# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Na5Bi(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986858'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium bismuth tetratungstate'
_chemical_formula_structural     'Na5 Bi (W O4)4'
_chemical_formula_moiety         'Na5 O16 Bi1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Bi Na5 O16 W4'
_chemical_formula_weight         1315.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.5433(4)
_cell_length_b                   11.5433(4)
_cell_length_c                   11.4136(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1520.84(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    12840
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      29.246

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.745
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   0.6549
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    41.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12840
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.510
_diffrn_reflns_theta_max         29.246
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1040
_reflns_number_gt                912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0047P)²+18.6463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000143(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1040
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0307
_refine_ls_wR_factor_gt          0.0297
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.5000 0.7500 0.1250 0.01032(9) Uani 1 4 d S T P . .
W W 0.18229(2) 0.84486(2) 0.11092(2) 0.00995(6) Uani 1 1 d . . . . .
Na1 Na 0.29533(18) 0.62936(18) -0.09386(18) 0.0147(4) Uani 1 1 d . . . . .
Na2 Na 0.0000 0.7500 -0.1250 0.0272(11) Uani 1 4 d S T P . .
O1 O 0.1488(3) 0.7210(3) 0.0261(3) 0.0165(8) Uani 1 1 d . . . . .
O2 O 0.1811(3) 0.9646(3) 0.0164(3) 0.0180(8) Uani 1 1 d . . . . .
O3 O 0.6162(3) 0.6881(3) -0.0428(3) 0.0146(8) Uani 1 1 d . . . . .
O4 O 0.4155(3) 0.5674(3) 0.0602(3) 0.0140(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi O4 2.437(3) 6_564 ?
Bi O4 2.437(3) 12_766 ?
Bi O4 2.437(3) . ?
Bi O4 2.437(3) 15_565 ?
Bi O3 2.445(3) 12_766 ?
Bi O3 2.445(3) 6_564 ?
Bi O3 2.445(3) 15_565 ?
Bi O3 2.445(3) . ?
Bi Na1 3.710(2) 15_565 ?
Bi Na1 3.710(2) 12_766 ?
Bi Na1 3.710(2) 6_564 ?
Bi Na1 3.710(2) . ?
W O2 1.753(4) . ?
W O1 1.769(4) . ?
W O3 1.789(4) 3 ?
W O4 1.805(3) 15_565 ?
W Na1 3.539(2) 14 ?
W Na1 3.568(2) 3 ?
W Na2 3.5885(2) . ?
W Na1 3.654(2) . ?
W Na1 3.721(2) 15_565 ?
Na1 O2 2.288(4) 11_565 ?
Na1 O4 2.351(4) . ?
Na1 O3 2.413(4) 6_564 ?
Na1 O1 2.419(4) . ?
Na1 O2 2.478(4) 14_545 ?
Na1 O1 2.534(4) 4_454 ?
Na1 W 3.539(2) 14_545 ?
Na1 W 3.568(2) 4_454 ?
Na1 Na1 3.6261(18) 3 ?
Na1 Na1 3.6261(18) 4_454 ?
Na1 Na2 3.700(2) . ?
Na2 O1 2.457(4) . ?
Na2 O1 2.458(4) 11_565 ?
Na2 O1 2.458(4) 16_665 ?
Na2 O1 2.458(4) 6_464 ?
Na2 W 3.5886(2) 11_565 ?
Na2 W 3.5885(2) 16_665 ?
Na2 W 3.5886(2) 6_464 ?
Na2 Na1 3.700(2) 11_565 ?
Na2 Na1 3.700(2) 16_665 ?
Na2 Na1 3.700(2) 6_464 ?
O1 Na1 2.534(4) 3 ?
O2 Na1 2.288(4) 16_665 ?
O2 Na1 2.478(4) 14 ?
O3 W 1.789(4) 4_454 ?
O3 Na1 2.413(4) 6_564 ?
O4 W 1.805(3) 12_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Bi O4 95.28(5) 6_564 12_766 ?
O4 Bi O4 144.68(16) 6_564 . ?
O4 Bi O4 95.28(5) 12_766 . ?
O4 Bi O4 95.28(5) 6_564 15_565 ?
O4 Bi O4 144.68(16) 12_766 15_565 ?
O4 Bi O4 95.28(5) . 15_565 ?
O4 Bi O3 69.29(12) 6_564 12_766 ?
O4 Bi O3 74.29(12) 12_766 12_766 ?
O4 Bi O3 145.99(12) . 12_766 ?
O4 Bi O3 78.20(12) 15_565 12_766 ?
O4 Bi O3 74.29(12) 6_564 6_564 ?
O4 Bi O3 145.99(12) 12_766 6_564 ?
O4 Bi O3 78.20(12) . 6_564 ?
O4 Bi O3 69.29(12) 15_565 6_564 ?
O3 Bi O3 127.86(11) 12_766 6_564 ?
O4 Bi O3 145.99(12) 6_564 15_565 ?
O4 Bi O3 78.20(12) 12_766 15_565 ?
O4 Bi O3 69.29(12) . 15_565 ?
O4 Bi O3 74.29(12) 15_565 15_565 ?
O3 Bi O3 76.86(17) 12_766 15_565 ?
O3 Bi O3 127.86(11) 6_564 15_565 ?
O4 Bi O3 78.20(12) 6_564 . ?
O4 Bi O3 69.29(12) 12_766 . ?
O4 Bi O3 74.29(12) . . ?
O4 Bi O3 145.99(12) 15_565 . ?
O3 Bi O3 127.86(11) 12_766 . ?
O3 Bi O3 76.86(17) 6_564 . ?
O3 Bi O3 127.86(11) 15_565 . ?
O4 Bi Na1 78.69(9) 6_564 15_565 ?
O4 Bi Na1 112.04(9) 12_766 15_565 ?
O4 Bi Na1 127.21(9) . 15_565 ?
O4 Bi Na1 38.39(9) 15_565 15_565 ?
O3 Bi Na1 39.90(9) 12_766 15_565 ?
O3 Bi Na1 97.79(9) 6_564 15_565 ?
O3 Bi Na1 73.27(9) 15_565 15_565 ?
O3 Bi Na1 156.86(9) . 15_565 ?
O4 Bi Na1 127.21(9) 6_564 12_766 ?
O4 Bi Na1 38.39(9) 12_766 12_766 ?
O4 Bi Na1 78.69(9) . 12_766 ?
O4 Bi Na1 112.04(9) 15_565 12_766 ?
O3 Bi Na1 73.27(9) 12_766 12_766 ?
O3 Bi Na1 156.86(9) 6_564 12_766 ?
O3 Bi Na1 39.90(9) 15_565 12_766 ?
O3 Bi Na1 97.79(9) . 12_766 ?
Na1 Bi Na1 95.34(6) 15_565 12_766 ?
O4 Bi Na1 38.39(9) 6_564 6_564 ?
O4 Bi Na1 78.69(9) 12_766 6_564 ?
O4 Bi Na1 112.04(9) . 6_564 ?
O4 Bi Na1 127.21(9) 15_565 6_564 ?
O3 Bi Na1 97.79(9) 12_766 6_564 ?
O3 Bi Na1 73.27(9) 6_564 6_564 ?
O3 Bi Na1 156.86(9) 15_565 6_564 ?
O3 Bi Na1 39.90(9) . 6_564 ?
Na1 Bi Na1 116.97(4) 15_565 6_564 ?
Na1 Bi Na1 116.97(4) 12_766 6_564 ?
O4 Bi Na1 112.04(9) 6_564 . ?
O4 Bi Na1 127.21(9) 12_766 . ?
O4 Bi Na1 38.39(9) . . ?
O4 Bi Na1 78.69(9) 15_565 . ?
O3 Bi Na1 156.86(9) 12_766 . ?
O3 Bi Na1 39.90(9) 6_564 . ?
O3 Bi Na1 97.79(9) 15_565 . ?
O3 Bi Na1 73.27(9) . . ?
Na1 Bi Na1 116.96(4) 15_565 . ?
Na1 Bi Na1 116.97(4) 12_766 . ?
Na1 Bi Na1 95.34(6) 6_564 . ?
O2 W O1 107.37(17) . . ?
O2 W O3 105.27(17) . 3 ?
O1 W O3 106.13(16) . 3 ?
O2 W O4 111.47(17) . 15_565 ?
O1 W O4 114.07(16) . 15_565 ?
O3 W O4 111.98(16) 3 15_565 ?
O2 W Na1 40.33(13) . 14 ?
O1 W Na1 143.15(12) . 14 ?
O3 W Na1 101.10(12) 3 14 ?
O4 W Na1 76.72(12) 15_565 14 ?
O2 W Na1 148.36(12) . 3 ?
O1 W Na1 41.62(12) . 3 ?
O3 W Na1 83.66(12) 3 3 ?
O4 W Na1 92.07(12) 15_565 3 ?
Na1 W Na1 168.76(5) 14 3 ?
O2 W Na2 76.94(12) . . ?
O1 W Na2 38.27(12) . . ?
O3 W Na2 92.71(11) 3 . ?
O4 W Na2 149.40(11) 15_565 . ?
Na1 W Na2 117.26(3) 14 . ?
Na1 W Na2 72.29(3) 3 . ?
O2 W Na1 98.39(12) . . ?
O1 W Na1 34.70(12) . . ?
O3 W Na1 139.82(12) 3 . ?
O4 W Na1 88.01(11) 15_565 . ?
Na1 W Na1 117.70(4) 14 . ?
Na1 W Na1 60.26(5) 3 . ?
Na2 W Na1 61.43(3) . . ?
O2 W Na1 100.14(13) . 15_565 ?
O1 W Na1 143.08(12) . 15_565 ?
O3 W Na1 89.38(12) 3 15_565 ?
O4 W Na1 30.46(12) 15_565 15_565 ?
Na1 W Na1 59.861(18) 14 15_565 ?
Na1 W Na1 110.41(4) 3 15_565 ?
Na2 W Na1 176.77(3) . 15_565 ?
Na1 W Na1 118.07(6) . 15_565 ?
O2 Na1 O4 142.33(16) 11_565 . ?
O2 Na1 O3 130.29(16) 11_565 6_564 ?
O4 Na1 O3 80.51(13) . 6_564 ?
O2 Na1 O1 109.62(15) 11_565 . ?
O4 Na1 O1 97.00(14) . . ?
O3 Na1 O1 77.13(13) 6_564 . ?
O2 Na1 O2 81.73(10) 11_565 14_545 ?
O4 Na1 O2 79.27(14) . 14_545 ?
O3 Na1 O2 144.05(15) 6_564 14_545 ?
O1 Na1 O2 76.22(14) . 14_545 ?
O2 Na1 O1 77.45(14) 11_565 4_454 ?
O4 Na1 O1 85.80(14) . 4_454 ?
O3 Na1 O1 85.12(14) 6_564 4_454 ?
O1 Na1 O1 161.26(14) . 4_454 ?
O2 Na1 O1 122.43(15) 14_545 4_454 ?
O2 Na1 W 61.28(11) 11_565 14_545 ?
O4 Na1 W 88.66(10) . 14_545 ?
O3 Na1 W 168.42(12) 6_564 14_545 ?
O1 Na1 W 100.32(11) . 14_545 ?
O2 Na1 W 27.25(9) 14_545 14_545 ?
O1 Na1 W 98.26(10) 4_454 14_545 ?
O2 Na1 W 102.10(11) 11_565 4_454 ?
O4 Na1 W 58.38(10) . 4_454 ?
O3 Na1 W 78.40(10) 6_564 4_454 ?
O1 Na1 W 147.83(11) . 4_454 ?
O2 Na1 W 114.48(11) 14_545 4_454 ?
O1 Na1 W 27.63(8) 4_454 4_454 ?
W Na1 W 99.46(5) 14_545 4_454 ?
O2 Na1 Na1 111.67(12) 11_565 3 ?
O4 Na1 Na1 70.01(9) . 3 ?
O3 Na1 Na1 106.20(11) 6_564 3 ?
O1 Na1 Na1 44.19(11) . 3 ?
O2 Na1 Na1 38.55(9) 14_545 3 ?
O1 Na1 Na1 150.64(11) 4_454 3 ?
W Na1 Na1 65.80(4) 14_545 3 ?
W Na1 Na1 126.83(5) 4_454 3 ?
O2 Na1 Na1 42.44(10) 11_565 4_454 ?
O4 Na1 Na1 105.17(12) . 4_454 ?
O3 Na1 Na1 124.22(12) 6_564 4_454 ?
O1 Na1 Na1 151.10(11) . 4_454 ?
O2 Na1 Na1 89.78(10) 14_545 4_454 ?
O1 Na1 Na1 41.72(10) 4_454 4_454 ?
W Na1 Na1 62.57(4) 14_545 4_454 ?
W Na1 Na1 61.05(6) 4_454 4_454 ?
Na1 Na1 Na1 128.26(4) 3 4_454 ?
O2 Na1 W 127.78(12) 11_565 . ?
O4 Na1 W 86.52(10) . . ?
O3 Na1 W 53.29(10) 6_564 . ?
O1 Na1 W 24.60(9) . . ?
O2 Na1 W 95.99(10) 14_545 . ?
O1 Na1 W 138.40(11) 4_454 . ?
W Na1 W 122.36(6) 14_545 . ?
W Na1 W 125.06(6) 4_454 . ?
Na1 Na1 W 58.68(5) 3 . ?
Na1 Na1 W 167.79(6) 4_454 . ?
O2 Na1 Na2 69.92(11) 11_565 . ?
O4 Na1 Na2 136.88(12) . . ?
O3 Na1 Na2 94.85(11) 6_564 . ?
O1 Na1 Na2 41.04(9) . . ?
O2 Na1 Na2 80.37(10) 14_545 . ?
O1 Na1 Na2 136.85(11) 4_454 . ?
W Na1 Na2 90.24(5) 14_545 . ?
W Na1 Na2 162.60(7) 4_454 . ?
Na1 Na1 Na2 70.36(6) 3 . ?
Na1 Na1 Na2 112.35(4) 4_454 . ?
W Na1 Na2 58.41(3) . . ?
O1 Na2 O1 119.51(10) . 11_565 ?
O1 Na2 O1 119.51(10) . 16_665 ?
O1 Na2 O1 90.85(17) 11_565 16_665 ?
O1 Na2 O1 90.85(17) . 6_464 ?
O1 Na2 O1 119.51(10) 11_565 6_464 ?
O1 Na2 O1 119.51(10) 16_665 6_464 ?
O1 Na2 W 26.48(8) . . ?
O1 Na2 W 145.07(9) 11_565 . ?
O1 Na2 W 103.50(8) 16_665 . ?
O1 Na2 W 80.89(8) 6_464 . ?
O1 Na2 W 103.50(8) . 11_565 ?
O1 Na2 W 26.48(8) 11_565 11_565 ?
O1 Na2 W 80.89(8) 16_665 11_565 ?
O1 Na2 W 145.07(9) 6_464 11_565 ?
W Na2 W 124.267(4) . 11_565 ?
O1 Na2 W 145.07(9) . 16_665 ?
O1 Na2 W 80.89(8) 11_565 16_665 ?
O1 Na2 W 26.48(8) 16_665 16_665 ?
O1 Na2 W 103.50(8) 6_464 16_665 ?
W Na2 W 124.267(4) . 16_665 ?
W Na2 W 82.755(7) 11_565 16_665 ?
O1 Na2 W 80.89(8) . 6_464 ?
O1 Na2 W 103.50(8) 11_565 6_464 ?
O1 Na2 W 145.07(9) 16_665 6_464 ?
O1 Na2 W 26.48(8) 6_464 6_464 ?
W Na2 W 82.755(7) . 6_464 ?
W Na2 W 124.267(4) 11_565 6_464 ?
W Na2 W 124.267(4) 16_665 6_464 ?
O1 Na2 Na1 40.27(9) . . ?
O1 Na2 Na1 85.97(9) 11_565 . ?
O1 Na2 Na1 101.83(9) 16_665 . ?
O1 Na2 Na1 128.91(9) 6_464 . ?
W Na2 Na1 60.16(3) . . ?
W Na2 Na1 64.54(3) 11_565 . ?
W Na2 Na1 125.03(3) 16_665 . ?
W Na2 Na1 110.69(3) 6_464 . ?
O1 Na2 Na1 101.84(9) . 11_565 ?
O1 Na2 Na1 40.27(9) 11_565 11_565 ?
O1 Na2 Na1 128.91(9) 16_665 11_565 ?
O1 Na2 Na1 85.97(9) 6_464 11_565 ?
W Na2 Na1 125.03(3) . 11_565 ?
W Na2 Na1 60.16(3) 11_565 11_565 ?
W Na2 Na1 110.69(3) 16_665 11_565 ?
W Na2 Na1 64.54(3) 6_464 11_565 ?
Na1 Na2 Na1 90.529(6) . 11_565 ?
O1 Na2 Na1 85.97(9) . 16_665 ?
O1 Na2 Na1 128.91(9) 11_565 16_665 ?
O1 Na2 Na1 40.27(9) 16_665 16_665 ?
O1 Na2 Na1 101.84(9) 6_464 16_665 ?
W Na2 Na1 64.54(3) . 16_665 ?
W Na2 Na1 110.69(3) 11_565 16_665 ?
W Na2 Na1 60.16(3) 16_665 16_665 ?
W Na2 Na1 125.03(3) 6_464 16_665 ?
Na1 Na2 Na1 90.529(6) . 16_665 ?
Na1 Na2 Na1 168.97(6) 11_565 16_665 ?
O1 Na2 Na1 128.91(9) . 6_464 ?
O1 Na2 Na1 101.83(9) 11_565 6_464 ?
O1 Na2 Na1 85.97(9) 16_665 6_464 ?
O1 Na2 Na1 40.27(9) 6_464 6_464 ?
W Na2 Na1 110.69(3) . 6_464 ?
W Na2 Na1 125.03(3) 11_565 6_464 ?
W Na2 Na1 64.54(3) 16_665 6_464 ?
W Na2 Na1 60.16(3) 6_464 6_464 ?
Na1 Na2 Na1 168.97(6) . 6_464 ?
Na1 Na2 Na1 90.529(6) 11_565 6_464 ?
Na1 Na2 Na1 90.529(6) 16_665 6_464 ?
W O1 Na1 120.70(18) . . ?
W O1 Na2 115.24(17) . . ?
Na1 O1 Na2 98.68(14) . . ?
W O1 Na1 110.75(17) . 3 ?
Na1 O1 Na1 94.09(15) . 3 ?
Na2 O1 Na1 115.48(15) . 3 ?
W O2 Na1 148.6(2) . 16_665 ?
W O2 Na1 112.42(18) . 14 ?
Na1 O2 Na1 99.01(14) 16_665 14 ?
W O3 Na1 126.05(18) 4_454 6_564 ?
W O3 Bi 129.26(18) 4_454 . ?
Na1 O3 Bi 99.57(14) 6_564 . ?
W O4 Na1 126.63(18) 12_766 . ?
W O4 Bi 128.51(17) 12_766 . ?
Na1 O4 Bi 101.55(14) . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.223

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Pr(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986859'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium praseodymium tetratungstate'
_chemical_formula_structural     'Na5 Pr (W O4)4'
_chemical_formula_moiety         'Na5 O16 Pr1 W4'
_chemical_melting_point          1002
_chemical_formula_sum            'Na5 O16 Pr W4'
_chemical_formula_weight         1247.26
_chemical_name_structure_type    Na5Lu(WO4)4


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.5765(2)
_cell_length_b                   11.5765(2)
_cell_length_c                   11.4797(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1538.46(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    26586
_cell_measurement_theta_min      2.499
_cell_measurement_theta_max      40.487

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.385
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   0.6011
_exptl_transmission_factor_max   0.7488
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    33.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26586
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         40.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2455
_reflns_number_gt                2191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+5.7511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000260(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2455
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0298
_refine_ls_wR_factor_gt          0.0289
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.18105(2) 0.65403(2) 0.10954(2) 0.00900(2) Uani 1 1 d . . . . .
Pr1 Pr 0.5000 0.7500 0.1250 0.00765(4) Uani 1 4 d S T P . .
Na1 Na 0.12175(10) 0.45446(10) -0.15701(10) 0.01594(19) Uani 1 1 d . . . . .
Na2 Na 0.0000 0.7500 -0.1250 0.0257(5) Uani 1 4 d S T P . .
O1 O 0.14931(17) 0.77859(16) 0.02504(17) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.18016(18) 0.53444(17) 0.01539(17) 0.0171(3) Uani 1 1 d . . . . .
O3 O 0.06144(15) 0.63468(16) 0.20620(16) 0.0130(3) Uani 1 1 d . . . . .
O4 O 0.31626(15) 0.66415(16) 0.18725(16) 0.0138(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.7563(19) . ?
W1 O1 1.7763(19) . ?
W1 O3 1.7885(18) . ?
W1 O4 1.8054(18) . ?
W1 Na1 3.5316(11) 3 ?
W1 Na1 3.5867(12) 14 ?
W1 Na2 3.58837(10) . ?
W1 Na1 3.6762(11) 16_665 ?
Pr1 O4 2.4541(17) 6_564 ?
Pr1 O4 2.4541(17) 12_766 ?
Pr1 O4 2.4541(17) 15_565 ?
Pr1 O4 2.4541(17) . ?
Pr1 O3 2.4583(18) 4_454 ?
Pr1 O3 2.4583(18) 13_565 ?
Pr1 O3 2.4583(18) 10_656 ?
Pr1 O3 2.4583(18) 7_554 ?
Pr1 Na1 3.7217(11) 5 ?
Pr1 Na1 3.7217(11) 16_665 ?
Pr1 Na1 3.7217(11) 11_665 ?
Pr1 Na1 3.7217(11) 2_565 ?
Na1 O2 2.287(2) . ?
Na1 O4 2.366(2) 2_564 ?
Na1 O1 2.422(2) 11_565 ?
Na1 O3 2.425(2) 9_565 ?
Na1 O2 2.475(2) 4_454 ?
Na1 O1 2.558(2) 14_545 ?
Na1 W1 3.5315(11) 4_454 ?
Na1 W1 3.5867(12) 14_545 ?
Na1 Na1 3.6334(10) 3 ?
Na1 Na1 3.6334(10) 4_454 ?
Na1 W1 3.6762(11) 11_565 ?
Na1 Na2 3.7185(11) . ?
Na2 O1 2.462(2) 11_565 ?
Na2 O1 2.462(2) 16_665 ?
Na2 O1 2.462(2) 6_464 ?
Na2 O1 2.463(2) . ?
Na2 W1 3.58836(10) 11_565 ?
Na2 W1 3.58836(10) 6_464 ?
Na2 W1 3.58836(10) 16_665 ?
Na2 Na1 3.7184(11) 16_665 ?
Na2 Na1 3.7184(11) 11_565 ?
Na2 Na1 3.7184(11) 6_464 ?
O1 Na1 2.422(2) 16_665 ?
O1 Na1 2.558(2) 14 ?
O2 Na1 2.475(2) 3 ?
O3 Na1 2.425(2) 9_565 ?
O3 Pr1 2.4583(18) 13_565 ?
O4 Na1 2.366(2) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 W1 O1 107.61(9) . . ?
O2 W1 O3 106.17(9) . . ?
O1 W1 O3 106.28(9) . . ?
O2 W1 O4 111.12(9) . . ?
O1 W1 O4 113.36(9) . . ?
O3 W1 O4 111.89(8) . . ?
O2 W1 Na1 40.51(7) . 3 ?
O1 W1 Na1 143.08(7) . 3 ?
O3 W1 Na1 102.01(6) . 3 ?
O4 W1 Na1 76.19(6) . 3 ?
O2 W1 Na1 148.95(7) . 14 ?
O1 W1 Na1 41.94(7) . 14 ?
O3 W1 Na1 83.05(6) . 14 ?
O4 W1 Na1 91.60(6) . 14 ?
Na1 W1 Na1 167.77(3) 3 14 ?
O2 W1 Na2 77.23(7) . . ?
O1 W1 Na2 38.56(6) . . ?
O3 W1 Na2 92.99(6) . . ?
O4 W1 Na2 148.99(6) . . ?
Na1 W1 Na2 117.733(19) 3 . ?
Na1 W1 Na2 72.66(2) 14 . ?
O2 W1 Na1 98.82(7) . 16_665 ?
O1 W1 Na1 34.17(6) . 16_665 ?
O3 W1 Na1 139.23(6) . 16_665 ?
O4 W1 Na1 87.45(6) . 16_665 ?
Na1 W1 Na1 117.72(2) 3 16_665 ?
Na1 W1 Na1 60.02(3) 14 16_665 ?
Na2 W1 Na1 61.561(18) . 16_665 ?
O4 Pr1 O4 94.86(2) 6_564 12_766 ?
O4 Pr1 O4 94.86(2) 6_564 15_565 ?
O4 Pr1 O4 146.14(9) 12_766 15_565 ?
O4 Pr1 O4 146.14(9) 6_564 . ?
O4 Pr1 O4 94.86(2) 12_766 . ?
O4 Pr1 O4 94.86(2) 15_565 . ?
O4 Pr1 O3 144.82(6) 6_564 4_454 ?
O4 Pr1 O3 74.91(6) 12_766 4_454 ?
O4 Pr1 O3 78.54(6) 15_565 4_454 ?
O4 Pr1 O3 69.00(6) . 4_454 ?
O4 Pr1 O3 78.54(6) 6_564 13_565 ?
O4 Pr1 O3 144.82(6) 12_766 13_565 ?
O4 Pr1 O3 69.00(6) 15_565 13_565 ?
O4 Pr1 O3 74.91(6) . 13_565 ?
O3 Pr1 O3 128.42(5) 4_454 13_565 ?
O4 Pr1 O3 74.91(6) 6_564 10_656 ?
O4 Pr1 O3 69.00(6) 12_766 10_656 ?
O4 Pr1 O3 144.82(6) 15_565 10_656 ?
O4 Pr1 O3 78.54(6) . 10_656 ?
O3 Pr1 O3 128.42(5) 4_454 10_656 ?
O3 Pr1 O3 75.95(9) 13_565 10_656 ?
O4 Pr1 O3 69.00(6) 6_564 7_554 ?
O4 Pr1 O3 78.54(6) 12_766 7_554 ?
O4 Pr1 O3 74.91(6) 15_565 7_554 ?
O4 Pr1 O3 144.82(6) . 7_554 ?
O3 Pr1 O3 75.95(9) 4_454 7_554 ?
O3 Pr1 O3 128.42(5) 13_565 7_554 ?
O3 Pr1 O3 128.42(5) 10_656 7_554 ?
O4 Pr1 Na1 38.60(5) 6_564 5 ?
O4 Pr1 Na1 126.42(5) 12_766 5 ?
O4 Pr1 Na1 78.34(5) 15_565 5 ?
O4 Pr1 Na1 112.95(5) . 5 ?
O3 Pr1 Na1 156.88(4) 4_454 5 ?
O3 Pr1 Na1 40.02(4) 13_565 5 ?
O3 Pr1 Na1 72.89(5) 10_656 5 ?
O3 Pr1 Na1 98.07(5) 7_554 5 ?
O4 Pr1 Na1 126.42(5) 6_564 16_665 ?
O4 Pr1 Na1 112.95(5) 12_766 16_665 ?
O4 Pr1 Na1 38.60(5) 15_565 16_665 ?
O4 Pr1 Na1 78.34(5) . 16_665 ?
O3 Pr1 Na1 40.02(4) 4_454 16_665 ?
O3 Pr1 Na1 98.07(5) 13_565 16_665 ?
O3 Pr1 Na1 156.88(4) 10_656 16_665 ?
O3 Pr1 Na1 72.89(5) 7_554 16_665 ?
Na1 Pr1 Na1 116.88(2) 5 16_665 ?
O4 Pr1 Na1 78.34(5) 6_564 11_665 ?
O4 Pr1 Na1 38.60(5) 12_766 11_665 ?
O4 Pr1 Na1 112.95(5) 15_565 11_665 ?
O4 Pr1 Na1 126.42(5) . 11_665 ?
O3 Pr1 Na1 72.89(5) 4_454 11_665 ?
O3 Pr1 Na1 156.88(4) 13_565 11_665 ?
O3 Pr1 Na1 98.07(5) 10_656 11_665 ?
O3 Pr1 Na1 40.02(4) 7_554 11_665 ?
Na1 Pr1 Na1 116.88(2) 5 11_665 ?
Na1 Pr1 Na1 95.49(4) 16_665 11_665 ?
O4 Pr1 Na1 112.95(5) 6_564 2_565 ?
O4 Pr1 Na1 78.34(5) 12_766 2_565 ?
O4 Pr1 Na1 126.42(5) 15_565 2_565 ?
O4 Pr1 Na1 38.60(5) . 2_565 ?
O3 Pr1 Na1 98.07(5) 4_454 2_565 ?
O3 Pr1 Na1 72.89(5) 13_565 2_565 ?
O3 Pr1 Na1 40.02(4) 10_656 2_565 ?
O3 Pr1 Na1 156.88(4) 7_554 2_565 ?
Na1 Pr1 Na1 95.49(4) 5 2_565 ?
Na1 Pr1 Na1 116.88(2) 16_665 2_565 ?
Na1 Pr1 Na1 116.88(2) 11_665 2_565 ?
O2 Na1 O4 143.05(9) . 2_564 ?
O2 Na1 O1 109.44(8) . 11_565 ?
O4 Na1 O1 96.77(8) 2_564 11_565 ?
O2 Na1 O3 129.22(9) . 9_565 ?
O4 Na1 O3 80.93(7) 2_564 9_565 ?
O1 Na1 O3 77.16(7) 11_565 9_565 ?
O2 Na1 O2 82.41(5) . 4_454 ?
O4 Na1 O2 79.07(7) 2_564 4_454 ?
O1 Na1 O2 76.13(7) 11_565 4_454 ?
O3 Na1 O2 144.23(8) 9_565 4_454 ?
O2 Na1 O1 76.87(8) . 14_545 ?
O4 Na1 O1 87.01(7) 2_564 14_545 ?
O1 Na1 O1 160.63(7) 11_565 14_545 ?
O3 Na1 O1 84.74(7) 9_565 14_545 ?
O2 Na1 O1 123.22(8) 4_454 14_545 ?
O2 Na1 W1 61.83(6) . 4_454 ?
O4 Na1 W1 88.73(5) 2_564 4_454 ?
O1 Na1 W1 100.36(6) 11_565 4_454 ?
O3 Na1 W1 168.93(6) 9_565 4_454 ?
O2 Na1 W1 27.45(5) 4_454 4_454 ?
O1 Na1 W1 98.71(5) 14_545 4_454 ?
O2 Na1 W1 101.80(6) . 14_545 ?
O4 Na1 W1 59.60(5) 2_564 14_545 ?
O1 Na1 W1 148.00(6) 11_565 14_545 ?
O3 Na1 W1 77.89(5) 9_565 14_545 ?
O2 Na1 W1 115.62(6) 4_454 14_545 ?
O1 Na1 W1 27.66(4) 14_545 14_545 ?
W1 Na1 W1 100.29(3) 4_454 14_545 ?
O2 Na1 Na1 42.23(5) . 3 ?
O4 Na1 Na1 106.02(6) 2_564 3 ?
O1 Na1 Na1 150.78(6) 11_565 3 ?
O3 Na1 Na1 123.78(7) 9_565 3 ?
O2 Na1 Na1 90.29(5) 4_454 3 ?
O1 Na1 Na1 41.69(5) 14_545 3 ?
W1 Na1 Na1 62.87(2) 4_454 3 ?
W1 Na1 Na1 61.21(3) 14_545 3 ?
O2 Na1 Na1 112.42(7) . 4_454 ?
O4 Na1 Na1 69.18(5) 2_564 4_454 ?
O1 Na1 Na1 44.63(6) 11_565 4_454 ?
O3 Na1 Na1 106.39(6) 9_565 4_454 ?
O2 Na1 Na1 38.40(5) 4_454 4_454 ?
O1 Na1 Na1 151.13(6) 14_545 4_454 ?
W1 Na1 Na1 65.84(3) 4_454 4_454 ?
W1 Na1 Na1 127.34(3) 14_545 4_454 ?
Na1 Na1 Na1 128.60(2) 3 4_454 ?
O2 Na1 W1 127.16(7) . 11_565 ?
O4 Na1 W1 86.52(6) 2_564 11_565 ?
O1 Na1 W1 24.33(5) 11_565 11_565 ?
O3 Na1 W1 53.60(5) 9_565 11_565 ?
O2 Na1 W1 95.71(6) 4_454 11_565 ?
O1 Na1 W1 138.34(6) 14_545 11_565 ?
W1 Na1 W1 122.22(3) 4_454 11_565 ?
W1 Na1 W1 125.23(3) 14_545 11_565 ?
Na1 Na1 W1 166.96(3) 3 11_565 ?
Na1 Na1 W1 58.77(3) 4_454 11_565 ?
O2 Na1 Na2 69.76(6) . . ?
O4 Na1 Na2 136.36(6) 2_564 . ?
O1 Na1 Na2 40.83(5) 11_565 . ?
O3 Na1 Na2 94.77(5) 9_565 . ?
O2 Na1 Na2 80.06(6) 4_454 . ?
O1 Na1 Na2 136.15(6) 14_545 . ?
W1 Na1 Na2 90.01(2) 4_454 . ?
W1 Na1 Na2 161.76(4) 14_545 . ?
Na1 Na1 Na2 111.98(2) 3 . ?
Na1 Na1 Na2 70.64(4) 4_454 . ?
W1 Na1 Na2 58.056(17) 11_565 . ?
O1 Na2 O1 91.23(9) 11_565 16_665 ?
O1 Na2 O1 119.29(5) 11_565 6_464 ?
O1 Na2 O1 119.29(5) 16_665 6_464 ?
O1 Na2 O1 119.29(5) 11_565 . ?
O1 Na2 O1 119.29(5) 16_665 . ?
O1 Na2 O1 91.23(9) 6_464 . ?
O1 Na2 W1 26.72(4) 11_565 11_565 ?
O1 Na2 W1 81.00(5) 16_665 11_565 ?
O1 Na2 W1 103.24(4) 6_464 11_565 ?
O1 Na2 W1 145.15(5) . 11_565 ?
O1 Na2 W1 145.15(5) 11_565 6_464 ?
O1 Na2 W1 103.24(4) 16_665 6_464 ?
O1 Na2 W1 26.72(4) 6_464 6_464 ?
O1 Na2 W1 81.00(5) . 6_464 ?
W1 Na2 W1 124.261(2) 11_565 6_464 ?
O1 Na2 W1 81.00(5) 11_565 16_665 ?
O1 Na2 W1 26.72(4) 16_665 16_665 ?
O1 Na2 W1 145.15(5) 6_464 16_665 ?
O1 Na2 W1 103.24(4) . 16_665 ?
W1 Na2 W1 82.765(3) 11_565 16_665 ?
W1 Na2 W1 124.261(2) 6_464 16_665 ?
O1 Na2 W1 103.24(4) 11_565 . ?
O1 Na2 W1 145.15(5) 16_665 . ?
O1 Na2 W1 81.00(5) 6_464 . ?
O1 Na2 W1 26.72(4) . . ?
W1 Na2 W1 124.261(2) 11_565 . ?
W1 Na2 W1 82.765(3) 6_464 . ?
W1 Na2 W1 124.262(2) 16_665 . ?
O1 Na2 Na1 102.21(5) 11_565 16_665 ?
O1 Na2 Na1 85.80(5) 16_665 16_665 ?
O1 Na2 Na1 128.88(5) 6_464 16_665 ?
O1 Na2 Na1 40.01(5) . 16_665 ?
W1 Na2 Na1 125.478(19) 11_565 16_665 ?
W1 Na2 Na1 110.239(19) 6_464 16_665 ?
W1 Na2 Na1 64.398(17) 16_665 16_665 ?
W1 Na2 Na1 60.382(17) . 16_665 ?
O1 Na2 Na1 85.80(5) 11_565 11_565 ?
O1 Na2 Na1 102.21(5) 16_665 11_565 ?
O1 Na2 Na1 40.01(5) 6_464 11_565 ?
O1 Na2 Na1 128.88(5) . 11_565 ?
W1 Na2 Na1 64.398(17) 11_565 11_565 ?
W1 Na2 Na1 60.382(17) 6_464 11_565 ?
W1 Na2 Na1 125.478(19) 16_665 11_565 ?
W1 Na2 Na1 110.239(19) . 11_565 ?
Na1 Na2 Na1 168.66(4) 16_665 11_565 ?
O1 Na2 Na1 128.88(5) 11_565 6_464 ?
O1 Na2 Na1 40.01(5) 16_665 6_464 ?
O1 Na2 Na1 85.80(5) 6_464 6_464 ?
O1 Na2 Na1 102.21(5) . 6_464 ?
W1 Na2 Na1 110.239(19) 11_565 6_464 ?
W1 Na2 Na1 64.398(17) 6_464 6_464 ?
W1 Na2 Na1 60.382(17) 16_665 6_464 ?
W1 Na2 Na1 125.478(19) . 6_464 ?
Na1 Na2 Na1 90.559(4) 16_665 6_464 ?
Na1 Na2 Na1 90.559(4) 11_565 6_464 ?
O1 Na2 Na1 40.01(5) 11_565 . ?
O1 Na2 Na1 128.88(5) 16_665 . ?
O1 Na2 Na1 102.21(5) 6_464 . ?
O1 Na2 Na1 85.80(5) . . ?
W1 Na2 Na1 60.382(17) 11_565 . ?
W1 Na2 Na1 125.478(19) 6_464 . ?
W1 Na2 Na1 110.239(19) 16_665 . ?
W1 Na2 Na1 64.398(17) . . ?
Na1 Na2 Na1 90.559(4) 16_665 . ?
Na1 Na2 Na1 90.560(4) 11_565 . ?
Na1 Na2 Na1 168.66(4) 6_464 . ?
W1 O1 Na1 121.50(10) . 16_665 ?
W1 O1 Na2 114.71(9) . . ?
Na1 O1 Na2 99.16(7) 16_665 . ?
W1 O1 Na1 110.40(9) . 14 ?
Na1 O1 Na1 93.68(8) 16_665 14 ?
Na2 O1 Na1 115.70(8) . 14 ?
W1 O2 Na1 148.57(12) . . ?
W1 O2 Na1 112.04(10) . 3 ?
Na1 O2 Na1 99.38(7) . 3 ?
W1 O3 Na1 125.86(10) . 9_565 ?
W1 O3 Pr1 130.17(9) . 13_565 ?
Na1 O3 Pr1 99.30(7) 9_565 13_565 ?
W1 O4 Na1 126.78(9) . 2_565 ?
W1 O4 Pr1 129.33(9) . . ?
Na1 O4 Pr1 101.08(7) 2_565 . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.277

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Tb(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986861'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium terbium tetratungstate'
_chemical_formula_structural     'Na5 Tb (W O4)4'
_chemical_formula_moiety         'Na5 O16 Tb1 W4'
_chemical_formula_sum            'Na5 O16 Tb W4'
_chemical_formula_weight         1265.27
_chemical_name_structure_type    Na5Lu(WO4)4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4690(5)
_cell_length_b                   11.4690(5)
_cell_length_c                   11.3791(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1496.78(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    15674
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      37.475

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.615
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   0.5804
_exptl_transmission_factor_max   0.7479
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    35.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15674
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         37.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1961
_reflns_number_gt                1718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0107P)²+12.0830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000039(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1961
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.7500 0.1250 0.00729(5) Uani 1 4 d S T P . .
W1 W 0.81768(2) 0.34362(2) -0.11345(2) 0.00850(4) Uani 1 1 d . . . . .
Na1 Na 0.29471(13) 0.87001(13) -0.09495(14) 0.0147(3) Uani 1 1 d . . . . .
Na2 Na 1.0000 0.2500 0.1250 0.0247(7) Uani 1 4 d S T P . .
O1 O 0.8512(2) 0.2199(2) -0.0264(2) 0.0147(5) Uani 1 1 d . . . . .
O2 O 0.8195(2) 0.4650(2) -0.0197(2) 0.0157(5) Uani 1 1 d . . . . .
O3 O 0.3864(2) 0.6884(2) -0.0388(2) 0.0122(4) Uani 1 1 d . . . . .
O4 O 0.6799(2) 0.3329(2) -0.1895(2) 0.0128(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.382(2) . ?
Tb1 O3 2.382(2) 15_565 ?
Tb1 O3 2.382(2) 12_766 ?
Tb1 O3 2.382(2) 6_564 ?
Tb1 O4 2.388(2) 14 ?
Tb1 O4 2.388(2) 9_665 ?
Tb1 O4 2.388(2) 8_454 ?
Tb1 O4 2.388(2) 3 ?
Tb1 Na1 3.7016(15) 15_565 ?
Tb1 Na1 3.7016(15) 6_564 ?
Tb1 Na1 3.7016(15) 12_766 ?
Tb1 Na1 3.7017(15) . ?
W1 O2 1.754(2) . ?
W1 O1 1.773(3) . ?
W1 O3 1.790(2) 11_665 ?
W1 O4 1.806(2) . ?
W1 Na1 3.5338(15) 16_755 ?
W1 Na1 3.5345(15) 6_564 ?
W1 Na2 3.58995(18) . ?
W1 Na1 3.6453(15) 9_665 ?
W1 Na1 3.7039(16) 4_454 ?
W1 Na1 3.7266(16) 11_665 ?
Na1 O2 2.296(3) 4_464 ?
Na1 O4 2.360(3) 3 ?
Na1 O1 2.403(3) 9_665 ?
Na1 O3 2.419(3) . ?
Na1 O2 2.456(3) 6_564 ?
Na1 O1 2.507(3) 11_675 ?
Na1 W1 3.5337(15) 11_675 ?
Na1 W1 3.5345(15) 6_564 ?
Na1 Na1 3.6143(13) 7_554 ?
Na1 Na1 3.6144(13) 8_354 ?
Na1 W1 3.6453(15) 9_665 ?
Na1 Na2 3.6655(15) 9_665 ?
Na2 O1 2.449(3) . ?
Na2 O1 2.449(3) 15_665 ?
Na2 O1 2.449(3) 12_756 ?
Na2 O1 2.449(3) 6_654 ?
Na2 W1 3.58992(18) 15_665 ?
Na2 W1 3.58992(18) 6_654 ?
Na2 W1 3.58992(19) 12_756 ?
Na2 Na1 3.6655(15) 9_665 ?
Na2 Na1 3.6655(15) 14_645 ?
Na2 Na1 3.6655(15) 3_655 ?
Na2 Na1 3.6655(15) 8_444 ?
O1 Na1 2.402(3) 9_665 ?
O1 Na1 2.507(3) 16_755 ?
O2 Na1 2.296(3) 3_655 ?
O2 Na1 2.456(3) 6_564 ?
O3 W1 1.790(2) 16_655 ?
O4 Na1 2.360(3) 4_454 ?
O4 Tb1 2.388(2) 9_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O3 127.79(8) . 15_565 ?
O3 Tb1 O3 127.79(8) . 12_766 ?
O3 Tb1 O3 76.96(12) 15_565 12_766 ?
O3 Tb1 O3 76.96(12) . 6_564 ?
O3 Tb1 O3 127.79(8) 15_565 6_564 ?
O3 Tb1 O3 127.79(8) 12_766 6_564 ?
O3 Tb1 O4 146.27(9) . 14 ?
O3 Tb1 O4 78.33(8) 15_565 14 ?
O3 Tb1 O4 73.78(8) 12_766 14 ?
O3 Tb1 O4 69.51(8) 6_564 14 ?
O3 Tb1 O4 69.51(8) . 9_665 ?
O3 Tb1 O4 73.78(8) 15_565 9_665 ?
O3 Tb1 O4 78.33(8) 12_766 9_665 ?
O3 Tb1 O4 146.27(9) 6_564 9_665 ?
O4 Tb1 O4 144.17(12) 14 9_665 ?
O3 Tb1 O4 73.78(8) . 8_454 ?
O3 Tb1 O4 146.27(9) 15_565 8_454 ?
O3 Tb1 O4 69.51(8) 12_766 8_454 ?
O3 Tb1 O4 78.33(8) 6_564 8_454 ?
O4 Tb1 O4 95.43(3) 14 8_454 ?
O4 Tb1 O4 95.43(3) 9_665 8_454 ?
O3 Tb1 O4 78.33(8) . 3 ?
O3 Tb1 O4 69.51(8) 15_565 3 ?
O3 Tb1 O4 146.27(9) 12_766 3 ?
O3 Tb1 O4 73.78(8) 6_564 3 ?
O4 Tb1 O4 95.43(3) 14 3 ?
O4 Tb1 O4 95.43(3) 9_665 3 ?
O4 Tb1 O4 144.17(12) 8_454 3 ?
O3 Tb1 Na1 157.13(6) . 15_565 ?
O3 Tb1 Na1 39.93(6) 15_565 15_565 ?
O3 Tb1 Na1 73.04(7) 12_766 15_565 ?
O3 Tb1 Na1 97.88(7) 6_564 15_565 ?
O4 Tb1 Na1 38.50(6) 14 15_565 ?
O4 Tb1 Na1 111.51(7) 9_665 15_565 ?
O4 Tb1 Na1 127.56(7) 8_454 15_565 ?
O4 Tb1 Na1 78.84(6) 3 15_565 ?
O3 Tb1 Na1 73.04(7) . 6_564 ?
O3 Tb1 Na1 157.13(6) 15_565 6_564 ?
O3 Tb1 Na1 97.88(7) 12_766 6_564 ?
O3 Tb1 Na1 39.93(6) 6_564 6_564 ?
O4 Tb1 Na1 78.84(6) 14 6_564 ?
O4 Tb1 Na1 127.56(7) 9_665 6_564 ?
O4 Tb1 Na1 38.50(6) 8_454 6_564 ?
O4 Tb1 Na1 111.51(7) 3 6_564 ?
Na1 Tb1 Na1 117.20(3) 15_565 6_564 ?
O3 Tb1 Na1 97.89(7) . 12_766 ?
O3 Tb1 Na1 73.04(7) 15_565 12_766 ?
O3 Tb1 Na1 39.93(6) 12_766 12_766 ?
O3 Tb1 Na1 157.13(6) 6_564 12_766 ?
O4 Tb1 Na1 111.51(7) 14 12_766 ?
O4 Tb1 Na1 38.50(6) 9_665 12_766 ?
O4 Tb1 Na1 78.84(6) 8_454 12_766 ?
O4 Tb1 Na1 127.56(7) 3 12_766 ?
Na1 Tb1 Na1 94.92(5) 15_565 12_766 ?
Na1 Tb1 Na1 117.20(3) 6_564 12_766 ?
O3 Tb1 Na1 39.93(6) . . ?
O3 Tb1 Na1 97.89(7) 15_565 . ?
O3 Tb1 Na1 157.13(6) 12_766 . ?
O3 Tb1 Na1 73.04(7) 6_564 . ?
O4 Tb1 Na1 127.56(7) 14 . ?
O4 Tb1 Na1 78.84(6) 9_665 . ?
O4 Tb1 Na1 111.51(7) 8_454 . ?
O4 Tb1 Na1 38.50(6) 3 . ?
Na1 Tb1 Na1 117.20(3) 15_565 . ?
Na1 Tb1 Na1 94.91(5) 6_564 . ?
Na1 Tb1 Na1 117.20(3) 12_766 . ?
O2 W1 O1 107.03(13) . . ?
O2 W1 O3 105.49(12) . 11_665 ?
O1 W1 O3 106.34(11) . 11_665 ?
O2 W1 O4 110.86(12) . . ?
O1 W1 O4 113.79(11) . . ?
O3 W1 O4 112.80(11) 11_665 . ?
O2 W1 Na1 148.10(9) . 16_755 ?
O1 W1 Na1 41.78(9) . 16_755 ?
O3 W1 Na1 83.37(9) 11_665 16_755 ?
O4 W1 Na1 92.68(9) . 16_755 ?
O2 W1 Na1 39.71(9) . 6_564 ?
O1 W1 Na1 142.17(9) . 6_564 ?
O3 W1 Na1 101.55(9) 11_665 6_564 ?
O4 W1 Na1 76.86(9) . 6_564 ?
Na1 W1 Na1 169.48(3) 16_755 6_564 ?
O2 W1 Na2 76.74(9) . . ?
O1 W1 Na2 37.99(9) . . ?
O3 W1 Na2 93.28(8) 11_665 . ?
O4 W1 Na2 148.40(8) . . ?
Na1 W1 Na2 72.14(3) 16_755 . ?
Na1 W1 Na2 116.44(3) 6_564 . ?
O2 W1 Na1 98.15(9) . 9_665 ?
O1 W1 Na1 34.45(9) . 9_665 ?
O3 W1 Na1 139.76(9) 11_665 9_665 ?
O4 W1 Na1 87.53(8) . 9_665 ?
Na1 W1 Na1 60.44(3) 16_755 9_665 ?
Na1 W1 Na1 117.19(3) 6_564 9_665 ?
Na2 W1 Na1 60.87(2) . 9_665 ?
O2 W1 Na1 99.53(9) . 4_454 ?
O1 W1 Na1 143.80(9) . 4_454 ?
O3 W1 Na1 89.28(8) 11_665 4_454 ?
O4 W1 Na1 31.46(8) . 4_454 ?
Na1 W1 Na1 111.34(3) 16_755 4_454 ?
Na1 W1 Na1 59.857(13) 6_564 4_454 ?
Na2 W1 Na1 175.93(2) . 4_454 ?
Na1 W1 Na1 118.60(4) 9_665 4_454 ?
O2 W1 Na1 78.08(9) . 11_665 ?
O1 W1 Na1 98.28(9) . 11_665 ?
O3 W1 Na1 32.61(8) 11_665 11_665 ?
O4 W1 Na1 140.94(8) . 11_665 ?
Na1 W1 Na1 97.37(3) 16_755 11_665 ?
Na1 W1 Na1 91.58(5) 6_564 11_665 ?
Na2 W1 Na1 69.93(2) . 11_665 ?
Na1 W1 Na1 129.99(3) 9_665 11_665 ?
Na1 W1 Na1 111.12(3) 4_454 11_665 ?
O2 Na1 O4 142.93(11) 4_464 3 ?
O2 Na1 O1 110.49(11) 4_464 9_665 ?
O4 Na1 O1 96.23(11) 3 9_665 ?
O2 Na1 O3 131.45(12) 4_464 . ?
O4 Na1 O3 78.13(10) 3 . ?
O1 Na1 O3 77.40(10) 9_665 . ?
O2 Na1 O2 81.76(7) 4_464 6_564 ?
O4 Na1 O2 80.30(10) 3 6_564 ?
O1 Na1 O2 76.03(10) 9_665 6_564 ?
O3 Na1 O2 143.45(11) . 6_564 ?
O2 Na1 O1 76.93(10) 4_464 11_675 ?
O4 Na1 O1 85.56(10) 3 11_675 ?
O1 Na1 O1 161.85(10) 9_665 11_675 ?
O3 Na1 O1 85.35(10) . 11_675 ?
O2 Na1 O1 121.98(10) 6_564 11_675 ?
O2 Na1 W1 102.08(8) 4_464 11_675 ?
O4 Na1 W1 57.62(7) 3 11_675 ?
O1 Na1 W1 147.11(9) 9_665 11_675 ?
O3 Na1 W1 77.74(7) . 11_675 ?
O2 Na1 W1 114.10(8) 6_564 11_675 ?
O1 Na1 W1 28.11(6) 11_675 11_675 ?
O2 Na1 W1 61.47(8) 4_464 6_564 ?
O4 Na1 W1 89.48(8) 3 6_564 ?
O1 Na1 W1 100.30(8) 9_665 6_564 ?
O3 Na1 W1 166.99(9) . 6_564 ?
O2 Na1 W1 27.15(6) 6_564 6_564 ?
O1 Na1 W1 97.77(7) 11_675 6_564 ?
W1 Na1 W1 99.09(4) 11_675 6_564 ?
O2 Na1 Na1 42.15(7) 4_464 7_554 ?
O4 Na1 Na1 105.51(8) 3 7_554 ?
O1 Na1 Na1 151.50(8) 9_665 7_554 ?
O3 Na1 Na1 124.57(9) . 7_554 ?
O2 Na1 Na1 89.52(7) 6_564 7_554 ?
O1 Na1 Na1 41.48(7) 11_675 7_554 ?
W1 Na1 Na1 61.31(4) 11_675 7_554 ?
W1 Na1 Na1 62.40(3) 6_564 7_554 ?
O2 Na1 Na1 112.28(9) 4_464 8_354 ?
O4 Na1 Na1 70.19(7) 3 8_354 ?
O1 Na1 Na1 43.73(8) 9_665 8_354 ?
O3 Na1 Na1 105.44(8) . 8_354 ?
O2 Na1 Na1 38.86(7) 6_564 8_354 ?
O1 Na1 Na1 150.23(8) 11_675 8_354 ?
W1 Na1 Na1 126.05(4) 11_675 8_354 ?
W1 Na1 Na1 66.00(3) 6_564 8_354 ?
Na1 Na1 Na1 128.28(3) 7_554 8_354 ?
O2 Na1 W1 128.73(9) 4_464 9_665 ?
O4 Na1 W1 85.33(8) 3 9_665 ?
O1 Na1 W1 24.67(6) 9_665 9_665 ?
O3 Na1 W1 53.37(7) . 9_665 ?
O2 Na1 W1 95.88(8) 6_564 9_665 ?
O1 Na1 W1 138.72(8) 11_675 9_665 ?
W1 Na1 W1 124.48(4) 11_675 9_665 ?
W1 Na1 W1 122.30(5) 6_564 9_665 ?
Na1 Na1 W1 168.61(5) 7_554 9_665 ?
Na1 Na1 W1 58.25(4) 8_354 9_665 ?
O2 Na1 Na2 70.45(8) 4_464 9_665 ?
O4 Na1 Na2 136.69(9) 3 9_665 ?
O1 Na1 Na2 41.41(7) 9_665 9_665 ?
O3 Na1 Na2 95.87(7) . 9_665 ?
O2 Na1 Na2 80.22(7) 6_564 9_665 ?
O1 Na1 Na2 137.20(8) 11_675 9_665 ?
W1 Na1 Na2 163.34(5) 11_675 9_665 ?
W1 Na1 Na2 90.41(3) 6_564 9_665 ?
Na1 Na1 Na2 112.60(3) 7_554 9_665 ?
Na1 Na1 Na2 70.36(5) 8_354 9_665 ?
W1 Na1 Na2 58.82(2) 9_665 9_665 ?
O1 Na2 O1 119.66(7) . 15_665 ?
O1 Na2 O1 119.66(7) . 12_756 ?
O1 Na2 O1 90.59(12) 15_665 12_756 ?
O1 Na2 O1 90.59(12) . 6_654 ?
O1 Na2 O1 119.66(7) 15_665 6_654 ?
O1 Na2 O1 119.66(7) 12_756 6_654 ?
O1 Na2 W1 145.31(6) . 15_665 ?
O1 Na2 W1 26.46(6) 15_665 15_665 ?
O1 Na2 W1 80.32(6) 12_756 15_665 ?
O1 Na2 W1 103.96(6) 6_654 15_665 ?
O1 Na2 W1 80.32(6) . 6_654 ?
O1 Na2 W1 145.31(6) 15_665 6_654 ?
O1 Na2 W1 103.96(6) 12_756 6_654 ?
O1 Na2 W1 26.46(6) 6_654 6_654 ?
W1 Na2 W1 124.839(3) 15_665 6_654 ?
O1 Na2 W1 103.95(6) . 12_756 ?
O1 Na2 W1 80.32(6) 15_665 12_756 ?
O1 Na2 W1 26.46(6) 12_756 12_756 ?
O1 Na2 W1 145.31(6) 6_654 12_756 ?
W1 Na2 W1 81.805(6) 15_665 12_756 ?
W1 Na2 W1 124.839(3) 6_654 12_756 ?
O1 Na2 W1 26.46(6) . . ?
O1 Na2 W1 103.96(6) 15_665 . ?
O1 Na2 W1 145.31(6) 12_756 . ?
O1 Na2 W1 80.32(6) 6_654 . ?
W1 Na2 W1 124.839(3) 15_665 . ?
W1 Na2 W1 81.805(6) 6_654 . ?
W1 Na2 W1 124.838(3) 12_756 . ?
O1 Na2 Na1 40.45(6) . 9_665 ?
O1 Na2 Na1 101.37(7) 15_665 9_665 ?
O1 Na2 Na1 86.23(7) 12_756 9_665 ?
O1 Na2 Na1 129.03(7) 6_654 9_665 ?
W1 Na2 Na1 124.40(3) 15_665 9_665 ?
W1 Na2 Na1 110.75(3) 6_654 9_665 ?
W1 Na2 Na1 64.91(2) 12_756 9_665 ?
W1 Na2 Na1 60.31(2) . 9_665 ?
O1 Na2 Na1 129.03(7) . 14_645 ?
O1 Na2 Na1 86.23(7) 15_665 14_645 ?
O1 Na2 Na1 101.37(7) 12_756 14_645 ?
O1 Na2 Na1 40.45(6) 6_654 14_645 ?
W1 Na2 Na1 64.91(2) 15_665 14_645 ?
W1 Na2 Na1 60.31(2) 6_654 14_645 ?
W1 Na2 Na1 124.40(3) 12_756 14_645 ?
W1 Na2 Na1 110.75(3) . 14_645 ?
Na1 Na2 Na1 169.29(5) 9_665 14_645 ?
O1 Na2 Na1 86.23(7) . 3_655 ?
O1 Na2 Na1 40.45(6) 15_665 3_655 ?
O1 Na2 Na1 129.03(7) 12_756 3_655 ?
O1 Na2 Na1 101.37(7) 6_654 3_655 ?
W1 Na2 Na1 60.31(2) 15_665 3_655 ?
W1 Na2 Na1 124.40(3) 6_654 3_655 ?
W1 Na2 Na1 110.75(3) 12_756 3_655 ?
W1 Na2 Na1 64.91(2) . 3_655 ?
Na1 Na2 Na1 90.499(5) 9_665 3_655 ?
Na1 Na2 Na1 90.499(5) 14_645 3_655 ?
O1 Na2 Na1 101.36(7) . 8_444 ?
O1 Na2 Na1 129.03(7) 15_665 8_444 ?
O1 Na2 Na1 40.45(6) 12_756 8_444 ?
O1 Na2 Na1 86.23(7) 6_654 8_444 ?
W1 Na2 Na1 110.75(3) 15_665 8_444 ?
W1 Na2 Na1 64.91(2) 6_654 8_444 ?
W1 Na2 Na1 60.31(2) 12_756 8_444 ?
W1 Na2 Na1 124.40(3) . 8_444 ?
Na1 Na2 Na1 90.499(5) 9_665 8_444 ?
Na1 Na2 Na1 90.499(5) 14_645 8_444 ?
Na1 Na2 Na1 169.29(5) 3_655 8_444 ?
W1 O1 Na1 120.88(13) . 9_665 ?
W1 O1 Na2 115.54(13) . . ?
Na1 O1 Na2 98.13(10) 9_665 . ?
W1 O1 Na1 110.11(13) . 16_755 ?
Na1 O1 Na1 94.79(11) 9_665 16_755 ?
Na2 O1 Na1 115.60(11) . 16_755 ?
W1 O2 Na1 147.83(16) . 3_655 ?
W1 O2 Na1 113.15(13) . 6_564 ?
Na1 O2 Na1 98.99(10) 3_655 6_564 ?
W1 O3 Tb1 130.22(13) 16_655 . ?
W1 O3 Na1 123.88(13) 16_655 . ?
Tb1 O3 Na1 100.89(10) . . ?
W1 O4 Na1 125.00(13) . 4_454 ?
W1 O4 Tb1 129.47(12) . 9_665 ?
Na1 O4 Tb1 102.46(10) 4_454 9_665 ?

_refine_diff_density_max         1.986
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.313

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5YEu(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986864'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu0.51 Na5 O16 W4 Y0.49'
_chemical_formula_weight         1228.23
_chemical_name_structure_type    Na5Lu(WO4)4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4681(4)
_cell_length_b                   11.4681(4)
_cell_length_c                   11.3759(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1496.13(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    26544
_cell_measurement_theta_min      2.522
_cell_measurement_theta_max      38.483

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.446
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   0.6078
_exptl_transmission_factor_max   0.7475
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    34.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26544
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         38.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2103
_reflns_number_gt                1822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0080P)²+5.6252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000406(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2103
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0325
_refine_ls_wR_factor_gt          0.0312
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.5000 0.7500 0.1250 0.00717(9) Uani 0.511(4) 4 d S T P A 1
Y1 Y 0.5000 0.7500 0.1250 0.00717(9) Uani 0.489(4) 4 d S T P A 2
W1 W 0.18235(2) 0.65631(2) 0.11338(2) 0.00862(3) Uani 1 1 d . . . . .
Na1 Na 0.0000 0.7500 -0.1250 0.0235(6) Uani 1 4 d S T P A .
Na2 Na -0.12006(11) 0.54507(11) 0.15515(11) 0.0144(2) Uani 1 1 d . . . . .
O1 O 0.32014(18) 0.66695(19) 0.18974(17) 0.0126(4) Uani 1 1 d . . . . .
O2 O 0.1808(2) 0.5349(2) 0.01934(19) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.06146(19) 0.63638(19) 0.21093(17) 0.0127(4) Uani 1 1 d . . . . .
O4 O 0.14893(19) 0.7800(2) 0.02593(18) 0.0141(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.383(2) 4_454 ?
Eu1 O3 2.383(2) 13_565 ?
Eu1 O3 2.383(2) 10_656 ?
Eu1 O3 2.383(2) 7_554 ?
Eu1 O1 2.388(2) . ?
Eu1 O1 2.388(2) 6_564 ?
Eu1 O1 2.388(2) 12_766 ?
Eu1 O1 2.388(2) 15_565 ?
Eu1 Na2 3.6979(12) 13_565 ?
Eu1 Na2 3.6979(12) 4_454 ?
Eu1 Na2 3.6979(12) 7_554 ?
Eu1 Na2 3.6979(12) 10_656 ?
Y1 O3 2.383(2) 4_454 ?
Y1 O3 2.383(2) 13_565 ?
Y1 O3 2.383(2) 10_656 ?
Y1 O3 2.383(2) 7_554 ?
Y1 O1 2.388(2) . ?
Y1 O1 2.388(2) 6_564 ?
Y1 O1 2.388(2) 12_766 ?
Y1 O1 2.388(2) 15_565 ?
Y1 Na2 3.6979(12) 13_565 ?
Y1 Na2 3.6979(12) 4_454 ?
Y1 Na2 3.6979(12) 10_656 ?
Y1 Na2 3.6979(12) 7_554 ?
W1 O2 1.756(2) . ?
W1 O4 1.775(2) . ?
W1 O3 1.790(2) . ?
W1 O1 1.807(2) . ?
W1 Na2 3.5304(13) 6_464 ?
W1 Na2 3.5344(13) 15 ?
W1 Na1 3.58912(14) . ?
W1 Na2 3.6457(13) 4_454 ?
W1 Na2 3.7008(14) 10_656 ?
W1 Na2 3.7257(13) . ?
W1 Eu1 3.79275(14) 13_565 ?
Na1 O4 2.446(2) . ?
Na1 O4 2.446(2) 11_565 ?
Na1 O4 2.446(2) 16_665 ?
Na1 O4 2.446(2) 6_464 ?
Na1 W1 3.58912(14) 11_565 ?
Na1 W1 3.58912(14) 6_464 ?
Na1 W1 3.58912(13) 16_665 ?
Na1 Na2 3.6693(13) 4_454 ?
Na1 Na2 3.6693(13) 7_454 ?
Na1 Na2 3.6693(13) 9_565 ?
Na1 Na2 3.6693(13) 14 ?
Na2 O2 2.295(2) 9_565 ?
Na2 O1 2.353(2) 10_556 ?
Na2 O4 2.401(2) 3 ?
Na2 O3 2.415(3) . ?
Na2 O2 2.455(3) 12_666 ?
Na2 O4 2.509(3) 6_464 ?
Na2 W1 3.5305(13) 6_464 ?
Na2 W1 3.5344(13) 12_666 ?
Na2 Na2 3.6144(11) 8_344 ?
Na2 Na2 3.6144(11) 7_454 ?
Na2 W1 3.6457(13) 3 ?
Na2 Na1 3.6693(13) 9_565 ?
O1 Na2 2.353(2) 10_656 ?
O2 Na2 2.295(2) 9_565 ?
O2 Na2 2.455(3) 15 ?
O3 Y1 2.383(2) 13_565 ?
O3 Eu1 2.383(2) 13_565 ?
O4 Na2 2.401(2) 4_454 ?
O4 Na2 2.509(3) 6_464 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O3 127.84(7) 4_454 13_565 ?
O3 Eu1 O3 127.84(6) 4_454 10_656 ?
O3 Eu1 O3 76.88(10) 13_565 10_656 ?
O3 Eu1 O3 76.88(10) 4_454 7_554 ?
O3 Eu1 O3 127.84(6) 13_565 7_554 ?
O3 Eu1 O3 127.84(7) 10_656 7_554 ?
O3 Eu1 O1 69.60(7) 4_454 . ?
O3 Eu1 O1 73.80(7) 13_565 . ?
O3 Eu1 O1 78.22(7) 10_656 . ?
O3 Eu1 O1 146.28(7) 7_554 . ?
O3 Eu1 O1 146.28(7) 4_454 6_564 ?
O3 Eu1 O1 78.22(7) 13_565 6_564 ?
O3 Eu1 O1 73.80(7) 10_656 6_564 ?
O3 Eu1 O1 69.59(7) 7_554 6_564 ?
O1 Eu1 O1 144.08(10) . 6_564 ?
O3 Eu1 O1 73.80(7) 4_454 12_766 ?
O3 Eu1 O1 146.28(7) 13_565 12_766 ?
O3 Eu1 O1 69.59(7) 10_656 12_766 ?
O3 Eu1 O1 78.22(7) 7_554 12_766 ?
O1 Eu1 O1 95.46(3) . 12_766 ?
O1 Eu1 O1 95.46(3) 6_564 12_766 ?
O3 Eu1 O1 78.22(7) 4_454 15_565 ?
O3 Eu1 O1 69.59(7) 13_565 15_565 ?
O3 Eu1 O1 146.28(7) 10_656 15_565 ?
O3 Eu1 O1 73.80(7) 7_554 15_565 ?
O1 Eu1 O1 95.46(3) . 15_565 ?
O1 Eu1 O1 95.46(3) 6_564 15_565 ?
O1 Eu1 O1 144.08(10) 12_766 15_565 ?
O3 Eu1 Na2 157.12(6) 4_454 13_565 ?
O3 Eu1 Na2 39.90(6) 13_565 13_565 ?
O3 Eu1 Na2 73.00(6) 10_656 13_565 ?
O3 Eu1 Na2 97.94(6) 7_554 13_565 ?
O1 Eu1 Na2 111.50(5) . 13_565 ?
O1 Eu1 Na2 38.41(5) 6_564 13_565 ?
O1 Eu1 Na2 127.52(6) 12_766 13_565 ?
O1 Eu1 Na2 78.94(5) 15_565 13_565 ?
O3 Eu1 Na2 39.90(6) 4_454 4_454 ?
O3 Eu1 Na2 97.94(6) 13_565 4_454 ?
O3 Eu1 Na2 157.12(6) 10_656 4_454 ?
O3 Eu1 Na2 73.00(6) 7_554 4_454 ?
O1 Eu1 Na2 78.94(5) . 4_454 ?
O1 Eu1 Na2 127.52(6) 6_564 4_454 ?
O1 Eu1 Na2 111.50(5) 12_766 4_454 ?
O1 Eu1 Na2 38.41(5) 15_565 4_454 ?
Na2 Eu1 Na2 117.22(2) 13_565 4_454 ?
O3 Eu1 Na2 73.00(6) 4_454 7_554 ?
O3 Eu1 Na2 157.12(6) 13_565 7_554 ?
O3 Eu1 Na2 97.94(6) 10_656 7_554 ?
O3 Eu1 Na2 39.90(6) 7_554 7_554 ?
O1 Eu1 Na2 127.52(6) . 7_554 ?
O1 Eu1 Na2 78.94(5) 6_564 7_554 ?
O1 Eu1 Na2 38.41(5) 12_766 7_554 ?
O1 Eu1 Na2 111.50(5) 15_565 7_554 ?
Na2 Eu1 Na2 117.22(2) 13_565 7_554 ?
Na2 Eu1 Na2 94.88(4) 4_454 7_554 ?
O3 Eu1 Na2 97.94(6) 4_454 10_656 ?
O3 Eu1 Na2 73.00(6) 13_565 10_656 ?
O3 Eu1 Na2 39.90(6) 10_656 10_656 ?
O3 Eu1 Na2 157.12(6) 7_554 10_656 ?
O1 Eu1 Na2 38.41(5) . 10_656 ?
O1 Eu1 Na2 111.50(5) 6_564 10_656 ?
O1 Eu1 Na2 78.94(5) 12_766 10_656 ?
O1 Eu1 Na2 127.52(6) 15_565 10_656 ?
Na2 Eu1 Na2 94.88(4) 13_565 10_656 ?
Na2 Eu1 Na2 117.22(2) 4_454 10_656 ?
Na2 Eu1 Na2 117.22(2) 7_554 10_656 ?
O3 Y1 O3 127.84(7) 4_454 13_565 ?
O3 Y1 O3 127.84(6) 4_454 10_656 ?
O3 Y1 O3 76.88(10) 13_565 10_656 ?
O3 Y1 O3 76.88(10) 4_454 7_554 ?
O3 Y1 O3 127.84(6) 13_565 7_554 ?
O3 Y1 O3 127.84(7) 10_656 7_554 ?
O3 Y1 O1 69.60(7) 4_454 . ?
O3 Y1 O1 73.80(7) 13_565 . ?
O3 Y1 O1 78.22(7) 10_656 . ?
O3 Y1 O1 146.28(7) 7_554 . ?
O3 Y1 O1 146.28(7) 4_454 6_564 ?
O3 Y1 O1 78.22(7) 13_565 6_564 ?
O3 Y1 O1 73.80(7) 10_656 6_564 ?
O3 Y1 O1 69.59(7) 7_554 6_564 ?
O1 Y1 O1 144.08(10) . 6_564 ?
O3 Y1 O1 73.80(7) 4_454 12_766 ?
O3 Y1 O1 146.28(7) 13_565 12_766 ?
O3 Y1 O1 69.59(7) 10_656 12_766 ?
O3 Y1 O1 78.22(7) 7_554 12_766 ?
O1 Y1 O1 95.46(3) . 12_766 ?
O1 Y1 O1 95.46(3) 6_564 12_766 ?
O3 Y1 O1 78.22(7) 4_454 15_565 ?
O3 Y1 O1 69.59(7) 13_565 15_565 ?
O3 Y1 O1 146.28(7) 10_656 15_565 ?
O3 Y1 O1 73.80(7) 7_554 15_565 ?
O1 Y1 O1 95.46(3) . 15_565 ?
O1 Y1 O1 95.46(3) 6_564 15_565 ?
O1 Y1 O1 144.08(10) 12_766 15_565 ?
O3 Y1 Na2 157.12(6) 4_454 13_565 ?
O3 Y1 Na2 39.90(6) 13_565 13_565 ?
O3 Y1 Na2 73.00(6) 10_656 13_565 ?
O3 Y1 Na2 97.94(6) 7_554 13_565 ?
O1 Y1 Na2 111.50(5) . 13_565 ?
O1 Y1 Na2 38.41(5) 6_564 13_565 ?
O1 Y1 Na2 127.52(6) 12_766 13_565 ?
O1 Y1 Na2 78.94(5) 15_565 13_565 ?
O3 Y1 Na2 39.90(6) 4_454 4_454 ?
O3 Y1 Na2 97.94(6) 13_565 4_454 ?
O3 Y1 Na2 157.12(6) 10_656 4_454 ?
O3 Y1 Na2 73.00(6) 7_554 4_454 ?
O1 Y1 Na2 78.94(5) . 4_454 ?
O1 Y1 Na2 127.52(6) 6_564 4_454 ?
O1 Y1 Na2 111.50(5) 12_766 4_454 ?
O1 Y1 Na2 38.41(5) 15_565 4_454 ?
Na2 Y1 Na2 117.22(2) 13_565 4_454 ?
O3 Y1 Na2 97.94(6) 4_454 10_656 ?
O3 Y1 Na2 73.00(6) 13_565 10_656 ?
O3 Y1 Na2 39.90(6) 10_656 10_656 ?
O3 Y1 Na2 157.12(6) 7_554 10_656 ?
O1 Y1 Na2 38.41(5) . 10_656 ?
O1 Y1 Na2 111.50(5) 6_564 10_656 ?
O1 Y1 Na2 78.94(5) 12_766 10_656 ?
O1 Y1 Na2 127.52(6) 15_565 10_656 ?
Na2 Y1 Na2 94.88(4) 13_565 10_656 ?
Na2 Y1 Na2 117.22(2) 4_454 10_656 ?
O3 Y1 Na2 73.00(6) 4_454 7_554 ?
O3 Y1 Na2 157.12(6) 13_565 7_554 ?
O3 Y1 Na2 97.94(6) 10_656 7_554 ?
O3 Y1 Na2 39.90(6) 7_554 7_554 ?
O1 Y1 Na2 127.52(6) . 7_554 ?
O1 Y1 Na2 78.94(5) 6_564 7_554 ?
O1 Y1 Na2 38.41(5) 12_766 7_554 ?
O1 Y1 Na2 111.50(5) 15_565 7_554 ?
Na2 Y1 Na2 117.22(2) 13_565 7_554 ?
Na2 Y1 Na2 94.88(4) 4_454 7_554 ?
Na2 Y1 Na2 117.22(2) 10_656 7_554 ?
O2 W1 O4 106.86(10) . . ?
O2 W1 O3 105.57(10) . . ?
O4 W1 O3 106.39(10) . . ?
O2 W1 O1 110.81(10) . . ?
O4 W1 O1 113.85(10) . . ?
O3 W1 O1 112.81(9) . . ?
O2 W1 Na2 148.11(8) . 6_464 ?
O4 W1 Na2 41.95(7) . 6_464 ?
O3 W1 Na2 83.32(7) . 6_464 ?
O1 W1 Na2 92.68(7) . 6_464 ?
O2 W1 Na2 39.73(8) . 15 ?
O4 W1 Na2 142.00(7) . 15 ?
O3 W1 Na2 101.63(7) . 15 ?
O1 W1 Na2 76.80(7) . 15 ?
Na2 W1 Na2 169.42(3) 6_464 15 ?
O2 W1 Na1 76.77(7) . . ?
O4 W1 Na1 37.93(7) . . ?
O3 W1 Na1 93.17(7) . . ?
O1 W1 Na1 148.47(6) . . ?
Na2 W1 Na1 72.14(2) 6_464 . ?
Na2 W1 Na1 116.49(2) 15 . ?
O2 W1 Na2 98.10(8) . 4_454 ?
O4 W1 Na2 34.39(7) . 4_454 ?
O3 W1 Na2 139.74(7) . 4_454 ?
O1 W1 Na2 87.53(7) . 4_454 ?
Na2 W1 Na2 60.46(3) 6_464 4_454 ?
Na2 W1 Na2 117.13(3) 15 4_454 ?
Na1 W1 Na2 60.95(2) . 4_454 ?
O2 W1 Na2 99.58(8) . 10_656 ?
O4 W1 Na2 143.78(8) . 10_656 ?
O3 W1 Na2 89.38(7) . 10_656 ?
O1 W1 Na2 31.34(7) . 10_656 ?
Na2 W1 Na2 111.26(2) 6_464 10_656 ?
Na2 W1 Na2 59.888(11) 15 10_656 ?
Na1 W1 Na2 176.00(2) . 10_656 ?
Na2 W1 Na2 118.49(4) 4_454 10_656 ?
O2 W1 Na2 78.27(8) . . ?
O4 W1 Na2 98.29(7) . . ?
O3 W1 Na2 32.49(7) . . ?
O1 W1 Na2 140.87(7) . . ?
Na2 W1 Na2 97.27(3) 6_464 . ?
Na2 W1 Na2 91.72(4) 15 . ?
Na1 W1 Na2 69.91(2) . . ?
Na2 W1 Na2 130.03(2) 4_454 . ?
Na2 W1 Na2 111.17(2) 10_656 . ?
O2 W1 Eu1 134.19(8) . 13_565 ?
O4 W1 Eu1 95.41(7) . 13_565 ?
O3 W1 Eu1 28.70(7) . 13_565 ?
O1 W1 Eu1 94.92(7) . 13_565 ?
Na2 W1 Eu1 60.53(2) 6_464 13_565 ?
Na2 W1 Eu1 120.77(2) 15 13_565 ?
Na1 W1 Eu1 100.767(4) . 13_565 ?
Na2 W1 Eu1 120.99(2) 4_454 13_565 ?
Na2 W1 Eu1 82.93(2) 10_656 13_565 ?
Na2 W1 Eu1 58.91(2) . 13_565 ?
O2 W1 Eu1 104.78(8) . . ?
O4 W1 Eu1 90.03(7) . . ?
O3 W1 Eu1 139.18(7) . . ?
O1 W1 Eu1 29.09(6) . . ?
Na2 W1 Eu1 85.13(2) 6_464 . ?
Na2 W1 Eu1 85.07(2) 15 . ?
Na1 W1 Eu1 120.011(3) . . ?
Na2 W1 Eu1 59.51(2) 4_454 . ?
Na2 W1 Eu1 59.056(19) 10_656 . ?
Na2 W1 Eu1 169.95(2) . . ?
Eu1 W1 Eu1 114.908(3) 13_565 . ?
O4 Na1 O4 119.52(6) . 11_565 ?
O4 Na1 O4 119.52(6) . 16_665 ?
O4 Na1 O4 90.84(10) 11_565 16_665 ?
O4 Na1 O4 90.84(10) . 6_464 ?
O4 Na1 O4 119.52(6) 11_565 6_464 ?
O4 Na1 O4 119.52(6) 16_665 6_464 ?
O4 Na1 W1 26.48(5) . . ?
O4 Na1 W1 103.85(5) 11_565 . ?
O4 Na1 W1 145.22(5) 16_665 . ?
O4 Na1 W1 80.47(5) 6_464 . ?
O4 Na1 W1 145.22(5) . 11_565 ?
O4 Na1 W1 26.48(5) 11_565 11_565 ?
O4 Na1 W1 80.47(5) 16_665 11_565 ?
O4 Na1 W1 103.85(5) 6_464 11_565 ?
W1 Na1 W1 124.812(2) . 11_565 ?
O4 Na1 W1 80.47(5) . 6_464 ?
O4 Na1 W1 145.22(5) 11_565 6_464 ?
O4 Na1 W1 103.85(5) 16_665 6_464 ?
O4 Na1 W1 26.48(5) 6_464 6_464 ?
W1 Na1 W1 81.850(4) . 6_464 ?
W1 Na1 W1 124.811(3) 11_565 6_464 ?
O4 Na1 W1 103.85(5) . 16_665 ?
O4 Na1 W1 80.47(5) 11_565 16_665 ?
O4 Na1 W1 26.48(5) 16_665 16_665 ?
O4 Na1 W1 145.22(5) 6_464 16_665 ?
W1 Na1 W1 124.812(2) . 16_665 ?
W1 Na1 W1 81.851(4) 11_565 16_665 ?
W1 Na1 W1 124.811(3) 6_464 16_665 ?
O4 Na1 Na2 40.33(5) . 4_454 ?
O4 Na1 Na2 101.41(6) 11_565 4_454 ?
O4 Na1 Na2 86.18(6) 16_665 4_454 ?
O4 Na1 Na2 129.13(5) 6_464 4_454 ?
W1 Na1 Na2 60.289(19) . 4_454 ?
W1 Na1 Na2 124.42(2) 11_565 4_454 ?
W1 Na1 Na2 110.76(2) 6_464 4_454 ?
W1 Na1 Na2 64.907(19) 16_665 4_454 ?
O4 Na1 Na2 129.13(5) . 7_454 ?
O4 Na1 Na2 86.18(6) 11_565 7_454 ?
O4 Na1 Na2 101.41(6) 16_665 7_454 ?
O4 Na1 Na2 40.33(5) 6_464 7_454 ?
W1 Na1 Na2 110.76(2) . 7_454 ?
W1 Na1 Na2 64.907(19) 11_565 7_454 ?
W1 Na1 Na2 60.288(19) 6_464 7_454 ?
W1 Na1 Na2 124.42(2) 16_665 7_454 ?
Na2 Na1 Na2 169.28(4) 4_454 7_454 ?
O4 Na1 Na2 86.18(6) . 9_565 ?
O4 Na1 Na2 40.33(5) 11_565 9_565 ?
O4 Na1 Na2 129.13(5) 16_665 9_565 ?
O4 Na1 Na2 101.41(6) 6_464 9_565 ?
W1 Na1 Na2 64.907(19) . 9_565 ?
W1 Na1 Na2 60.288(19) 11_565 9_565 ?
W1 Na1 Na2 124.42(2) 6_464 9_565 ?
W1 Na1 Na2 110.76(2) 16_665 9_565 ?
Na2 Na1 Na2 90.500(4) 4_454 9_565 ?
Na2 Na1 Na2 90.500(4) 7_454 9_565 ?
O4 Na1 Na2 101.41(6) . 14 ?
O4 Na1 Na2 129.13(5) 11_565 14 ?
O4 Na1 Na2 40.33(5) 16_665 14 ?
O4 Na1 Na2 86.18(6) 6_464 14 ?
W1 Na1 Na2 124.42(2) . 14 ?
W1 Na1 Na2 110.76(2) 11_565 14 ?
W1 Na1 Na2 64.907(19) 6_464 14 ?
W1 Na1 Na2 60.288(19) 16_665 14 ?
Na2 Na1 Na2 90.500(4) 4_454 14 ?
Na2 Na1 Na2 90.500(4) 7_454 14 ?
Na2 Na1 Na2 169.28(4) 9_565 14 ?
O2 Na2 O1 142.89(10) 9_565 10_556 ?
O2 Na2 O4 110.28(9) 9_565 3 ?
O1 Na2 O4 96.37(9) 10_556 3 ?
O2 Na2 O3 131.47(10) 9_565 . ?
O1 Na2 O3 78.27(8) 10_556 . ?
O4 Na2 O3 77.38(8) 3 . ?
O2 Na2 O2 81.70(6) 9_565 12_666 ?
O1 Na2 O2 80.23(8) 10_556 12_666 ?
O4 Na2 O2 76.02(8) 3 12_666 ?
O3 Na2 O2 143.43(9) . 12_666 ?
O2 Na2 O4 76.86(8) 9_565 6_464 ?
O1 Na2 O4 85.75(8) 10_556 6_464 ?
O4 Na2 O4 161.86(9) 3 6_464 ?
O3 Na2 O4 85.47(8) . 6_464 ?
O2 Na2 O4 122.01(9) 12_666 6_464 ?
O2 Na2 W1 102.11(7) 9_565 6_464 ?
O1 Na2 W1 57.71(6) 10_556 6_464 ?
O4 Na2 W1 147.27(7) 3 6_464 ?
O3 Na2 W1 77.83(6) . 6_464 ?
O2 Na2 W1 114.14(7) 12_666 6_464 ?
O4 Na2 W1 28.22(5) 6_464 6_464 ?
O2 Na2 W1 61.34(6) 9_565 12_666 ?
O1 Na2 W1 89.50(6) 10_556 12_666 ?
O4 Na2 W1 100.28(7) 3 12_666 ?
O3 Na2 W1 167.12(7) . 12_666 ?
O2 Na2 W1 27.20(5) 12_666 12_666 ?
O4 Na2 W1 97.75(6) 6_464 12_666 ?
W1 Na2 W1 99.13(3) 6_464 12_666 ?
O2 Na2 Na2 112.14(8) 9_565 8_344 ?
O1 Na2 Na2 70.21(6) 10_556 8_344 ?
O4 Na2 Na2 43.77(7) 3 8_344 ?
O3 Na2 Na2 105.44(6) . 8_344 ?
O2 Na2 Na2 38.83(6) 12_666 8_344 ?
O4 Na2 Na2 150.40(7) 6_464 8_344 ?
W1 Na2 Na2 126.16(3) 6_464 8_344 ?
W1 Na2 Na2 66.03(3) 12_666 8_344 ?
O2 Na2 Na2 42.14(6) 9_565 7_454 ?
O1 Na2 Na2 105.56(7) 10_556 7_454 ?
O4 Na2 Na2 151.31(7) 3 7_454 ?
O3 Na2 Na2 124.65(7) . 7_454 ?
O2 Na2 Na2 89.51(6) 12_666 7_454 ?
O4 Na2 Na2 41.44(6) 6_464 7_454 ?
W1 Na2 Na2 61.35(4) 6_464 7_454 ?
W1 Na2 Na2 62.34(2) 12_666 7_454 ?
Na2 Na2 Na2 128.25(3) 8_344 7_454 ?
O2 Na2 W1 128.64(8) 9_565 3 ?
O1 Na2 W1 85.37(6) 10_556 3 ?
O4 Na2 W1 24.68(5) 3 3 ?
O3 Na2 W1 53.38(6) . 3 ?
O2 Na2 W1 95.80(6) 12_666 3 ?
O4 Na2 W1 138.84(7) 6_464 3 ?
W1 Na2 W1 124.57(3) 6_464 3 ?
W1 Na2 W1 122.25(4) 12_666 3 ?
Na2 Na2 W1 58.19(3) 8_344 3 ?
Na2 Na2 W1 168.55(4) 7_454 3 ?
O2 Na2 Na1 70.40(7) 9_565 9_565 ?
O1 Na2 Na1 136.65(7) 10_556 9_565 ?
O4 Na2 Na1 41.26(6) 3 9_565 ?
O3 Na2 Na1 95.80(7) . 9_565 ?
O2 Na2 Na1 80.18(6) 12_666 9_565 ?
O4 Na2 Na1 137.06(7) 6_464 9_565 ?
W1 Na2 Na1 163.32(4) 6_464 9_565 ?
W1 Na2 Na1 90.33(3) 12_666 9_565 ?
Na2 Na2 Na1 70.28(4) 8_344 9_565 ?
Na2 Na2 Na1 112.53(3) 7_454 9_565 ?
W1 Na2 Na1 58.77(2) 3 9_565 ?
W1 O1 Na2 125.11(11) . 10_656 ?
W1 O1 Y1 129.33(10) . . ?
Na2 O1 Y1 102.50(8) 10_656 . ?
W1 O1 Eu1 129.33(10) . . ?
Na2 O1 Eu1 102.50(8) 10_656 . ?
W1 O2 Na2 147.88(13) . 9_565 ?
W1 O2 Na2 113.07(11) . 15 ?
Na2 O2 Na2 99.03(9) 9_565 15 ?
W1 O3 Y1 130.14(11) . 13_565 ?
W1 O3 Eu1 130.14(11) . 13_565 ?
W1 O3 Na2 124.05(10) . . ?
Y1 O3 Na2 100.83(8) 13_565 . ?
Eu1 O3 Na2 100.83(8) 13_565 . ?
W1 O4 Na2 120.93(11) . 4_454 ?
W1 O4 Na1 115.59(11) . . ?
Na2 O4 Na1 98.41(8) 4_454 . ?
W1 O4 Na2 109.83(10) . 6_464 ?
Na2 O4 Na2 94.79(9) 4_454 6_464 ?
Na1 O4 Na2 115.57(9) . 6_464 ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.269

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5YTbW4O16
_database_code_depnum_ccdc_archive 'CCDC 1986860'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Na5 O16 Tb0.51 W4 Y0.49'
_chemical_formula_weight         1231.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4602(2)
_cell_length_b                   11.4602(2)
_cell_length_c                   11.3678(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1493.00(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    20167
_cell_measurement_theta_min      2.524
_cell_measurement_theta_max      42.492

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.473
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   0.4460
_exptl_transmission_factor_max   0.7491
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    35.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20167
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         42.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2682
_reflns_number_gt                2438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+4.1956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000167(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2682
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0311
_refine_ls_wR_factor_gt          0.0305
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.7500 0.1250 0.00703(6) Uani 0.514(2) 4 d S T P A 1
Y1 Y 0.5000 0.7500 0.1250 0.00703(6) Uani 0.486(2) 4 d S T P A 2
W1 W 0.18247(2) 0.65666(2) 0.11400(2) 0.00851(2) Uani 1 1 d . . . . .
Na1 Na 0.0000 0.7500 -0.1250 0.0250(4) Uani 1 4 d S T P . .
Na2 Na 0.29473(8) 0.36939(8) 0.09517(9) 0.01512(15) Uani 1 1 d . . . . .
O1 O 0.18057(15) 0.53477(14) 0.02009(14) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.06148(13) 0.63661(13) 0.21179(13) 0.0126(2) Uani 1 1 d . . . . .
O3 O 0.14873(13) 0.78016(13) 0.02634(14) 0.0143(2) Uani 1 1 d . . . . .
O4 O 0.32075(12) 0.66749(13) 0.19021(13) 0.0128(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.3722(14) 4_454 ?
Tb1 O2 2.3722(14) 13_565 ?
Tb1 O2 2.3722(14) 10_656 ?
Tb1 O2 2.3722(14) 7_554 ?
Tb1 O4 2.3797(14) 6_564 ?
Tb1 O4 2.3797(14) 12_766 ?
Tb1 O4 2.3797(14) 15_565 ?
Tb1 O4 2.3798(14) . ?
Tb1 Na2 3.6973(9) 8_454 ?
Tb1 Na2 3.6973(9) 14 ?
Tb1 Na2 3.6973(9) 9_665 ?
Tb1 Na2 3.6973(9) 3 ?
Y1 O2 2.3722(14) 4_454 ?
Y1 O2 2.3722(14) 13_565 ?
Y1 O2 2.3722(14) 10_656 ?
Y1 O2 2.3722(14) 7_554 ?
Y1 O4 2.3797(14) 6_564 ?
Y1 O4 2.3797(14) 12_766 ?
Y1 O4 2.3797(14) 15_565 ?
Y1 O4 2.3798(14) . ?
Y1 Na2 3.6973(9) 8_454 ?
Y1 Na2 3.6973(9) 14 ?
Y1 Na2 3.6973(9) 9_665 ?
Y1 Na2 3.6973(9) 3 ?
W1 O1 1.7583(15) . ?
W1 O3 1.7736(15) . ?
W1 O2 1.7920(15) . ?
W1 O4 1.8103(14) . ?
W1 Na2 3.5284(9) 15_565 ?
W1 Na2 3.5411(9) . ?
W1 Na1 3.59147(9) . ?
W1 Na2 3.6403(9) 14 ?
W1 Na2 3.7023(10) 3 ?
W1 Na2 3.7187(10) 12_666 ?
Na1 O3 2.4463(16) . ?
Na1 O3 2.4463(16) 11_565 ?
Na1 O3 2.4463(16) 16_665 ?
Na1 O3 2.4463(16) 6_464 ?
Na1 W1 3.59144(9) 11_565 ?
Na1 W1 3.59144(10) 6_464 ?
Na1 W1 3.59144(9) 16_665 ?
Na1 Na2 3.6600(9) 14 ?
Na1 Na2 3.6600(9) 9_565 ?
Na1 Na2 3.6600(9) 4_454 ?
Na1 Na2 3.6600(9) 7_454 ?
Na2 O1 2.2968(18) 3 ?
Na2 O4 2.3565(17) 4_454 ?
Na2 O3 2.3986(18) 14_545 ?
Na2 O2 2.4133(17) 15 ?
Na2 O1 2.4561(19) . ?
Na2 O3 2.5047(18) 12_766 ?
Na2 W1 3.5283(9) 12_766 ?
Na2 Na2 3.6171(8) 3 ?
Na2 Na2 3.6171(8) 4_454 ?
Na2 W1 3.6403(9) 14_545 ?
Na2 Na1 3.6600(9) 9_565 ?
O1 Na2 2.2969(18) 4_454 ?
O2 Y1 2.3722(14) 13_565 ?
O2 Tb1 2.3722(14) 13_565 ?
O2 Na2 2.4134(17) 12_666 ?
O3 Na2 2.3986(18) 14 ?
O3 Na2 2.5048(18) 15_565 ?
O4 Na2 2.3565(17) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O2 127.71(5) 4_454 13_565 ?
O2 Tb1 O2 127.71(5) 4_454 10_656 ?
O2 Tb1 O2 77.09(7) 13_565 10_656 ?
O2 Tb1 O2 77.09(7) 4_454 7_554 ?
O2 Tb1 O2 127.71(5) 13_565 7_554 ?
O2 Tb1 O2 127.71(5) 10_656 7_554 ?
O2 Tb1 O4 146.56(5) 4_454 6_564 ?
O2 Tb1 O4 78.18(5) 13_565 6_564 ?
O2 Tb1 O4 73.60(5) 10_656 6_564 ?
O2 Tb1 O4 69.68(5) 7_554 6_564 ?
O2 Tb1 O4 73.60(5) 4_454 12_766 ?
O2 Tb1 O4 146.56(5) 13_565 12_766 ?
O2 Tb1 O4 69.68(5) 10_656 12_766 ?
O2 Tb1 O4 78.18(5) 7_554 12_766 ?
O4 Tb1 O4 95.57(2) 6_564 12_766 ?
O2 Tb1 O4 78.18(5) 4_454 15_565 ?
O2 Tb1 O4 69.68(5) 13_565 15_565 ?
O2 Tb1 O4 146.56(5) 10_656 15_565 ?
O2 Tb1 O4 73.60(5) 7_554 15_565 ?
O4 Tb1 O4 95.57(2) 6_564 15_565 ?
O4 Tb1 O4 143.70(7) 12_766 15_565 ?
O2 Tb1 O4 69.68(5) 4_454 . ?
O2 Tb1 O4 73.60(5) 13_565 . ?
O2 Tb1 O4 78.18(5) 10_656 . ?
O2 Tb1 O4 146.56(5) 7_554 . ?
O4 Tb1 O4 143.70(7) 6_564 . ?
O4 Tb1 O4 95.57(2) 12_766 . ?
O4 Tb1 O4 95.57(2) 15_565 . ?
O2 Tb1 Na2 157.09(4) 4_454 8_454 ?
O2 Tb1 Na2 39.82(4) 13_565 8_454 ?
O2 Tb1 Na2 73.09(4) 10_656 8_454 ?
O2 Tb1 Na2 97.92(4) 7_554 8_454 ?
O4 Tb1 Na2 38.46(4) 6_564 8_454 ?
O4 Tb1 Na2 127.81(4) 12_766 8_454 ?
O4 Tb1 Na2 78.97(4) 15_565 8_454 ?
O4 Tb1 Na2 111.19(4) . 8_454 ?
O2 Tb1 Na2 39.82(4) 4_454 14 ?
O2 Tb1 Na2 97.92(4) 13_565 14 ?
O2 Tb1 Na2 157.09(4) 10_656 14 ?
O2 Tb1 Na2 73.09(4) 7_554 14 ?
O4 Tb1 Na2 127.81(4) 6_564 14 ?
O4 Tb1 Na2 111.19(4) 12_766 14 ?
O4 Tb1 Na2 38.46(4) 15_565 14 ?
O4 Tb1 Na2 78.97(4) . 14 ?
Na2 Tb1 Na2 117.273(18) 8_454 14 ?
O2 Tb1 Na2 73.09(4) 4_454 9_665 ?
O2 Tb1 Na2 157.09(4) 13_565 9_665 ?
O2 Tb1 Na2 97.92(4) 10_656 9_665 ?
O2 Tb1 Na2 39.82(4) 7_554 9_665 ?
O4 Tb1 Na2 78.97(4) 6_564 9_665 ?
O4 Tb1 Na2 38.46(4) 12_766 9_665 ?
O4 Tb1 Na2 111.19(4) 15_565 9_665 ?
O4 Tb1 Na2 127.81(4) . 9_665 ?
Na2 Tb1 Na2 117.273(18) 8_454 9_665 ?
Na2 Tb1 Na2 94.79(3) 14 9_665 ?
O2 Tb1 Na2 97.92(4) 4_454 3 ?
O2 Tb1 Na2 73.09(4) 13_565 3 ?
O2 Tb1 Na2 39.82(4) 10_656 3 ?
O2 Tb1 Na2 157.09(4) 7_554 3 ?
O4 Tb1 Na2 111.19(4) 6_564 3 ?
O4 Tb1 Na2 78.97(4) 12_766 3 ?
O4 Tb1 Na2 127.81(4) 15_565 3 ?
O4 Tb1 Na2 38.46(4) . 3 ?
Na2 Tb1 Na2 94.79(3) 8_454 3 ?
Na2 Tb1 Na2 117.273(18) 14 3 ?
Na2 Tb1 Na2 117.273(18) 9_665 3 ?
O2 Y1 O2 127.71(5) 4_454 13_565 ?
O2 Y1 O2 127.71(5) 4_454 10_656 ?
O2 Y1 O2 77.09(7) 13_565 10_656 ?
O2 Y1 O2 77.09(7) 4_454 7_554 ?
O2 Y1 O2 127.71(5) 13_565 7_554 ?
O2 Y1 O2 127.71(5) 10_656 7_554 ?
O2 Y1 O4 146.56(5) 4_454 6_564 ?
O2 Y1 O4 78.18(5) 13_565 6_564 ?
O2 Y1 O4 73.60(5) 10_656 6_564 ?
O2 Y1 O4 69.68(5) 7_554 6_564 ?
O2 Y1 O4 73.60(5) 4_454 12_766 ?
O2 Y1 O4 146.56(5) 13_565 12_766 ?
O2 Y1 O4 69.68(5) 10_656 12_766 ?
O2 Y1 O4 78.18(5) 7_554 12_766 ?
O4 Y1 O4 95.57(2) 6_564 12_766 ?
O2 Y1 O4 78.18(5) 4_454 15_565 ?
O2 Y1 O4 69.68(5) 13_565 15_565 ?
O2 Y1 O4 146.56(5) 10_656 15_565 ?
O2 Y1 O4 73.60(5) 7_554 15_565 ?
O4 Y1 O4 95.57(2) 6_564 15_565 ?
O4 Y1 O4 143.70(7) 12_766 15_565 ?
O2 Y1 O4 69.68(5) 4_454 . ?
O2 Y1 O4 73.60(5) 13_565 . ?
O2 Y1 O4 78.18(5) 10_656 . ?
O2 Y1 O4 146.56(5) 7_554 . ?
O4 Y1 O4 143.70(7) 6_564 . ?
O4 Y1 O4 95.57(2) 12_766 . ?
O4 Y1 O4 95.57(2) 15_565 . ?
O2 Y1 Na2 157.09(4) 4_454 8_454 ?
O2 Y1 Na2 39.82(4) 13_565 8_454 ?
O2 Y1 Na2 73.09(4) 10_656 8_454 ?
O2 Y1 Na2 97.92(4) 7_554 8_454 ?
O4 Y1 Na2 38.46(4) 6_564 8_454 ?
O4 Y1 Na2 127.81(4) 12_766 8_454 ?
O4 Y1 Na2 78.97(4) 15_565 8_454 ?
O4 Y1 Na2 111.19(4) . 8_454 ?
O2 Y1 Na2 39.82(4) 4_454 14 ?
O2 Y1 Na2 97.92(4) 13_565 14 ?
O2 Y1 Na2 157.09(4) 10_656 14 ?
O2 Y1 Na2 73.09(4) 7_554 14 ?
O4 Y1 Na2 127.81(4) 6_564 14 ?
O4 Y1 Na2 111.19(4) 12_766 14 ?
O4 Y1 Na2 38.46(4) 15_565 14 ?
O4 Y1 Na2 78.97(4) . 14 ?
Na2 Y1 Na2 117.273(18) 8_454 14 ?
O2 Y1 Na2 73.09(4) 4_454 9_665 ?
O2 Y1 Na2 157.09(4) 13_565 9_665 ?
O2 Y1 Na2 97.92(4) 10_656 9_665 ?
O2 Y1 Na2 39.82(4) 7_554 9_665 ?
O4 Y1 Na2 78.97(4) 6_564 9_665 ?
O4 Y1 Na2 38.46(4) 12_766 9_665 ?
O4 Y1 Na2 111.19(4) 15_565 9_665 ?
O4 Y1 Na2 127.81(4) . 9_665 ?
Na2 Y1 Na2 117.273(18) 8_454 9_665 ?
Na2 Y1 Na2 94.79(3) 14 9_665 ?
O2 Y1 Na2 97.92(4) 4_454 3 ?
O2 Y1 Na2 73.09(4) 13_565 3 ?
O2 Y1 Na2 39.82(4) 10_656 3 ?
O2 Y1 Na2 157.09(4) 7_554 3 ?
O4 Y1 Na2 111.19(4) 6_564 3 ?
O4 Y1 Na2 78.97(4) 12_766 3 ?
O4 Y1 Na2 127.81(4) 15_565 3 ?
O4 Y1 Na2 38.46(4) . 3 ?
Na2 Y1 Na2 94.79(3) 8_454 3 ?
Na2 Y1 Na2 117.273(18) 14 3 ?
Na2 Y1 Na2 117.273(18) 9_665 3 ?
O1 W1 O3 106.87(7) . . ?
O1 W1 O2 105.38(7) . . ?
O3 W1 O2 106.39(7) . . ?
O1 W1 O4 110.85(7) . . ?
O3 W1 O4 113.89(7) . . ?
O2 W1 O4 112.91(7) . . ?
O1 W1 Na2 147.99(6) . 15_565 ?
O3 W1 Na2 41.86(5) . 15_565 ?
O2 W1 Na2 83.35(5) . 15_565 ?
O4 W1 Na2 92.86(5) . 15_565 ?
O1 W1 Na2 39.57(6) . . ?
O3 W1 Na2 141.92(5) . . ?
O2 W1 Na2 101.50(5) . . ?
O4 W1 Na2 76.98(5) . . ?
Na2 W1 Na2 169.77(2) 15_565 . ?
O1 W1 Na1 76.71(5) . . ?
O3 W1 Na1 37.85(5) . . ?
O2 W1 Na1 93.26(5) . . ?
O4 W1 Na1 148.35(5) . . ?
Na2 W1 Na1 72.022(17) 15_565 . ?
Na2 W1 Na1 116.278(16) . . ?
O1 W1 Na2 98.04(6) . 14 ?
O3 W1 Na2 34.48(5) . 14 ?
O2 W1 Na2 139.86(5) . 14 ?
O4 W1 Na2 87.55(5) . 14 ?
Na2 W1 Na2 60.58(2) 15_565 14 ?
Na2 W1 Na2 117.049(19) . 14 ?
Na1 W1 Na2 60.804(14) . 14 ?
O1 W1 Na2 99.40(6) . 3 ?
O3 W1 Na2 144.00(5) . 3 ?
O2 W1 Na2 89.42(5) . 3 ?
O4 W1 Na2 31.48(5) . 3 ?
Na2 W1 Na2 111.612(17) 15_565 3 ?
Na2 W1 Na2 59.865(8) . 3 ?
Na1 W1 Na2 175.747(14) . 3 ?
Na2 W1 Na2 118.61(3) 14 3 ?
O1 W1 Na2 77.89(6) . 12_666 ?
O3 W1 Na2 98.20(5) . 12_666 ?
O2 W1 Na2 32.70(5) . 12_666 ?
O4 W1 Na2 141.10(5) . 12_666 ?
Na2 W1 Na2 97.33(2) 15_565 12_666 ?
Na2 W1 Na2 91.42(3) . 12_666 ?
Na1 W1 Na2 69.849(15) . 12_666 ?
Na2 W1 Na2 129.889(19) 14 12_666 ?
Na2 W1 Na2 111.250(18) 3 12_666 ?
O3 Na1 O3 119.64(4) . 11_565 ?
O3 Na1 O3 119.64(4) . 16_665 ?
O3 Na1 O3 90.62(7) 11_565 16_665 ?
O3 Na1 O3 90.62(7) . 6_464 ?
O3 Na1 O3 119.64(4) 11_565 6_464 ?
O3 Na1 O3 119.64(4) 16_665 6_464 ?
O3 Na1 W1 145.26(4) . 11_565 ?
O3 Na1 W1 26.41(3) 11_565 11_565 ?
O3 Na1 W1 80.31(4) 16_665 11_565 ?
O3 Na1 W1 104.02(3) 6_464 11_565 ?
O3 Na1 W1 80.31(4) . 6_464 ?
O3 Na1 W1 145.27(4) 11_565 6_464 ?
O3 Na1 W1 104.02(4) 16_665 6_464 ?
O3 Na1 W1 26.41(3) 6_464 6_464 ?
W1 Na1 W1 124.907(2) 11_565 6_464 ?
O3 Na1 W1 104.02(3) . 16_665 ?
O3 Na1 W1 80.31(4) 11_565 16_665 ?
O3 Na1 W1 26.41(4) 16_665 16_665 ?
O3 Na1 W1 145.27(4) 6_464 16_665 ?
W1 Na1 W1 81.691(3) 11_565 16_665 ?
W1 Na1 W1 124.907(2) 6_464 16_665 ?
O3 Na1 W1 26.41(3) . . ?
O3 Na1 W1 104.02(4) 11_565 . ?
O3 Na1 W1 145.27(4) 16_665 . ?
O3 Na1 W1 80.31(4) 6_464 . ?
W1 Na1 W1 124.908(2) 11_565 . ?
W1 Na1 W1 81.691(3) 6_464 . ?
W1 Na1 W1 124.908(2) 16_665 . ?
O3 Na1 Na2 40.45(4) . 14 ?
O3 Na1 Na2 101.26(4) 11_565 14 ?
O3 Na1 Na2 86.28(4) 16_665 14 ?
O3 Na1 Na2 129.10(4) 6_464 14 ?
W1 Na1 Na2 124.238(16) 11_565 14 ?
W1 Na1 Na2 110.849(16) 6_464 14 ?
W1 Na1 Na2 65.011(15) 16_665 14 ?
W1 Na1 Na2 60.258(14) . 14 ?
O3 Na1 Na2 129.10(4) . 9_565 ?
O3 Na1 Na2 86.28(4) 11_565 9_565 ?
O3 Na1 Na2 101.26(4) 16_665 9_565 ?
O3 Na1 Na2 40.45(4) 6_464 9_565 ?
W1 Na1 Na2 65.011(15) 11_565 9_565 ?
W1 Na1 Na2 60.258(14) 6_464 9_565 ?
W1 Na1 Na2 124.238(16) 16_665 9_565 ?
W1 Na1 Na2 110.849(16) . 9_565 ?
Na2 Na1 Na2 169.37(3) 14 9_565 ?
O3 Na1 Na2 86.28(4) . 4_454 ?
O3 Na1 Na2 40.45(4) 11_565 4_454 ?
O3 Na1 Na2 129.10(4) 16_665 4_454 ?
O3 Na1 Na2 101.26(4) 6_464 4_454 ?
W1 Na1 Na2 60.258(14) 11_565 4_454 ?
W1 Na1 Na2 124.238(16) 6_464 4_454 ?
W1 Na1 Na2 110.849(16) 16_665 4_454 ?
W1 Na1 Na2 65.011(15) . 4_454 ?
Na2 Na1 Na2 90.492(3) 14 4_454 ?
Na2 Na1 Na2 90.492(3) 9_565 4_454 ?
O3 Na1 Na2 101.26(4) . 7_454 ?
O3 Na1 Na2 129.10(4) 11_565 7_454 ?
O3 Na1 Na2 40.45(4) 16_665 7_454 ?
O3 Na1 Na2 86.28(4) 6_464 7_454 ?
W1 Na1 Na2 110.849(16) 11_565 7_454 ?
W1 Na1 Na2 65.011(15) 6_464 7_454 ?
W1 Na1 Na2 60.258(14) 16_665 7_454 ?
W1 Na1 Na2 124.238(16) . 7_454 ?
Na2 Na1 Na2 90.492(3) 14 7_454 ?
Na2 Na1 Na2 90.492(3) 9_565 7_454 ?
Na2 Na1 Na2 169.37(3) 4_454 7_454 ?
O1 Na2 O4 142.67(7) 3 4_454 ?
O1 Na2 O3 110.61(7) 3 14_545 ?
O4 Na2 O3 96.32(6) 4_454 14_545 ?
O1 Na2 O2 131.88(7) 3 15 ?
O4 Na2 O2 77.82(6) 4_454 15 ?
O3 Na2 O2 77.51(6) 14_545 15 ?
O1 Na2 O1 81.60(4) 3 . ?
O4 Na2 O1 80.42(6) 4_454 . ?
O3 Na2 O1 75.95(6) 14_545 . ?
O2 Na2 O1 143.32(7) 15 . ?
O1 Na2 O3 76.82(6) 3 12_766 ?
O4 Na2 O3 85.33(6) 4_454 12_766 ?
O3 Na2 O3 162.17(6) 14_545 12_766 ?
O2 Na2 O3 85.54(6) 15 12_766 ?
O1 Na2 O3 121.72(6) . 12_766 ?
O1 Na2 W1 102.02(5) 3 12_766 ?
O4 Na2 W1 57.29(4) 4_454 12_766 ?
O3 Na2 W1 147.11(5) 14_545 12_766 ?
O2 Na2 W1 77.77(4) 15 12_766 ?
O1 Na2 W1 113.84(5) . 12_766 ?
O3 Na2 W1 28.20(4) 12_766 12_766 ?
O1 Na2 W1 61.30(5) 3 . ?
O4 Na2 W1 89.51(4) 4_454 . ?
O3 Na2 W1 100.24(5) 14_545 . ?
O2 Na2 W1 166.71(5) 15 . ?
O1 Na2 W1 27.13(4) . . ?
O3 Na2 W1 97.53(4) 12_766 . ?
W1 Na2 W1 98.85(2) 12_766 . ?
O1 Na2 Na2 42.11(4) 3 3 ?
O4 Na2 Na2 105.26(5) 4_454 3 ?
O3 Na2 Na2 151.54(5) 14_545 3 ?
O2 Na2 Na2 124.70(5) 15 3 ?
O1 Na2 Na2 89.39(4) . 3 ?
O3 Na2 Na2 41.34(4) 12_766 3 ?
W1 Na2 Na2 61.24(3) 12_766 3 ?
W1 Na2 Na2 62.281(18) . 3 ?
O1 Na2 Na2 112.13(6) 3 4_454 ?
O4 Na2 Na2 70.43(4) 4_454 4_454 ?
O3 Na2 Na2 43.61(5) 14_545 4_454 ?
O2 Na2 Na2 105.38(5) 15 4_454 ?
O1 Na2 Na2 38.84(4) . 4_454 ?
O3 Na2 Na2 150.08(5) 12_766 4_454 ?
W1 Na2 Na2 125.90(2) 12_766 4_454 ?
W1 Na2 Na2 65.96(2) . 4_454 ?
Na2 Na2 Na2 128.12(2) 3 4_454 ?
O1 Na2 W1 129.03(5) 3 14_545 ?
O4 Na2 W1 85.28(4) 4_454 14_545 ?
O3 Na2 W1 24.75(4) 14_545 14_545 ?
O2 Na2 W1 53.40(4) 15 14_545 ?
O1 Na2 W1 95.83(5) . 14_545 ?
O3 Na2 W1 138.93(5) 12_766 14_545 ?
W1 Na2 W1 124.47(3) 12_766 14_545 ?
W1 Na2 W1 122.26(3) . 14_545 ?
Na2 Na2 W1 168.93(3) 3 14_545 ?
Na2 Na2 W1 58.18(2) 4_454 14_545 ?
O1 Na2 Na1 70.60(5) 3 9_565 ?
O4 Na2 Na1 136.81(5) 4_454 9_565 ?
O3 Na2 Na1 41.43(4) 14_545 9_565 ?
O2 Na2 Na1 96.11(4) 15 9_565 ?
O1 Na2 Na1 80.16(5) . 9_565 ?
O3 Na2 Na1 137.35(5) 12_766 9_565 ?
W1 Na2 Na1 163.64(3) 12_766 9_565 ?
W1 Na2 Na1 90.38(2) . 9_565 ?
Na2 Na2 Na1 112.70(2) 3 9_565 ?
Na2 Na2 Na1 70.23(3) 4_454 9_565 ?
W1 Na2 Na1 58.938(14) 14_545 9_565 ?
W1 O1 Na2 147.62(9) . 4_454 ?
W1 O1 Na2 113.30(8) . . ?
Na2 O1 Na2 99.05(6) 4_454 . ?
W1 O2 Y1 130.15(7) . 13_565 ?
W1 O2 Tb1 130.15(7) . 13_565 ?
W1 O2 Na2 123.65(7) . 12_666 ?
Y1 O2 Na2 101.17(6) 13_565 12_666 ?
Tb1 O2 Na2 101.17(6) 13_565 12_666 ?
W1 O3 Na2 120.77(8) . 14 ?
W1 O3 Na1 115.74(7) . . ?
Na2 O3 Na1 98.12(6) 14 . ?
W1 O3 Na2 109.94(8) . 15_565 ?
Na2 O3 Na2 95.04(6) 14 15_565 ?
Na1 O3 Na2 115.45(6) . 15_565 ?
W1 O4 Na2 124.86(7) . 3 ?
W1 O4 Y1 129.33(7) . . ?
Na2 O4 Y1 102.64(6) 3 . ?
W1 O4 Tb1 129.33(7) . . ?
Na2 O4 Tb1 102.64(6) 3 . ?

_refine_diff_density_max         1.284
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.308

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NaEu(WO4)2
_database_code_depnum_ccdc_archive 'CCDC 1986866'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Eu Na O8 W2'
_chemical_formula_weight         670.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.26240(10)
_cell_length_b                   5.26240(10)
_cell_length_c                   11.4078(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     315.914(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    21433
_cell_measurement_theta_min      4.265
_cell_measurement_theta_max      41.863

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.050
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   0.6338
_exptl_transmission_factor_max   0.7503
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    46.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21433
_diffrn_reflns_av_unetI/netI     0.0061
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.265
_diffrn_reflns_theta_max         41.863
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             546
_reflns_number_gt                472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+2.9439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00048(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         546
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_ref         0.0340
_refine_ls_wR_factor_gt          0.0329
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.0000 0.2500 1.1250 0.00674(12) Uani 0.518(2) 4 d S T P A 1
Eu1 Eu 0.0000 0.2500 1.1250 0.00674(12) Uani 0.482(2) 4 d S T P A 1
W1 W 0.0000 0.2500 0.6250 0.00853(5) Uani 1 4 d S T P . .
O1 O 0.2413(4) 0.0971(3) 0.53985(16) 0.0152(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O1 2.4571(18) 10_557 ?
Na1 O1 2.4571(18) 4_455 ?
Na1 O1 2.4571(18) 7_445 ?
Na1 O1 2.4571(18) 13_556 ?
Na1 O1 2.4767(19) 11_667 ?
Na1 O1 2.4767(19) 16_557 ?
Na1 O1 2.4767(18) 2 ?
Na1 O1 2.4767(18) 5_455 ?
Na1 W1 3.72108(7) 5 ?
Na1 W1 3.72108(7) 5_445 ?
Na1 W1 3.72108(7) 5_545 ?
Na1 W1 3.72108(7) 5_455 ?
W1 O1 1.7897(18) 12_667 ?
W1 O1 1.7897(18) 6_454 ?
W1 O1 1.7897(18) 15_556 ?
W1 O1 1.7897(18) . ?
W1 Na1 3.72108(7) 5_444 ?
W1 Na1 3.72108(7) 5_554 ?
W1 Eu1 3.72108(7) 5_444 ?
W1 Eu1 3.72108(7) 5_554 ?
W1 Na1 3.72108(7) 5_454 ?
W1 Eu1 3.72108(7) 5_454 ?
W1 Eu1 3.72108(7) 5_544 ?
W1 Na1 3.72108(7) 5_544 ?
O1 Eu1 2.4571(18) 13_556 ?
O1 Na1 2.4571(18) 13_556 ?
O1 Na1 2.4767(18) 5_544 ?
O1 Eu1 2.4767(18) 5_544 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 O1 125.86(6) 10_557 4_455 ?
O1 Na1 O1 125.86(6) 10_557 7_445 ?
O1 Na1 O1 80.12(9) 4_455 7_445 ?
O1 Na1 O1 80.12(9) 10_557 13_556 ?
O1 Na1 O1 125.86(6) 4_455 13_556 ?
O1 Na1 O1 125.86(6) 7_445 13_556 ?
O1 Na1 O1 152.73(8) 10_557 11_667 ?
O1 Na1 O1 68.70(4) 4_455 11_667 ?
O1 Na1 O1 76.29(7) 7_445 11_667 ?
O1 Na1 O1 73.23(4) 13_556 11_667 ?
O1 Na1 O1 73.23(4) 10_557 16_557 ?
O1 Na1 O1 76.29(7) 4_455 16_557 ?
O1 Na1 O1 68.70(4) 7_445 16_557 ?
O1 Na1 O1 152.73(8) 13_556 16_557 ?
O1 Na1 O1 133.82(8) 11_667 16_557 ?
O1 Na1 O1 76.29(7) 10_557 2 ?
O1 Na1 O1 152.73(8) 4_455 2 ?
O1 Na1 O1 73.23(4) 7_445 2 ?
O1 Na1 O1 68.70(4) 13_556 2 ?
O1 Na1 O1 98.85(3) 11_667 2 ?
O1 Na1 O1 98.85(3) 16_557 2 ?
O1 Na1 O1 68.70(4) 10_557 5_455 ?
O1 Na1 O1 73.23(4) 4_455 5_455 ?
O1 Na1 O1 152.73(8) 7_445 5_455 ?
O1 Na1 O1 76.29(7) 13_556 5_455 ?
O1 Na1 O1 98.85(3) 11_667 5_455 ?
O1 Na1 O1 98.85(3) 16_557 5_455 ?
O1 Na1 O1 133.82(8) 2 5_455 ?
O1 Na1 W1 128.56(5) 10_557 5 ?
O1 Na1 W1 80.78(4) 4_455 5 ?
O1 Na1 W1 99.22(4) 7_445 5 ?
O1 Na1 W1 51.44(5) 13_556 5 ?
O1 Na1 W1 24.46(4) 11_667 5 ?
O1 Na1 W1 155.54(4) 16_557 5 ?
O1 Na1 W1 97.63(5) 2 5 ?
O1 Na1 W1 82.37(5) 5_455 5 ?
O1 Na1 W1 51.44(5) 10_557 5_445 ?
O1 Na1 W1 99.22(4) 4_455 5_445 ?
O1 Na1 W1 80.78(4) 7_445 5_445 ?
O1 Na1 W1 128.56(5) 13_556 5_445 ?
O1 Na1 W1 155.54(4) 11_667 5_445 ?
O1 Na1 W1 24.46(4) 16_557 5_445 ?
O1 Na1 W1 82.37(5) 2 5_445 ?
O1 Na1 W1 97.63(5) 5_455 5_445 ?
W1 Na1 W1 180.0 5 5_445 ?
O1 Na1 W1 99.22(4) 10_557 5_545 ?
O1 Na1 W1 128.56(5) 4_455 5_545 ?
O1 Na1 W1 51.44(5) 7_445 5_545 ?
O1 Na1 W1 80.78(4) 13_556 5_545 ?
O1 Na1 W1 82.37(4) 11_667 5_545 ?
O1 Na1 W1 97.63(4) 16_557 5_545 ?
O1 Na1 W1 24.46(4) 2 5_545 ?
O1 Na1 W1 155.54(4) 5_455 5_545 ?
W1 Na1 W1 90.0 5 5_545 ?
W1 Na1 W1 90.0 5_445 5_545 ?
O1 Na1 W1 80.78(4) 10_557 5_455 ?
O1 Na1 W1 51.44(5) 4_455 5_455 ?
O1 Na1 W1 128.56(5) 7_445 5_455 ?
O1 Na1 W1 99.22(4) 13_556 5_455 ?
O1 Na1 W1 97.63(4) 11_667 5_455 ?
O1 Na1 W1 82.37(4) 16_557 5_455 ?
O1 Na1 W1 155.54(4) 2 5_455 ?
O1 Na1 W1 24.46(4) 5_455 5_455 ?
W1 Na1 W1 90.0 5 5_455 ?
W1 Na1 W1 90.0 5_445 5_455 ?
W1 Na1 W1 180.0 5_545 5_455 ?
O1 W1 O1 107.13(6) 12_667 6_454 ?
O1 W1 O1 114.26(12) 12_667 15_556 ?
O1 W1 O1 107.13(6) 6_454 15_556 ?
O1 W1 O1 107.13(6) 12_667 . ?
O1 W1 O1 114.26(12) 6_454 . ?
O1 W1 O1 107.13(6) 15_556 . ?
O1 W1 Na1 145.04(6) 12_667 5_444 ?
O1 W1 Na1 79.41(6) 6_454 5_444 ?
O1 W1 Na1 34.96(6) 15_556 5_444 ?
O1 W1 Na1 100.59(6) . 5_444 ?
O1 W1 Na1 34.96(6) 12_667 5_554 ?
O1 W1 Na1 100.59(6) 6_454 5_554 ?
O1 W1 Na1 145.04(6) 15_556 5_554 ?
O1 W1 Na1 79.41(6) . 5_554 ?
Na1 W1 Na1 180.0 5_444 5_554 ?
O1 W1 Eu1 145.04(6) 12_667 5_444 ?
O1 W1 Eu1 79.41(6) 6_454 5_444 ?
O1 W1 Eu1 34.96(6) 15_556 5_444 ?
O1 W1 Eu1 100.59(6) . 5_444 ?
Na1 W1 Eu1 0.0 5_444 5_444 ?
Na1 W1 Eu1 180.0 5_554 5_444 ?
O1 W1 Eu1 34.96(6) 12_667 5_554 ?
O1 W1 Eu1 100.59(6) 6_454 5_554 ?
O1 W1 Eu1 145.04(6) 15_556 5_554 ?
O1 W1 Eu1 79.41(6) . 5_554 ?
Na1 W1 Eu1 180.0 5_444 5_554 ?
Na1 W1 Eu1 0.0 5_554 5_554 ?
Eu1 W1 Eu1 180.0 5_444 5_554 ?
O1 W1 Na1 79.41(6) 12_667 5_454 ?
O1 W1 Na1 34.96(6) 6_454 5_454 ?
O1 W1 Na1 100.59(6) 15_556 5_454 ?
O1 W1 Na1 145.04(6) . 5_454 ?
Na1 W1 Na1 90.0 5_444 5_454 ?
Na1 W1 Na1 90.0 5_554 5_454 ?
Eu1 W1 Na1 90.0 5_444 5_454 ?
Eu1 W1 Na1 90.0 5_554 5_454 ?
O1 W1 Eu1 79.41(6) 12_667 5_454 ?
O1 W1 Eu1 34.96(6) 6_454 5_454 ?
O1 W1 Eu1 100.59(6) 15_556 5_454 ?
O1 W1 Eu1 145.04(6) . 5_454 ?
Na1 W1 Eu1 90.0 5_444 5_454 ?
Na1 W1 Eu1 90.0 5_554 5_454 ?
Eu1 W1 Eu1 90.0 5_444 5_454 ?
Eu1 W1 Eu1 90.0 5_554 5_454 ?
Na1 W1 Eu1 0.0 5_454 5_454 ?
O1 W1 Eu1 100.59(6) 12_667 5_544 ?
O1 W1 Eu1 145.04(6) 6_454 5_544 ?
O1 W1 Eu1 79.41(6) 15_556 5_544 ?
O1 W1 Eu1 34.96(6) . 5_544 ?
Na1 W1 Eu1 90.0 5_444 5_544 ?
Na1 W1 Eu1 90.0 5_554 5_544 ?
Eu1 W1 Eu1 90.0 5_444 5_544 ?
Eu1 W1 Eu1 90.0 5_554 5_544 ?
Na1 W1 Eu1 180.0 5_454 5_544 ?
Eu1 W1 Eu1 180.0 5_454 5_544 ?
O1 W1 Na1 100.59(6) 12_667 5_544 ?
O1 W1 Na1 145.04(6) 6_454 5_544 ?
O1 W1 Na1 79.41(6) 15_556 5_544 ?
O1 W1 Na1 34.96(6) . 5_544 ?
Na1 W1 Na1 90.0 5_444 5_544 ?
Na1 W1 Na1 90.0 5_554 5_544 ?
Eu1 W1 Na1 90.0 5_444 5_544 ?
Eu1 W1 Na1 90.0 5_554 5_544 ?
Na1 W1 Na1 180.0 5_454 5_544 ?
Eu1 W1 Na1 180.0 5_454 5_544 ?
Eu1 W1 Na1 0.0 5_544 5_544 ?
W1 O1 Eu1 131.40(9) . 13_556 ?
W1 O1 Na1 131.40(9) . 13_556 ?
Eu1 O1 Na1 0.0 13_556 13_556 ?
W1 O1 Na1 120.57(9) . 5_544 ?
Eu1 O1 Na1 103.7 13_556 5_544 ?
Na1 O1 Na1 103.72(7) 13_556 5_544 ?
W1 O1 Eu1 120.57(9) . 5_544 ?
Eu1 O1 Eu1 103.72(7) 13_556 5_544 ?
Na1 O1 Eu1 103.72(7) 13_556 5_544 ?
Na1 O1 Eu1 0.0 5_544 5_544 ?

_refine_diff_density_max         2.081
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.245

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Yb(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986867'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium ytterbium tetratungstate'
_chemical_formula_structural     'Na5 Yb (W O4)4'
_chemical_formula_moiety         'Na5 O16 Yb1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Na5 O16 W4 Yb'
_chemical_formula_weight         1279.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.3965(10)
_cell_length_b                   11.3965(10)
_cell_length_c                   11.2932(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1466.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    13271
_cell_measurement_theta_min      2.539
_cell_measurement_theta_max      36.400

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.794
_exptl_crystal_F_000             2196
_exptl_transmission_factor_min   0.4954
_exptl_transmission_factor_max   0.7477
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    37.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13271
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1795
_reflns_number_gt                1533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+5.0780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1795
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0391
_refine_ls_wR_factor_gt          0.0376
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.0000 0.2500 0.1250 0.00764(5) Uani 1 4 d S T P . .
W1 W 0.31707(2) 0.34190(2) 0.11636(2) 0.00877(4) Uani 1 1 d . . . . .
Na1 Na -0.20582(13) 0.36834(14) -0.09634(15) 0.0144(3) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.2500 -0.1250 0.0252(8) Uani 1 4 d S T P . .
O1 O 0.3520(2) 0.2187(2) 0.0272(2) 0.0140(5) Uani 1 1 d . . . . .
O2 O 0.3191(3) 0.4645(2) 0.0221(2) 0.0166(5) Uani 1 1 d . . . . .
O3 O 0.4388(2) 0.3631(2) 0.2143(2) 0.0123(5) Uani 1 1 d . . . . .
O4 O -0.0811(2) 0.4273(2) 0.0582(2) 0.0129(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O3 2.333(3) 7_444 ?
Yb1 O3 2.333(3) 10_556 ?
Yb1 O3 2.333(3) 13 ?
Yb1 O3 2.333(3) 4_454 ?
Yb1 O4 2.347(3) 15 ?
Yb1 O4 2.347(3) 12_666 ?
Yb1 O4 2.347(3) 6_454 ?
Yb1 O4 2.347(3) . ?
Yb1 Na1 3.6836(16) 15 ?
Yb1 Na1 3.6836(16) 6_454 ?
Yb1 Na1 3.6836(16) 12_666 ?
Yb1 Na1 3.6836(16) . ?
W1 O2 1.757(3) . ?
W1 O1 1.773(3) . ?
W1 O3 1.790(3) . ?
W1 O4 1.810(3) 15 ?
W1 Na1 3.4973(15) 3 ?
W1 Na1 3.5445(16) 9_565 ?
W1 Na2 3.5879(3) . ?
W1 Na1 3.6219(15) 6_454 ?
W1 Na1 3.6824(17) 15 ?
W1 Na1 3.6948(16) 8_444 ?
W1 Yb1 3.7383(3) 13 ?
Na1 O2 2.296(3) 11_565 ?
Na1 O4 2.349(3) . ?
Na1 O1 2.389(3) 6_454 ?
Na1 O3 2.402(3) 7_444 ?
Na1 O2 2.449(3) 9_565 ?
Na1 O1 2.471(3) 4_454 ?
Na1 W1 3.4974(15) 4_454 ?
Na1 W1 3.5444(16) 9_565 ?
Na1 Na1 3.6029(14) 8_344 ?
Na1 Na1 3.6029(14) 7_454 ?
Na1 W1 3.6219(15) 6_454 ?
Na1 Na2 3.6282(15) 1_455 ?
Na2 O1 2.435(3) . ?
Na2 O1 2.435(3) 6_554 ?
Na2 O1 2.435(3) 16_655 ?
Na2 O1 2.435(3) 11_665 ?
Na2 W1 3.5880(3) 16_655 ?
Na2 W1 3.5880(3) 6_554 ?
Na2 W1 3.5880(3) 11_665 ?
Na2 Na1 3.6282(15) 1_655 ?
Na2 Na1 3.6282(15) 6_454 ?
Na2 Na1 3.6282(15) 11_655 ?
Na2 Na1 3.6282(15) 16_665 ?
O1 Na1 2.389(3) 6_454 ?
O1 Na1 2.471(3) 3 ?
O2 Na1 2.296(3) 16_665 ?
O2 Na1 2.449(3) 9_565 ?
O3 Yb1 2.333(3) 13 ?
O3 Na1 2.402(3) 8_444 ?
O4 W1 1.810(3) 12_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O3 127.26(8) 7_444 10_556 ?
O3 Yb1 O3 127.26(8) 7_444 13 ?
O3 Yb1 O3 77.83(13) 10_556 13 ?
O3 Yb1 O3 77.83(13) 7_444 4_454 ?
O3 Yb1 O3 127.26(8) 10_556 4_454 ?
O3 Yb1 O3 127.26(8) 13 4_454 ?
O3 Yb1 O4 147.51(9) 7_444 15 ?
O3 Yb1 O4 77.87(9) 10_556 15 ?
O3 Yb1 O4 73.16(9) 13 15 ?
O3 Yb1 O4 69.90(9) 4_454 15 ?
O3 Yb1 O4 69.90(9) 7_444 12_666 ?
O3 Yb1 O4 73.16(9) 10_556 12_666 ?
O3 Yb1 O4 77.87(9) 13 12_666 ?
O3 Yb1 O4 147.51(9) 4_454 12_666 ?
O4 Yb1 O4 142.53(12) 15 12_666 ?
O3 Yb1 O4 73.16(9) 7_444 6_454 ?
O3 Yb1 O4 147.51(9) 10_556 6_454 ?
O3 Yb1 O4 69.90(9) 13 6_454 ?
O3 Yb1 O4 77.87(9) 4_454 6_454 ?
O4 Yb1 O4 95.92(4) 15 6_454 ?
O4 Yb1 O4 95.92(4) 12_666 6_454 ?
O3 Yb1 O4 77.87(9) 7_444 . ?
O3 Yb1 O4 69.90(9) 10_556 . ?
O3 Yb1 O4 147.51(9) 13 . ?
O3 Yb1 O4 73.16(9) 4_454 . ?
O4 Yb1 O4 95.92(4) 15 . ?
O4 Yb1 O4 95.92(4) 12_666 . ?
O4 Yb1 O4 142.53(12) 6_454 . ?
O3 Yb1 Na1 157.02(7) 7_444 15 ?
O3 Yb1 Na1 39.62(7) 10_556 15 ?
O3 Yb1 Na1 73.40(7) 13 15 ?
O3 Yb1 Na1 97.78(7) 4_454 15 ?
O4 Yb1 Na1 38.36(7) 15 15 ?
O4 Yb1 Na1 110.38(7) 12_666 15 ?
O4 Yb1 Na1 128.47(7) 6_454 15 ?
O4 Yb1 Na1 79.27(7) . 15 ?
O3 Yb1 Na1 73.40(7) 7_444 6_454 ?
O3 Yb1 Na1 157.02(7) 10_556 6_454 ?
O3 Yb1 Na1 97.78(7) 13 6_454 ?
O3 Yb1 Na1 39.62(7) 4_454 6_454 ?
O4 Yb1 Na1 79.27(7) 15 6_454 ?
O4 Yb1 Na1 128.47(7) 12_666 6_454 ?
O4 Yb1 Na1 38.36(7) 6_454 6_454 ?
O4 Yb1 Na1 110.38(7) . 6_454 ?
Na1 Yb1 Na1 117.42(3) 15 6_454 ?
O3 Yb1 Na1 97.78(7) 7_444 12_666 ?
O3 Yb1 Na1 73.40(7) 10_556 12_666 ?
O3 Yb1 Na1 39.62(7) 13 12_666 ?
O3 Yb1 Na1 157.02(7) 4_454 12_666 ?
O4 Yb1 Na1 110.38(7) 15 12_666 ?
O4 Yb1 Na1 38.36(7) 12_666 12_666 ?
O4 Yb1 Na1 79.27(7) 6_454 12_666 ?
O4 Yb1 Na1 128.47(7) . 12_666 ?
Na1 Yb1 Na1 94.53(5) 15 12_666 ?
Na1 Yb1 Na1 117.42(3) 6_454 12_666 ?
O3 Yb1 Na1 39.62(7) 7_444 . ?
O3 Yb1 Na1 97.78(7) 10_556 . ?
O3 Yb1 Na1 157.02(7) 13 . ?
O3 Yb1 Na1 73.40(7) 4_454 . ?
O4 Yb1 Na1 128.47(7) 15 . ?
O4 Yb1 Na1 79.27(7) 12_666 . ?
O4 Yb1 Na1 110.38(7) 6_454 . ?
O4 Yb1 Na1 38.36(7) . . ?
Na1 Yb1 Na1 117.42(3) 15 . ?
Na1 Yb1 Na1 94.53(5) 6_454 . ?
Na1 Yb1 Na1 117.42(3) 12_666 . ?
O2 W1 O1 106.44(13) . . ?
O2 W1 O3 104.89(12) . . ?
O1 W1 O3 106.47(12) . . ?
O2 W1 O4 110.51(13) . 15 ?
O1 W1 O4 114.26(12) . 15 ?
O3 W1 O4 113.60(12) . 15 ?
O2 W1 Na1 147.34(9) . 3 ?
O1 W1 Na1 41.65(9) . 3 ?
O3 W1 Na1 83.88(9) . 3 ?
O4 W1 Na1 93.60(9) 15 3 ?
O2 W1 Na1 39.19(9) . 9_565 ?
O1 W1 Na1 141.44(9) . 9_565 ?
O3 W1 Na1 101.01(9) . 9_565 ?
O4 W1 Na1 77.20(9) 15 9_565 ?
Na1 W1 Na1 170.69(4) 3 9_565 ?
O2 W1 Na2 76.36(9) . . ?
O1 W1 Na2 37.54(9) . . ?
O3 W1 Na2 93.34(8) . . ?
O4 W1 Na2 148.09(8) 15 . ?
Na1 W1 Na2 71.70(3) 3 . ?
Na1 W1 Na2 115.55(3) 9_565 . ?
O2 W1 Na1 97.40(9) . 6_454 ?
O1 W1 Na1 34.72(9) . 6_454 ?
O3 W1 Na1 140.36(9) . 6_454 ?
O4 W1 Na1 87.66(8) 15 6_454 ?
Na1 W1 Na1 60.78(4) 3 6_454 ?
Na1 W1 Na1 116.67(3) 9_565 6_454 ?
Na2 W1 Na1 60.43(3) . 6_454 ?
O2 W1 Na1 98.92(9) . 15 ?
O1 W1 Na1 144.85(9) . 15 ?
O3 W1 Na1 89.63(9) . 15 ?
O4 W1 Na1 31.89(8) 15 15 ?
Na1 W1 Na1 112.74(3) 3 15 ?
Na1 W1 Na1 59.771(14) 9_565 15 ?
Na2 W1 Na1 174.94(2) . 15 ?
Na1 W1 Na1 119.06(4) 6_454 15 ?
O2 W1 Na1 77.15(10) . 8_444 ?
O1 W1 Na1 97.73(9) . 8_444 ?
O3 W1 Na1 33.08(8) . 8_444 ?
O4 W1 Na1 141.98(8) 15 8_444 ?
Na1 W1 Na1 97.56(3) 3 8_444 ?
Na1 W1 Na1 90.70(5) 9_565 8_444 ?
Na2 W1 Na1 69.46(3) . 8_444 ?
Na1 W1 Na1 129.30(3) 6_454 8_444 ?
Na1 W1 Na1 111.55(3) 15 8_444 ?
O2 W1 Yb1 133.56(9) . 13 ?
O1 W1 Yb1 95.54(9) . 13 ?
O3 W1 Yb1 28.73(8) . 13 ?
O4 W1 Yb1 95.98(8) 15 13 ?
Na1 W1 Yb1 61.10(3) 3 13 ?
Na1 W1 Yb1 120.69(3) 9_565 13 ?
Na2 W1 Yb1 100.821(8) . 13 ?
Na1 W1 Yb1 121.87(3) 6_454 13 ?
Na1 W1 Yb1 83.73(2) 15 13 ?
Na1 W1 Yb1 59.41(3) 8_444 13 ?
O2 W1 Yb1 104.45(9) . . ?
O1 W1 Yb1 90.56(9) . . ?
O3 W1 Yb1 139.96(8) . . ?
O4 W1 Yb1 28.86(8) 15 . ?
Na1 W1 Yb1 85.93(3) 3 . ?
Na1 W1 Yb1 85.27(2) 9_565 . ?
Na2 W1 Yb1 119.760(4) . . ?
Na1 W1 Yb1 59.80(2) 6_454 . ?
Na1 W1 Yb1 59.29(2) 15 . ?
Na1 W1 Yb1 170.77(3) 8_444 . ?
Yb1 W1 Yb1 115.929(4) 13 . ?
O2 Na1 O4 142.42(12) 11_565 . ?
O2 Na1 O1 110.99(11) 11_565 6_454 ?
O4 Na1 O1 96.11(11) . 6_454 ?
O2 Na1 O3 133.22(12) 11_565 7_444 ?
O4 Na1 O3 76.47(10) . 7_444 ?
O1 Na1 O3 77.68(10) 6_454 7_444 ?
O2 Na1 O2 81.14(8) 11_565 9_565 ?
O4 Na1 O2 80.88(10) . 9_565 ?
O1 Na1 O2 75.84(10) 6_454 9_565 ?
O3 Na1 O2 142.82(11) 7_444 9_565 ?
O2 Na1 O1 77.08(11) 11_565 4_454 ?
O4 Na1 O1 84.46(10) . 4_454 ?
O1 Na1 O1 162.84(11) 6_454 4_454 ?
O3 Na1 O1 85.82(10) 7_444 4_454 ?
O2 Na1 O1 121.03(11) 9_565 4_454 ?
O2 Na1 W1 102.36(9) 11_565 4_454 ?
O4 Na1 W1 56.12(7) . 4_454 ?
O1 Na1 W1 146.54(9) 6_454 4_454 ?
O3 Na1 W1 77.69(8) 7_444 4_454 ?
O2 Na1 W1 112.88(9) 9_565 4_454 ?
O1 Na1 W1 28.47(6) 4_454 4_454 ?
O2 Na1 W1 60.92(8) 11_565 9_565 ?
O4 Na1 W1 89.83(8) . 9_565 ?
O1 Na1 W1 100.06(8) 6_454 9_565 ?
O3 Na1 W1 165.69(9) 7_444 9_565 ?
O2 Na1 W1 26.96(6) 9_565 9_565 ?
O1 Na1 W1 97.09(8) 4_454 9_565 ?
W1 Na1 W1 98.23(4) 4_454 9_565 ?
O2 Na1 Na1 111.80(9) 11_565 8_344 ?
O4 Na1 Na1 71.03(7) . 8_344 ?
O1 Na1 Na1 43.05(8) 6_454 8_344 ?
O3 Na1 Na1 104.90(8) 7_444 8_344 ?
O2 Na1 Na1 39.04(7) 9_565 8_344 ?
O1 Na1 Na1 149.59(8) 4_454 8_344 ?
W1 Na1 Na1 125.15(4) 4_454 8_344 ?
W1 Na1 Na1 66.00(4) 9_565 8_344 ?
O2 Na1 Na1 42.21(7) 11_565 7_454 ?
O4 Na1 Na1 104.82(9) . 7_454 ?
O1 Na1 Na1 151.85(8) 6_454 7_454 ?
O3 Na1 Na1 125.12(9) 7_444 7_454 ?
O2 Na1 Na1 88.94(7) 9_565 7_454 ?
O1 Na1 Na1 41.28(8) 4_454 7_454 ?
W1 Na1 Na1 61.32(4) 4_454 7_454 ?
W1 Na1 Na1 62.02(3) 9_565 7_454 ?
Na1 Na1 Na1 127.88(3) 8_344 7_454 ?
O2 Na1 W1 129.82(9) 11_565 6_454 ?
O4 Na1 W1 84.74(8) . 6_454 ?
O1 Na1 W1 25.01(6) 6_454 6_454 ?
O3 Na1 W1 53.25(7) 7_444 6_454 ?
O2 Na1 W1 95.91(8) 9_565 6_454 ?
O1 Na1 W1 139.05(8) 4_454 6_454 ?
W1 Na1 W1 123.97(4) 4_454 6_454 ?
W1 Na1 W1 122.24(5) 9_565 6_454 ?
Na1 Na1 W1 57.90(4) 8_344 6_454 ?
Na1 Na1 W1 169.90(5) 7_454 6_454 ?
O2 Na1 Na2 70.91(8) 11_565 1_455 ?
O4 Na1 Na2 137.02(9) . 1_455 ?
O1 Na1 Na2 41.70(7) 6_454 1_455 ?
O3 Na1 Na2 96.62(8) 7_444 1_455 ?
O2 Na1 Na2 80.37(8) 9_565 1_455 ?
O1 Na1 Na2 137.98(9) 4_454 1_455 ?
W1 Na1 Na2 164.57(6) 4_454 1_455 ?
W1 Na1 Na2 90.58(3) 9_565 1_455 ?
Na1 Na1 Na2 70.05(5) 8_344 1_455 ?
Na1 Na1 Na2 113.11(4) 7_454 1_455 ?
W1 Na1 Na2 59.32(2) 6_454 1_455 ?
O1 Na2 O1 90.17(13) . 6_554 ?
O1 Na2 O1 119.90(7) . 16_655 ?
O1 Na2 O1 119.90(7) 6_554 16_655 ?
O1 Na2 O1 119.90(7) . 11_665 ?
O1 Na2 O1 119.90(7) 6_554 11_665 ?
O1 Na2 O1 90.17(13) 16_655 11_665 ?
O1 Na2 W1 26.34(6) . . ?
O1 Na2 W1 79.83(6) 6_554 . ?
O1 Na2 W1 145.47(6) 16_655 . ?
O1 Na2 W1 104.42(6) 11_665 . ?
O1 Na2 W1 104.42(6) . 16_655 ?
O1 Na2 W1 145.47(6) 6_554 16_655 ?
O1 Na2 W1 26.34(6) 16_655 16_655 ?
O1 Na2 W1 79.83(6) 11_665 16_655 ?
W1 Na2 W1 125.250(5) . 16_655 ?
O1 Na2 W1 79.83(6) . 6_554 ?
O1 Na2 W1 26.34(6) 6_554 6_554 ?
O1 Na2 W1 104.42(6) 16_655 6_554 ?
O1 Na2 W1 145.47(6) 11_665 6_554 ?
W1 Na2 W1 81.124(9) . 6_554 ?
W1 Na2 W1 125.250(6) 16_655 6_554 ?
O1 Na2 W1 145.47(6) . 11_665 ?
O1 Na2 W1 104.42(6) 6_554 11_665 ?
O1 Na2 W1 79.83(6) 16_655 11_665 ?
O1 Na2 W1 26.34(6) 11_665 11_665 ?
W1 Na2 W1 125.250(5) . 11_665 ?
W1 Na2 W1 81.125(9) 16_655 11_665 ?
W1 Na2 W1 125.250(6) 6_554 11_665 ?
O1 Na2 Na1 129.17(7) . 1_655 ?
O1 Na2 Na1 40.74(7) 6_554 1_655 ?
O1 Na2 Na1 100.67(7) 16_655 1_655 ?
O1 Na2 Na1 86.61(7) 11_665 1_655 ?
W1 Na2 Na1 111.14(3) . 1_655 ?
W1 Na2 Na1 123.61(3) 16_655 1_655 ?
W1 Na2 Na1 60.25(2) 6_554 1_655 ?
W1 Na2 Na1 65.29(2) 11_665 1_655 ?
O1 Na2 Na1 40.74(7) . 6_454 ?
O1 Na2 Na1 129.17(7) 6_554 6_454 ?
O1 Na2 Na1 86.61(7) 16_655 6_454 ?
O1 Na2 Na1 100.67(7) 11_665 6_454 ?
W1 Na2 Na1 60.25(2) . 6_454 ?
W1 Na2 Na1 65.29(2) 16_655 6_454 ?
W1 Na2 Na1 111.14(3) 6_554 6_454 ?
W1 Na2 Na1 123.61(3) 11_665 6_454 ?
Na1 Na2 Na1 169.76(5) 1_655 6_454 ?
O1 Na2 Na1 100.67(7) . 11_655 ?
O1 Na2 Na1 86.61(7) 6_554 11_655 ?
O1 Na2 Na1 40.74(7) 16_655 11_655 ?
O1 Na2 Na1 129.17(7) 11_665 11_655 ?
W1 Na2 Na1 123.61(3) . 11_655 ?
W1 Na2 Na1 60.25(2) 16_655 11_655 ?
W1 Na2 Na1 65.29(2) 6_554 11_655 ?
W1 Na2 Na1 111.14(3) 11_665 11_655 ?
Na1 Na2 Na1 90.456(5) 1_655 11_655 ?
Na1 Na2 Na1 90.456(5) 6_454 11_655 ?
O1 Na2 Na1 86.61(7) . 16_665 ?
O1 Na2 Na1 100.67(7) 6_554 16_665 ?
O1 Na2 Na1 129.17(7) 16_655 16_665 ?
O1 Na2 Na1 40.74(7) 11_665 16_665 ?
W1 Na2 Na1 65.29(2) . 16_665 ?
W1 Na2 Na1 111.14(3) 16_655 16_665 ?
W1 Na2 Na1 123.61(3) 6_554 16_665 ?
W1 Na2 Na1 60.25(2) 11_665 16_665 ?
Na1 Na2 Na1 90.456(5) 1_655 16_665 ?
Na1 Na2 Na1 90.456(5) 6_454 16_665 ?
Na1 Na2 Na1 169.76(5) 11_655 16_665 ?
W1 O1 Na1 120.27(13) . 6_454 ?
W1 O1 Na2 116.12(13) . . ?
Na1 O1 Na2 97.55(10) 6_454 . ?
W1 O1 Na1 109.88(13) . 3 ?
Na1 O1 Na1 95.67(11) 6_454 3 ?
Na2 O1 Na1 115.53(11) . 3 ?
W1 O2 Na1 147.39(16) . 16_665 ?
W1 O2 Na1 113.84(13) . 9_565 ?
Na1 O2 Na1 98.75(10) 16_665 9_565 ?
W1 O3 Yb1 129.61(13) . 13 ?
W1 O3 Na1 122.91(13) . 8_444 ?
Yb1 O3 Na1 102.13(10) 13 8_444 ?
W1 O4 Yb1 129.29(12) 12_666 . ?
W1 O4 Na1 124.09(13) 12_666 . ?
Yb1 O4 Na1 103.33(11) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.290

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Sm(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986862'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium samarium tetratungstate'
_chemical_formula_structural     'Na5 Sm (W O4)4'
_chemical_formula_moiety         'Na5 O16 Sm1 W4'
_chemical_formula_sum            'Na5 O16 Sm W4'
_chemical_formula_weight         1256.70
_chemical_name_structure_type    Na5Lu(WO4)4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.5161(4)
_cell_length_b                   11.5161(4)
_cell_length_c                   11.4231(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1514.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18168
_cell_measurement_theta_min      2.511
_cell_measurement_theta_max      36.979

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.510
_exptl_crystal_F_000             2164
_exptl_transmission_factor_min   0.5921
_exptl_transmission_factor_max   0.7479
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    34.298
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18168
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         36.979
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1937
_reflns_number_gt                1722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+4.5401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000157(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1937
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0321
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.68176(2) 0.34470(2) 0.11163(2) 0.00854(3) Uani 1 1 d . . . . .
Sm1 Sm 1.0000 0.7500 -0.1250 0.00719(5) Uani 1 4 d S T P . .
Na1 Na 0.79524(11) 0.12935(11) -0.09399(12) 0.0157(2) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.2500 -0.1250 0.0258(6) Uani 1 4 d S T P . .
O1 O 0.64910(18) 0.22073(18) 0.02570(18) 0.0145(4) Uani 1 1 d . . . . .
O2 O 0.68021(19) 0.46537(18) 0.01721(18) 0.0162(4) Uani 1 1 d . . . . .
O3 O 0.56152(17) 0.36411(18) 0.20894(17) 0.0120(3) Uani 1 1 d . . . . .
O4 O 0.81826(17) 0.33428(18) 0.18870(17) 0.0128(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.759(2) . ?
W1 O1 1.773(2) . ?
W1 O3 1.790(2) . ?
W1 O4 1.806(2) . ?
W1 Na1 3.5346(12) 14 ?
W1 Na1 3.5561(12) 3_545 ?
W1 Na2 3.58851(14) . ?
W1 Na1 3.6572(12) . ?
W1 Na1 3.7187(13) 15_665 ?
Sm1 O3 2.414(2) 2_664 ?
Sm1 O3 2.414(2) 15_665 ?
Sm1 O3 2.414(2) 12_766 ?
Sm1 O3 2.414(2) 5_554 ?
Sm1 O4 2.4189(19) 4_564 ?
Sm1 O4 2.4189(19) 7_544 ?
Sm1 O4 2.4189(19) 14 ?
Sm1 O4 2.4189(19) 9_765 ?
Sm1 Na1 3.7079(12) 9_765 ?
Sm1 Na1 3.7079(12) 7_544 ?
Sm1 Na1 3.7079(12) 4_564 ?
Sm1 Na1 3.7079(12) 14 ?
Na1 O2 2.287(2) 11_665 ?
Na1 O4 2.359(2) 12_756 ?
Na1 O1 2.410(2) . ?
Na1 O3 2.420(2) 7_544 ?
Na1 O2 2.468(3) 14_545 ?
Na1 O1 2.531(2) 4_554 ?
Na1 W1 3.5347(12) 14_545 ?
Na1 W1 3.5561(12) 4_554 ?
Na1 Na1 3.6243(11) 4_554 ?
Na1 Na1 3.6244(11) 3_545 ?
Na1 Na2 3.6900(12) . ?
Na2 O1 2.455(2) 11_665 ?
Na2 O1 2.455(2) 16_655 ?
Na2 O1 2.455(2) 6_554 ?
Na2 O1 2.455(2) . ?
Na2 W1 3.58853(14) 11_665 ?
Na2 W1 3.58853(14) 16_655 ?
Na2 W1 3.58853(14) 6_554 ?
Na2 Na1 3.6899(12) 11_665 ?
Na2 Na1 3.6899(12) 16_655 ?
Na2 Na1 3.6899(12) 6_554 ?
O1 Na1 2.531(2) 3_545 ?
O2 Na1 2.287(2) 16_655 ?
O2 Na1 2.468(3) 14 ?
O3 Sm1 2.414(2) 5_445 ?
O3 Na1 2.420(2) 8_454 ?
O4 Na1 2.359(2) 15_665 ?
O4 Sm1 2.4190(19) 9_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 W1 O1 107.13(10) . . ?
O2 W1 O3 105.92(9) . . ?
O1 W1 O3 106.28(9) . . ?
O2 W1 O4 111.12(10) . . ?
O1 W1 O4 113.65(9) . . ?
O3 W1 O4 112.28(9) . . ?
O2 W1 Na1 40.20(7) . 14 ?
O1 W1 Na1 142.53(7) . 14 ?
O3 W1 Na1 101.87(7) . 14 ?
O4 W1 Na1 76.56(7) . 14 ?
O2 W1 Na1 148.37(7) . 3_545 ?
O1 W1 Na1 41.93(7) . 3_545 ?
O3 W1 Na1 83.08(7) . 3_545 ?
O4 W1 Na1 92.20(7) . 3_545 ?
Na1 W1 Na1 168.72(3) 14 3_545 ?
O2 W1 Na2 76.84(7) . . ?
O1 W1 Na2 38.23(7) . . ?
O3 W1 Na2 93.12(6) . . ?
O4 W1 Na2 148.74(6) . . ?
Na1 W1 Na2 117.04(2) 14 . ?
Na1 W1 Na2 72.38(2) 3_545 . ?
O2 W1 Na1 98.37(7) . . ?
O1 W1 Na1 34.32(7) . . ?
O3 W1 Na1 139.47(7) . . ?
O4 W1 Na1 87.53(7) . . ?
Na1 W1 Na1 117.40(3) 14 . ?
Na1 W1 Na1 60.31(3) 3_545 . ?
Na2 W1 Na1 61.221(19) . . ?
O2 W1 Na1 100.05(7) . 15_665 ?
O1 W1 Na1 143.08(7) . 15_665 ?
O3 W1 Na1 89.29(7) . 15_665 ?
O4 W1 Na1 30.91(7) . 15_665 ?
Na1 W1 Na1 59.893(11) 14 15_665 ?
Na1 W1 Na1 110.48(2) 3_545 15_665 ?
Na2 W1 Na1 176.495(19) . 15_665 ?
Na1 W1 Na1 118.09(3) . 15_665 ?
O3 Sm1 O3 128.13(6) 2_664 15_665 ?
O3 Sm1 O3 128.13(6) 2_664 12_766 ?
O3 Sm1 O3 76.41(10) 15_665 12_766 ?
O3 Sm1 O3 76.41(10) 2_664 5_554 ?
O3 Sm1 O3 128.13(6) 15_665 5_554 ?
O3 Sm1 O3 128.13(6) 12_766 5_554 ?
O3 Sm1 O4 145.60(7) 2_664 4_564 ?
O3 Sm1 O4 78.41(7) 15_665 4_564 ?
O3 Sm1 O4 74.22(7) 12_766 4_564 ?
O3 Sm1 O4 69.37(7) 5_554 4_564 ?
O3 Sm1 O4 69.37(7) 2_664 7_544 ?
O3 Sm1 O4 74.22(7) 15_665 7_544 ?
O3 Sm1 O4 78.41(7) 12_766 7_544 ?
O3 Sm1 O4 145.60(7) 5_554 7_544 ?
O4 Sm1 O4 144.99(9) 4_564 7_544 ?
O3 Sm1 O4 74.22(7) 2_664 14 ?
O3 Sm1 O4 145.60(7) 15_665 14 ?
O3 Sm1 O4 69.37(7) 12_766 14 ?
O3 Sm1 O4 78.41(7) 5_554 14 ?
O4 Sm1 O4 95.19(3) 4_564 14 ?
O4 Sm1 O4 95.19(3) 7_544 14 ?
O3 Sm1 O4 78.41(7) 2_664 9_765 ?
O3 Sm1 O4 69.37(7) 15_665 9_765 ?
O3 Sm1 O4 145.60(7) 12_766 9_765 ?
O3 Sm1 O4 74.22(7) 5_554 9_765 ?
O4 Sm1 O4 95.19(3) 4_564 9_765 ?
O4 Sm1 O4 95.19(3) 7_544 9_765 ?
O4 Sm1 O4 144.99(9) 14 9_765 ?
O3 Sm1 Na1 157.04(5) 2_664 9_765 ?
O3 Sm1 Na1 39.97(5) 15_665 9_765 ?
O3 Sm1 Na1 72.91(5) 12_766 9_765 ?
O3 Sm1 Na1 98.02(5) 5_554 9_765 ?
O4 Sm1 Na1 38.53(5) 4_564 9_765 ?
O4 Sm1 Na1 112.11(5) 7_544 9_765 ?
O4 Sm1 Na1 127.07(5) 14 9_765 ?
O4 Sm1 Na1 78.64(5) 9_765 9_765 ?
O3 Sm1 Na1 39.97(5) 2_664 7_544 ?
O3 Sm1 Na1 98.02(5) 15_665 7_544 ?
O3 Sm1 Na1 157.04(5) 12_766 7_544 ?
O3 Sm1 Na1 72.91(5) 5_554 7_544 ?
O4 Sm1 Na1 127.07(5) 4_564 7_544 ?
O4 Sm1 Na1 78.64(5) 7_544 7_544 ?
O4 Sm1 Na1 112.11(5) 14 7_544 ?
O4 Sm1 Na1 38.53(5) 9_765 7_544 ?
Na1 Sm1 Na1 117.07(2) 9_765 7_544 ?
O3 Sm1 Na1 72.91(5) 2_664 4_564 ?
O3 Sm1 Na1 157.04(5) 15_665 4_564 ?
O3 Sm1 Na1 98.02(5) 12_766 4_564 ?
O3 Sm1 Na1 39.97(5) 5_554 4_564 ?
O4 Sm1 Na1 78.64(5) 4_564 4_564 ?
O4 Sm1 Na1 127.07(5) 7_544 4_564 ?
O4 Sm1 Na1 38.53(5) 14 4_564 ?
O4 Sm1 Na1 112.11(5) 9_765 4_564 ?
Na1 Sm1 Na1 117.07(2) 9_765 4_564 ?
Na1 Sm1 Na1 95.15(4) 7_544 4_564 ?
O3 Sm1 Na1 98.02(5) 2_664 14 ?
O3 Sm1 Na1 72.91(5) 15_665 14 ?
O3 Sm1 Na1 39.97(5) 12_766 14 ?
O3 Sm1 Na1 157.04(5) 5_554 14 ?
O4 Sm1 Na1 112.11(5) 4_564 14 ?
O4 Sm1 Na1 38.53(5) 7_544 14 ?
O4 Sm1 Na1 78.64(5) 14 14 ?
O4 Sm1 Na1 127.07(5) 9_765 14 ?
Na1 Sm1 Na1 95.15(4) 9_765 14 ?
Na1 Sm1 Na1 117.07(2) 7_544 14 ?
Na1 Sm1 Na1 117.07(2) 4_564 14 ?
O2 Na1 O4 142.89(9) 11_665 12_756 ?
O2 Na1 O1 109.93(9) 11_665 . ?
O4 Na1 O1 96.56(8) 12_756 . ?
O2 Na1 O3 130.51(9) 11_665 7_544 ?
O4 Na1 O3 79.45(8) 12_756 7_544 ?
O1 Na1 O3 77.35(8) . 7_544 ?
O2 Na1 O2 82.08(6) 11_665 14_545 ?
O4 Na1 O2 79.65(8) 12_756 14_545 ?
O1 Na1 O2 75.98(8) . 14_545 ?
O3 Na1 O2 143.72(9) 7_544 14_545 ?
O2 Na1 O1 76.91(8) 11_665 4_554 ?
O4 Na1 O1 86.22(8) 12_756 4_554 ?
O1 Na1 O1 161.37(8) . 4_554 ?
O3 Na1 O1 85.11(8) 7_544 4_554 ?
O2 Na1 O1 122.58(8) 14_545 4_554 ?
O2 Na1 W1 61.57(6) 11_665 14_545 ?
O4 Na1 W1 89.07(6) 12_756 14_545 ?
O1 Na1 W1 100.32(6) . 14_545 ?
O3 Na1 W1 167.87(7) 7_544 14_545 ?
O2 Na1 W1 27.40(5) 14_545 14_545 ?
O1 Na1 W1 98.14(6) 4_554 14_545 ?
O2 Na1 W1 101.96(7) 11_665 4_554 ?
O4 Na1 W1 58.52(6) 12_756 4_554 ?
O1 Na1 W1 147.61(7) . 4_554 ?
O3 Na1 W1 77.81(6) 7_544 4_554 ?
O2 Na1 W1 114.82(7) 14_545 4_554 ?
O1 Na1 W1 27.90(5) 4_554 4_554 ?
W1 Na1 W1 99.61(3) 14_545 4_554 ?
O2 Na1 Na1 42.22(6) 11_665 4_554 ?
O4 Na1 Na1 105.65(7) 12_756 4_554 ?
O1 Na1 Na1 151.14(7) . 4_554 ?
O3 Na1 Na1 124.23(7) 7_544 4_554 ?
O2 Na1 Na1 89.94(6) 14_545 4_554 ?
O1 Na1 Na1 41.54(6) 4_554 4_554 ?
W1 Na1 Na1 62.58(2) 14_545 4_554 ?
W1 Na1 Na1 61.23(3) 4_554 4_554 ?
O2 Na1 Na1 112.23(7) 11_665 3_545 ?
O4 Na1 Na1 69.77(5) 12_756 3_545 ?
O1 Na1 Na1 44.14(6) . 3_545 ?
O3 Na1 Na1 105.91(6) 7_544 3_545 ?
O2 Na1 Na1 38.53(5) 14_545 3_545 ?
O1 Na1 Na1 150.65(7) 4_554 3_545 ?
W1 Na1 Na1 65.92(3) 14_545 3_545 ?
W1 Na1 Na1 126.68(3) 4_554 3_545 ?
Na1 Na1 Na1 128.38(3) 4_554 3_545 ?
O2 Na1 W1 127.97(7) 11_665 . ?
O4 Na1 W1 85.95(6) 12_756 . ?
O1 Na1 W1 24.51(5) . . ?
O3 Na1 W1 53.55(5) 7_544 . ?
O2 Na1 W1 95.67(6) 14_545 . ?
O1 Na1 W1 138.65(6) 4_554 . ?
W1 Na1 W1 122.24(4) 14_545 . ?
W1 Na1 W1 124.91(3) 4_554 . ?
Na1 Na1 W1 167.88(4) 4_554 . ?
Na1 Na1 W1 58.46(3) 3_545 . ?
O2 Na1 Na2 70.08(6) 11_665 . ?
O4 Na1 Na2 136.58(7) 12_756 . ?
O1 Na1 Na2 41.12(5) . . ?
O3 Na1 Na2 95.45(6) 7_544 . ?
O2 Na1 Na2 80.08(6) 14_545 . ?
O1 Na1 Na2 136.71(7) 4_554 . ?
W1 Na1 Na2 90.18(3) 14_545 . ?
W1 Na1 Na2 162.64(4) 4_554 . ?
Na1 Na1 Na2 112.30(3) 4_554 . ?
Na1 Na1 Na2 70.44(4) 3_545 . ?
W1 Na1 Na2 58.472(19) . . ?
O1 Na2 O1 90.94(10) 11_665 16_655 ?
O1 Na2 O1 119.46(5) 11_665 6_554 ?
O1 Na2 O1 119.46(6) 16_655 6_554 ?
O1 Na2 O1 119.46(6) 11_665 . ?
O1 Na2 O1 119.46(5) 16_655 . ?
O1 Na2 O1 90.94(10) 6_554 . ?
O1 Na2 W1 145.18(5) 11_665 . ?
O1 Na2 W1 103.62(5) 16_655 . ?
O1 Na2 W1 80.68(5) 6_554 . ?
O1 Na2 W1 26.55(5) . . ?
O1 Na2 W1 26.55(5) 11_665 11_665 ?
O1 Na2 W1 80.68(5) 16_655 11_665 ?
O1 Na2 W1 145.18(5) 6_554 11_665 ?
O1 Na2 W1 103.62(5) . 11_665 ?
W1 Na2 W1 124.568(3) . 11_665 ?
O1 Na2 W1 80.68(5) 11_665 16_655 ?
O1 Na2 W1 26.55(5) 16_655 16_655 ?
O1 Na2 W1 103.62(5) 6_554 16_655 ?
O1 Na2 W1 145.18(5) . 16_655 ?
W1 Na2 W1 124.569(2) . 16_655 ?
W1 Na2 W1 82.254(4) 11_665 16_655 ?
O1 Na2 W1 103.62(5) 11_665 6_554 ?
O1 Na2 W1 145.18(5) 16_655 6_554 ?
O1 Na2 W1 26.55(5) 6_554 6_554 ?
O1 Na2 W1 80.68(5) . 6_554 ?
W1 Na2 W1 82.254(4) . 6_554 ?
W1 Na2 W1 124.569(2) 11_665 6_554 ?
W1 Na2 W1 124.569(2) 16_655 6_554 ?
O1 Na2 Na1 40.22(5) 11_665 11_665 ?
O1 Na2 Na1 128.97(5) 16_655 11_665 ?
O1 Na2 Na1 86.01(5) 6_554 11_665 ?
O1 Na2 Na1 101.78(5) . 11_665 ?
W1 Na2 Na1 124.89(2) . 11_665 ?
W1 Na2 Na1 60.308(19) 11_665 11_665 ?
W1 Na2 Na1 110.53(2) 16_655 11_665 ?
W1 Na2 Na1 64.700(19) 6_554 11_665 ?
O1 Na2 Na1 128.97(5) 11_665 16_655 ?
O1 Na2 Na1 40.22(5) 16_655 16_655 ?
O1 Na2 Na1 101.78(5) 6_554 16_655 ?
O1 Na2 Na1 86.01(5) . 16_655 ?
W1 Na2 Na1 64.700(19) . 16_655 ?
W1 Na2 Na1 110.53(2) 11_665 16_655 ?
W1 Na2 Na1 60.308(19) 16_655 16_655 ?
W1 Na2 Na1 124.89(2) 6_554 16_655 ?
Na1 Na2 Na1 168.98(4) 11_665 16_655 ?
O1 Na2 Na1 101.78(5) 11_665 6_554 ?
O1 Na2 Na1 86.01(5) 16_655 6_554 ?
O1 Na2 Na1 40.22(5) 6_554 6_554 ?
O1 Na2 Na1 128.97(5) . 6_554 ?
W1 Na2 Na1 110.53(2) . 6_554 ?
W1 Na2 Na1 124.89(2) 11_665 6_554 ?
W1 Na2 Na1 64.700(19) 16_655 6_554 ?
W1 Na2 Na1 60.308(19) 6_554 6_554 ?
Na1 Na2 Na1 90.528(4) 11_665 6_554 ?
Na1 Na2 Na1 90.528(4) 16_655 6_554 ?
O1 Na2 Na1 86.01(5) 11_665 . ?
O1 Na2 Na1 101.78(5) 16_655 . ?
O1 Na2 Na1 128.97(5) 6_554 . ?
O1 Na2 Na1 40.22(5) . . ?
W1 Na2 Na1 60.308(19) . . ?
W1 Na2 Na1 64.700(19) 11_665 . ?
W1 Na2 Na1 124.89(2) 16_655 . ?
W1 Na2 Na1 110.53(2) 6_554 . ?
Na1 Na2 Na1 90.529(4) 11_665 . ?
Na1 Na2 Na1 90.527(4) 16_655 . ?
Na1 Na2 Na1 168.98(4) 6_554 . ?
W1 O1 Na1 121.17(11) . . ?
W1 O1 Na2 115.22(10) . . ?
Na1 O1 Na2 98.66(8) . . ?
W1 O1 Na1 110.17(10) . 3_545 ?
Na1 O1 Na1 94.32(8) . 3_545 ?
Na2 O1 Na1 115.56(9) . 3_545 ?
W1 O2 Na1 148.33(13) . 16_655 ?
W1 O2 Na1 112.40(10) . 14 ?
Na1 O2 Na1 99.25(8) 16_655 14 ?
W1 O3 Sm1 130.33(10) . 5_445 ?
W1 O3 Na1 124.71(10) . 8_454 ?
Sm1 O3 Na1 100.18(8) 5_445 8_454 ?
W1 O4 Na1 125.95(10) . 15_665 ?
W1 O4 Sm1 129.29(10) . 9_765 ?
Na1 O4 Sm1 101.78(8) 15_665 9_765 ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.287

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Eu(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986865'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium europium tetratungstate'
_chemical_formula_structural     'Na5 Eu (W O4)4'
_chemical_formula_moiety         'Na5 O16 Eu1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Eu Na5 O16 W4'
_chemical_formula_weight         1258.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4998(4)
_cell_length_b                   11.4998(4)
_cell_length_c                   11.4061(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1508.40(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    16901
_cell_measurement_theta_min      2.515
_cell_measurement_theta_max      39.996

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.541
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   0.6001
_exptl_transmission_factor_max   0.7483
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    34.712
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16901
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         39.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2337
_reflns_number_gt                2025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+1.7532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000116(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2337
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0356
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.0000 0.2500 0.1250 0.00739(4) Uani 1 4 d S T P . .
W1 W 0.59437(2) 0.06801(2) 0.63780(2) 0.00871(3) Uani 1 1 d . . . . .
Na1 Na 0.62029(10) 0.04516(10) 0.15578(11) 0.0156(2) Uani 1 1 d . . . . .
Na2 Na 0.0000 0.2500 0.6250 0.0261(6) Uani 1 4 d S T P . .
O1 O 0.52956(16) 0.89873(17) 0.27584(17) 0.0146(3) Uani 1 1 d . . . . .
O2 O 0.81991(18) 0.03458(17) 0.48167(16) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.38609(16) 0.31106(16) 0.54052(15) 0.0125(3) Uani 1 1 d . . . . .
O4 O 0.81903(15) 0.33379(17) 0.18894(15) 0.0129(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.4027(18) 4_454 ?
Eu1 O3 2.4027(18) 10_556 ?
Eu1 O3 2.4027(18) 13 ?
Eu1 O3 2.4027(18) 7_444 ?
Eu1 O4 2.4066(17) 12_656 ?
Eu1 O4 2.4066(17) 15_565 ?
Eu1 O4 2.4066(17) 6_554 ?
Eu1 O4 2.4066(17) 1_455 ?
Eu1 Na1 3.7032(11) 4_454 ?
Eu1 Na1 3.7032(11) 13 ?
Eu1 Na1 3.7032(11) 10_556 ?
Eu1 Na1 3.7032(11) 7_444 ?
W1 O2 1.7563(18) 3_545 ?
W1 O1 1.7743(18) 9_666 ?
W1 O3 1.7932(18) 6_554 ?
W1 O4 1.8068(18) 11_666 ?
W1 Na1 3.5360(12) 2_655 ?
W1 Na1 3.5482(11) 11_666 ?
W1 Na2 3.58852(13) 13_556 ?
W1 Na1 3.6511(11) 9_656 ?
W1 Na1 3.7131(12) 3_545 ?
W1 Eu1 3.81354(13) 13 ?
W1 Eu1 3.81751(16) 5_545 ?
Na1 O2 2.293(2) 2_654 ?
Na1 O4 2.358(2) 13_655 ?
Na1 O1 2.408(2) 1_545 ?
Na1 O3 2.412(2) 16_656 ?
Na1 O2 2.464(2) 4_554 ?
Na1 O1 2.523(2) 4_454 ?
Na1 W1 3.5359(12) 2_654 ?
Na1 W1 3.5483(11) 16_656 ?
Na1 Na1 3.6223(10) 4_554 ?
Na1 Na1 3.6223(10) 3_545 ?
Na1 W1 3.6511(11) 9_656 ?
Na1 Na2 3.6822(11) 5_544 ?
Na2 O1 2.450(2) 5_445 ?
Na2 O1 2.450(2) 16_656 ?
Na2 O1 2.450(2) 11_566 ?
Na2 O1 2.450(2) 2_565 ?
Na2 W1 3.58855(13) 4_454 ?
Na2 W1 3.58855(13) 13_556 ?
Na2 W1 3.58855(13) 10_557 ?
Na2 W1 3.58855(13) 7_444 ?
Na2 Na1 3.6822(11) 5_455 ?
Na2 Na1 3.6822(11) 2 ?
Na2 Na1 3.6822(11) 16_556 ?
Na2 Na1 3.6822(11) 11_666 ?
O1 W1 1.7742(18) 9_666 ?
O1 Na1 2.408(2) 1_565 ?
O1 Na2 2.450(2) 5_554 ?
O1 Na1 2.523(2) 3 ?
O2 W1 1.7563(18) 4_554 ?
O2 Na1 2.293(2) 2_655 ?
O2 Na1 2.464(2) 3_545 ?
O3 W1 1.7933(18) 6_554 ?
O3 Eu1 2.4027(18) 13 ?
O3 Na1 2.412(2) 11_666 ?
O4 W1 1.8068(18) 16_656 ?
O4 Na1 2.358(2) 13_655 ?
O4 Eu1 2.4066(17) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O3 128.13(6) 4_454 10_556 ?
O3 Eu1 O3 128.13(6) 4_454 13 ?
O3 Eu1 O3 76.42(9) 10_556 13 ?
O3 Eu1 O3 76.42(9) 4_454 7_444 ?
O3 Eu1 O3 128.13(6) 10_556 7_444 ?
O3 Eu1 O3 128.13(6) 13 7_444 ?
O3 Eu1 O4 145.75(6) 4_454 12_656 ?
O3 Eu1 O4 78.25(6) 10_556 12_656 ?
O3 Eu1 O4 74.18(6) 13 12_656 ?
O3 Eu1 O4 69.49(6) 7_444 12_656 ?
O3 Eu1 O4 69.49(6) 4_454 15_565 ?
O3 Eu1 O4 74.18(6) 10_556 15_565 ?
O3 Eu1 O4 78.25(6) 13 15_565 ?
O3 Eu1 O4 145.75(6) 7_444 15_565 ?
O4 Eu1 O4 144.72(8) 12_656 15_565 ?
O3 Eu1 O4 74.18(6) 4_454 6_554 ?
O3 Eu1 O4 145.75(6) 10_556 6_554 ?
O3 Eu1 O4 69.49(6) 13 6_554 ?
O3 Eu1 O4 78.25(6) 7_444 6_554 ?
O4 Eu1 O4 95.27(2) 12_656 6_554 ?
O4 Eu1 O4 95.27(2) 15_565 6_554 ?
O3 Eu1 O4 78.25(6) 4_454 1_455 ?
O3 Eu1 O4 69.49(6) 10_556 1_455 ?
O3 Eu1 O4 145.75(6) 13 1_455 ?
O3 Eu1 O4 74.18(6) 7_444 1_455 ?
O4 Eu1 O4 95.27(2) 12_656 1_455 ?
O4 Eu1 O4 95.27(2) 15_565 1_455 ?
O4 Eu1 O4 144.72(8) 6_554 1_455 ?
O3 Eu1 Na1 156.93(5) 4_454 4_454 ?
O3 Eu1 Na1 39.81(5) 10_556 4_454 ?
O3 Eu1 Na1 72.97(5) 13 4_454 ?
O3 Eu1 Na1 98.11(5) 7_444 4_454 ?
O4 Eu1 Na1 38.53(5) 12_656 4_454 ?
O4 Eu1 Na1 111.90(5) 15_565 4_454 ?
O4 Eu1 Na1 127.24(5) 6_554 4_454 ?
O4 Eu1 Na1 78.70(5) 1_455 4_454 ?
O3 Eu1 Na1 39.81(5) 4_454 13 ?
O3 Eu1 Na1 98.11(5) 10_556 13 ?
O3 Eu1 Na1 156.93(5) 13 13 ?
O3 Eu1 Na1 72.97(5) 7_444 13 ?
O4 Eu1 Na1 127.24(5) 12_656 13 ?
O4 Eu1 Na1 78.70(5) 15_565 13 ?
O4 Eu1 Na1 111.90(5) 6_554 13 ?
O4 Eu1 Na1 38.53(5) 1_455 13 ?
Na1 Eu1 Na1 117.12(2) 4_454 13 ?
O3 Eu1 Na1 72.97(5) 4_454 10_556 ?
O3 Eu1 Na1 156.93(5) 10_556 10_556 ?
O3 Eu1 Na1 98.11(5) 13 10_556 ?
O3 Eu1 Na1 39.81(5) 7_444 10_556 ?
O4 Eu1 Na1 78.70(5) 12_656 10_556 ?
O4 Eu1 Na1 127.24(5) 15_565 10_556 ?
O4 Eu1 Na1 38.53(5) 6_554 10_556 ?
O4 Eu1 Na1 111.90(5) 1_455 10_556 ?
Na1 Eu1 Na1 117.12(2) 4_454 10_556 ?
Na1 Eu1 Na1 95.06(4) 13 10_556 ?
O3 Eu1 Na1 98.11(5) 4_454 7_444 ?
O3 Eu1 Na1 72.97(5) 10_556 7_444 ?
O3 Eu1 Na1 39.81(5) 13 7_444 ?
O3 Eu1 Na1 156.93(5) 7_444 7_444 ?
O4 Eu1 Na1 111.90(5) 12_656 7_444 ?
O4 Eu1 Na1 38.53(5) 15_565 7_444 ?
O4 Eu1 Na1 78.70(5) 6_554 7_444 ?
O4 Eu1 Na1 127.24(5) 1_455 7_444 ?
Na1 Eu1 Na1 95.06(4) 4_454 7_444 ?
Na1 Eu1 Na1 117.12(2) 13 7_444 ?
Na1 Eu1 Na1 117.12(2) 10_556 7_444 ?
O2 W1 O1 107.19(9) 3_545 9_666 ?
O2 W1 O3 105.56(9) 3_545 6_554 ?
O1 W1 O3 106.08(8) 9_666 6_554 ?
O2 W1 O4 111.08(9) 3_545 11_666 ?
O1 W1 O4 113.76(9) 9_666 11_666 ?
O3 W1 O4 112.65(8) 6_554 11_666 ?
O2 W1 Na1 39.98(7) 3_545 2_655 ?
O1 W1 Na1 142.43(7) 9_666 2_655 ?
O3 W1 Na1 101.84(6) 6_554 2_655 ?
O4 W1 Na1 76.68(6) 11_666 2_655 ?
O2 W1 Na1 148.38(7) 3_545 11_666 ?
O1 W1 Na1 41.90(7) 9_666 11_666 ?
O3 W1 Na1 83.09(6) 6_554 11_666 ?
O4 W1 Na1 92.36(7) 11_666 11_666 ?
Na1 W1 Na1 169.00(3) 2_655 11_666 ?
O2 W1 Na2 76.87(7) 3_545 13_556 ?
O1 W1 Na2 38.07(6) 9_666 13_556 ?
O3 W1 Na2 92.99(6) 6_554 13_556 ?
O4 W1 Na2 148.60(6) 11_666 13_556 ?
Na1 W1 Na2 116.846(19) 2_655 13_556 ?
Na1 W1 Na2 72.29(2) 11_666 13_556 ?
O2 W1 Na1 98.46(7) 3_545 9_656 ?
O1 W1 Na1 34.48(6) 9_666 9_656 ?
O3 W1 Na1 139.48(7) 6_554 9_656 ?
O4 W1 Na1 87.47(6) 11_666 9_656 ?
Na1 W1 Na1 117.31(2) 2_655 9_656 ?
Na1 W1 Na1 60.40(3) 11_666 9_656 ?
Na2 W1 Na1 61.135(18) 13_556 9_656 ?
O2 W1 Na1 99.84(7) 3_545 3_545 ?
O1 W1 Na1 143.37(7) 9_666 3_545 ?
O3 W1 Na1 89.49(6) 6_554 3_545 ?
O4 W1 Na1 31.09(6) 11_666 3_545 ?
Na1 W1 Na1 59.899(10) 2_655 3_545 ?
Na1 W1 Na1 110.75(2) 11_666 3_545 ?
Na2 W1 Na1 176.321(18) 13_556 3_545 ?
Na1 W1 Na1 118.20(3) 9_656 3_545 ?
O2 W1 Eu1 134.26(7) 3_545 13 ?
O1 W1 Eu1 95.13(6) 9_666 13 ?
O3 W1 Eu1 28.80(6) 6_554 13 ?
O4 W1 Eu1 94.51(6) 11_666 13 ?
Na1 W1 Eu1 120.78(2) 2_655 13 ?
Na1 W1 Eu1 60.274(18) 11_666 13 ?
Na2 W1 Eu1 100.748(4) 13_556 13 ?
Na1 W1 Eu1 120.67(2) 9_656 13 ?
Na1 W1 Eu1 82.715(17) 3_545 13 ?
O2 W1 Eu1 105.10(7) 3_545 5_545 ?
O1 W1 Eu1 89.96(6) 9_666 5_545 ?
O3 W1 Eu1 139.01(6) 6_554 5_545 ?
O4 W1 Eu1 29.16(6) 11_666 5_545 ?
Na1 W1 Eu1 85.034(18) 2_655 5_545 ?
Na1 W1 Eu1 84.867(19) 11_666 5_545 ?
Na2 W1 Eu1 120.103(3) 13_556 5_545 ?
Na1 W1 Eu1 59.400(18) 9_656 5_545 ?
Na1 W1 Eu1 58.893(18) 3_545 5_545 ?
Eu1 W1 Eu1 114.503(3) 13 5_545 ?
O2 Na1 O4 142.91(8) 2_654 13_655 ?
O2 Na1 O1 110.04(8) 2_654 1_545 ?
O4 Na1 O1 96.54(8) 13_655 1_545 ?
O2 Na1 O3 130.74(9) 2_654 16_656 ?
O4 Na1 O3 79.00(7) 13_655 16_656 ?
O1 Na1 O3 77.54(7) 1_545 16_656 ?
O2 Na1 O2 81.92(6) 2_654 4_554 ?
O4 Na1 O2 79.99(7) 13_655 4_554 ?
O1 Na1 O2 75.93(7) 1_545 4_554 ?
O3 Na1 O2 143.77(8) 16_656 4_554 ?
O2 Na1 O1 76.81(7) 2_654 4_454 ?
O4 Na1 O1 86.06(7) 13_655 4_454 ?
O1 Na1 O1 161.58(8) 1_545 4_454 ?
O3 Na1 O1 85.12(7) 16_656 4_454 ?
O2 Na1 O1 122.42(8) 4_554 4_454 ?
O2 Na1 W1 61.59(6) 2_654 2_654 ?
O4 Na1 W1 89.21(6) 13_655 2_654 ?
O1 Na1 W1 100.23(6) 1_545 2_654 ?
O3 Na1 W1 167.60(6) 16_656 2_654 ?
O2 Na1 W1 27.26(4) 4_554 2_654 ?
O1 Na1 W1 98.03(5) 4_454 2_654 ?
O2 Na1 W1 101.92(6) 2_654 16_656 ?
O4 Na1 W1 58.24(5) 13_655 16_656 ?
O1 Na1 W1 147.61(6) 1_545 16_656 ?
O3 Na1 W1 77.76(6) 16_656 16_656 ?
O2 Na1 W1 114.63(6) 4_554 16_656 ?
O1 Na1 W1 28.01(4) 4_454 16_656 ?
W1 Na1 W1 99.39(3) 2_654 16_656 ?
O2 Na1 Na1 42.19(5) 2_654 4_554 ?
O4 Na1 Na1 105.57(6) 13_655 4_554 ?
O1 Na1 Na1 151.15(6) 1_545 4_554 ?
O3 Na1 Na1 124.30(7) 16_656 4_554 ?
O2 Na1 Na1 89.71(5) 4_554 4_554 ?
O1 Na1 Na1 41.51(5) 4_454 4_554 ?
W1 Na1 Na1 62.48(2) 2_654 4_554 ?
W1 Na1 Na1 61.21(3) 16_656 4_554 ?
O2 Na1 Na1 112.29(7) 2_654 3_545 ?
O4 Na1 Na1 69.95(5) 13_655 3_545 ?
O1 Na1 Na1 43.98(6) 1_545 3_545 ?
O3 Na1 Na1 105.83(6) 16_656 3_545 ?
O2 Na1 Na1 38.68(5) 4_554 3_545 ?
O1 Na1 Na1 150.59(6) 4_454 3_545 ?
W1 Na1 Na1 65.94(3) 2_654 3_545 ?
W1 Na1 Na1 126.51(3) 16_656 3_545 ?
Na1 Na1 Na1 128.30(3) 4_554 3_545 ?
O2 Na1 W1 128.22(6) 2_654 9_656 ?
O4 Na1 W1 85.77(6) 13_655 9_656 ?
O1 Na1 W1 24.66(5) 1_545 9_656 ?
O3 Na1 W1 53.57(5) 16_656 9_656 ?
O2 Na1 W1 95.77(6) 4_554 9_656 ?
O1 Na1 W1 138.69(6) 4_454 9_656 ?
W1 Na1 W1 122.25(3) 2_654 9_656 ?
W1 Na1 W1 124.84(3) 16_656 9_656 ?
Na1 Na1 W1 168.15(3) 4_554 9_656 ?
Na1 Na1 W1 58.40(3) 3_545 9_656 ?
O2 Na1 Na2 70.21(6) 2_654 5_544 ?
O4 Na1 Na2 136.63(6) 13_655 5_544 ?
O1 Na1 Na2 41.14(5) 1_545 5_544 ?
O3 Na1 Na2 95.68(6) 16_656 5_544 ?
O2 Na1 Na2 80.01(6) 4_554 5_544 ?
O1 Na1 Na2 136.81(6) 4_454 5_544 ?
W1 Na1 Na2 90.22(3) 2_654 5_544 ?
W1 Na1 Na2 162.88(4) 16_656 5_544 ?
Na1 Na1 Na2 112.39(3) 4_554 5_544 ?
Na1 Na1 Na2 70.37(4) 3_545 5_544 ?
W1 Na1 Na2 58.594(17) 9_656 5_544 ?
O1 Na2 O1 119.55(5) 5_445 16_656 ?
O1 Na2 O1 119.55(5) 5_445 11_566 ?
O1 Na2 O1 90.77(9) 16_656 11_566 ?
O1 Na2 O1 90.77(9) 5_445 2_565 ?
O1 Na2 O1 119.55(5) 16_656 2_565 ?
O1 Na2 O1 119.55(5) 11_566 2_565 ?
O1 Na2 W1 145.24(4) 5_445 4_454 ?
O1 Na2 W1 26.53(4) 16_656 4_454 ?
O1 Na2 W1 80.54(4) 11_566 4_454 ?
O1 Na2 W1 103.73(4) 2_565 4_454 ?
O1 Na2 W1 26.53(4) 5_445 13_556 ?
O1 Na2 W1 103.73(4) 16_656 13_556 ?
O1 Na2 W1 145.24(4) 11_566 13_556 ?
O1 Na2 W1 80.54(4) 2_565 13_556 ?
W1 Na2 W1 124.639(2) 4_454 13_556 ?
O1 Na2 W1 80.54(4) 5_445 10_557 ?
O1 Na2 W1 145.24(4) 16_656 10_557 ?
O1 Na2 W1 103.73(4) 11_566 10_557 ?
O1 Na2 W1 26.53(4) 2_565 10_557 ?
W1 Na2 W1 124.639(2) 4_454 10_557 ?
W1 Na2 W1 82.137(4) 13_556 10_557 ?
O1 Na2 W1 103.73(4) 5_445 7_444 ?
O1 Na2 W1 80.54(4) 16_656 7_444 ?
O1 Na2 W1 26.53(4) 11_566 7_444 ?
O1 Na2 W1 145.24(4) 2_565 7_444 ?
W1 Na2 W1 82.137(4) 4_454 7_444 ?
W1 Na2 W1 124.639(2) 13_556 7_444 ?
W1 Na2 W1 124.639(2) 10_557 7_444 ?
O1 Na2 Na1 40.29(5) 5_445 5_455 ?
O1 Na2 Na1 101.61(5) 16_656 5_455 ?
O1 Na2 Na1 86.14(5) 11_566 5_455 ?
O1 Na2 Na1 128.96(5) 2_565 5_455 ?
W1 Na2 Na1 124.73(2) 4_454 5_455 ?
W1 Na2 Na1 60.271(18) 13_556 5_455 ?
W1 Na2 Na1 110.62(2) 10_557 5_455 ?
W1 Na2 Na1 64.787(18) 7_444 5_455 ?
O1 Na2 Na1 128.96(5) 5_445 2 ?
O1 Na2 Na1 86.14(5) 16_656 2 ?
O1 Na2 Na1 101.61(5) 11_566 2 ?
O1 Na2 Na1 40.29(5) 2_565 2 ?
W1 Na2 Na1 64.787(18) 4_454 2 ?
W1 Na2 Na1 110.62(2) 13_556 2 ?
W1 Na2 Na1 60.271(18) 10_557 2 ?
W1 Na2 Na1 124.73(2) 7_444 2 ?
Na1 Na2 Na1 169.06(4) 5_455 2 ?
O1 Na2 Na1 86.14(5) 5_445 16_556 ?
O1 Na2 Na1 40.29(5) 16_656 16_556 ?
O1 Na2 Na1 128.96(5) 11_566 16_556 ?
O1 Na2 Na1 101.61(5) 2_565 16_556 ?
W1 Na2 Na1 60.271(18) 4_454 16_556 ?
W1 Na2 Na1 64.787(18) 13_556 16_556 ?
W1 Na2 Na1 124.73(2) 10_557 16_556 ?
W1 Na2 Na1 110.62(2) 7_444 16_556 ?
Na1 Na2 Na1 90.521(4) 5_455 16_556 ?
Na1 Na2 Na1 90.521(4) 2 16_556 ?
O1 Na2 Na1 101.61(5) 5_445 11_666 ?
O1 Na2 Na1 128.96(5) 16_656 11_666 ?
O1 Na2 Na1 40.29(5) 11_566 11_666 ?
O1 Na2 Na1 86.14(5) 2_565 11_666 ?
W1 Na2 Na1 110.62(2) 4_454 11_666 ?
W1 Na2 Na1 124.73(2) 13_556 11_666 ?
W1 Na2 Na1 64.787(18) 10_557 11_666 ?
W1 Na2 Na1 60.271(18) 7_444 11_666 ?
Na1 Na2 Na1 90.521(4) 5_455 11_666 ?
Na1 Na2 Na1 90.521(4) 2 11_666 ?
Na1 Na2 Na1 169.06(4) 16_556 11_666 ?
W1 O1 Na1 120.86(10) 9_666 1_565 ?
W1 O1 Na2 115.40(9) 9_666 5_554 ?
Na1 O1 Na2 98.57(7) 1_565 5_554 ?
W1 O1 Na1 110.09(9) 9_666 3 ?
Na1 O1 Na1 94.51(8) 1_565 3 ?
Na2 O1 Na1 115.65(8) 5_554 3 ?
W1 O2 Na1 148.07(12) 4_554 2_655 ?
W1 O2 Na1 112.76(9) 4_554 3_545 ?
Na1 O2 Na1 99.13(7) 2_655 3_545 ?
W1 O3 Eu1 130.13(9) 6_554 13 ?
W1 O3 Na1 124.59(9) 6_554 11_666 ?
Eu1 O3 Na1 100.56(7) 13 11_666 ?
W1 O4 Na1 125.61(9) 16_656 13_655 ?
W1 O4 Eu1 129.38(9) 16_656 1_655 ?
Na1 O4 Eu1 102.01(7) 13_655 1_655 ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.304

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Gd(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986868'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium gadolinium tetratungstate'
_chemical_formula_structural     'Na5 Gd (W O4)4'
_chemical_formula_moiety         'Na5 O16 Gd1 W4'
_chemical_formula_sum            'Gd Na5 O16 W4'
_chemical_formula_weight         1263.60
_chemical_name_structure_type    Na5Lu(WO4)4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4796(4)
_cell_length_b                   11.4796(4)
_cell_length_c                   11.3779(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1499.39(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23034
_cell_measurement_theta_min      2.520
_cell_measurement_theta_max      40.496

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.598
_exptl_crystal_F_000             2172
_exptl_transmission_factor_min   0.5701
_exptl_transmission_factor_max   0.7492
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    35.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23034
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         40.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2397
_reflns_number_gt                2116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+6.0365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2397
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.0000 0.2500 0.1250 0.00697(4) Uani 1 4 d S T P . .
W1 W 0.59393(2) 0.06776(2) 0.63706(2) 0.00857(3) Uani 1 1 d . . . . .
Na1 Na 0.61993(11) 0.04476(11) 0.15527(11) 0.0144(2) Uani 1 1 d . . . . .
Na2 Na 0.0000 0.2500 0.6250 0.0235(5) Uani 1 4 d S T P . .
O1 O 0.53010(18) 0.89897(18) 0.27614(18) 0.0147(3) Uani 1 1 d . . . . .
O2 O 0.8197(2) 0.03493(19) 0.48123(17) 0.0167(4) Uani 1 1 d . . . . .
O3 O 0.38597(18) 0.31149(17) 0.53968(17) 0.0128(3) Uani 1 1 d . . . . .
O4 O 0.82001(17) 0.33322(18) 0.18949(16) 0.0126(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.3917(19) 12_656 ?
Gd1 O4 2.3917(19) 15_565 ?
Gd1 O4 2.3917(19) 6_554 ?
Gd1 O4 2.3917(19) 1_455 ?
Gd1 O3 2.3922(19) 4_454 ?
Gd1 O3 2.3922(19) 10_556 ?
Gd1 O3 2.3922(19) 13 ?
Gd1 O3 2.3922(19) 7_444 ?
Gd1 Na1 3.7009(12) 4_454 ?
Gd1 Na1 3.7009(12) 13 ?
Gd1 Na1 3.7009(12) 10_556 ?
Gd1 Na1 3.7009(12) 7_444 ?
W1 O2 1.756(2) 3_545 ?
W1 O1 1.774(2) 9_666 ?
W1 O3 1.7895(19) 6_554 ?
W1 O4 1.8096(19) 11_666 ?
W1 Na1 3.5357(12) 2_655 ?
W1 Na1 3.5410(12) 11_666 ?
W1 Na2 3.58732(13) 13_556 ?
W1 Na1 3.6440(12) 9_656 ?
W1 Na1 3.7075(13) 3_545 ?
W1 Na1 3.7279(13) 16_656 ?
Na1 O2 2.289(2) 2_654 ?
Na1 O4 2.357(2) 13_655 ?
Na1 O1 2.399(2) 1_545 ?
Na1 O3 2.414(2) 16_656 ?
Na1 O2 2.462(3) 4_554 ?
Na1 O1 2.512(2) 4_454 ?
Na1 W1 3.5357(12) 2_654 ?
Na1 W1 3.5409(12) 16_656 ?
Na1 Na1 3.6164(11) 4_554 ?
Na1 Na1 3.6164(11) 3_545 ?
Na1 W1 3.6441(12) 9_656 ?
Na1 Na2 3.6693(12) 5_544 ?
Na2 O1 2.450(2) 5_445 ?
Na2 O1 2.450(2) 16_656 ?
Na2 O1 2.450(2) 11_566 ?
Na2 O1 2.450(2) 2_565 ?
Na2 W1 3.58737(13) 4_454 ?
Na2 W1 3.58737(12) 13_556 ?
Na2 W1 3.58737(12) 10_557 ?
Na2 W1 3.58737(13) 7_444 ?
Na2 Na1 3.6693(12) 5_455 ?
Na2 Na1 3.6693(12) 2 ?
Na2 Na1 3.6693(12) 16_556 ?
Na2 Na1 3.6693(12) 11_666 ?
O1 W1 1.774(2) 9_666 ?
O1 Na1 2.399(2) 1_565 ?
O1 Na2 2.450(2) 5_554 ?
O1 Na1 2.512(2) 3 ?
O2 W1 1.756(2) 4_554 ?
O2 Na1 2.289(2) 2_655 ?
O2 Na1 2.462(3) 3_545 ?
O3 W1 1.7895(19) 6_554 ?
O3 Gd1 2.3922(19) 13 ?
O3 Na1 2.414(2) 11_666 ?
O4 W1 1.8096(19) 16_656 ?
O4 Na1 2.357(2) 13_655 ?
O4 Gd1 2.3917(19) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O4 144.27(9) 12_656 15_565 ?
O4 Gd1 O4 95.40(3) 12_656 6_554 ?
O4 Gd1 O4 95.40(3) 15_565 6_554 ?
O4 Gd1 O4 95.40(3) 12_656 1_455 ?
O4 Gd1 O4 95.40(3) 15_565 1_455 ?
O4 Gd1 O4 144.27(9) 6_554 1_455 ?
O4 Gd1 O3 146.19(7) 12_656 4_454 ?
O4 Gd1 O3 69.50(7) 15_565 4_454 ?
O4 Gd1 O3 73.94(7) 6_554 4_454 ?
O4 Gd1 O3 78.23(7) 1_455 4_454 ?
O4 Gd1 O3 78.23(7) 12_656 10_556 ?
O4 Gd1 O3 73.94(7) 15_565 10_556 ?
O4 Gd1 O3 146.19(7) 6_554 10_556 ?
O4 Gd1 O3 69.50(7) 1_455 10_556 ?
O3 Gd1 O3 127.84(6) 4_454 10_556 ?
O4 Gd1 O3 73.94(7) 12_656 13 ?
O4 Gd1 O3 78.23(7) 15_565 13 ?
O4 Gd1 O3 69.50(7) 6_554 13 ?
O4 Gd1 O3 146.19(7) 1_455 13 ?
O3 Gd1 O3 127.84(6) 4_454 13 ?
O3 Gd1 O3 76.88(10) 10_556 13 ?
O4 Gd1 O3 69.50(7) 12_656 7_444 ?
O4 Gd1 O3 146.19(7) 15_565 7_444 ?
O4 Gd1 O3 78.23(7) 6_554 7_444 ?
O4 Gd1 O3 73.94(7) 1_455 7_444 ?
O3 Gd1 O3 76.88(10) 4_454 7_444 ?
O3 Gd1 O3 127.84(6) 10_556 7_444 ?
O3 Gd1 O3 127.84(6) 13 7_444 ?
O4 Gd1 Na1 38.47(5) 12_656 4_454 ?
O4 Gd1 Na1 111.62(5) 15_565 4_454 ?
O4 Gd1 Na1 127.49(5) 6_554 4_454 ?
O4 Gd1 Na1 78.81(5) 1_455 4_454 ?
O3 Gd1 Na1 157.00(5) 4_454 4_454 ?
O3 Gd1 Na1 39.85(5) 10_556 4_454 ?
O3 Gd1 Na1 73.11(5) 13 4_454 ?
O3 Gd1 Na1 97.92(5) 7_444 4_454 ?
O4 Gd1 Na1 127.49(5) 12_656 13 ?
O4 Gd1 Na1 78.81(5) 15_565 13 ?
O4 Gd1 Na1 111.62(5) 6_554 13 ?
O4 Gd1 Na1 38.47(5) 1_455 13 ?
O3 Gd1 Na1 39.85(5) 4_454 13 ?
O3 Gd1 Na1 97.92(5) 10_556 13 ?
O3 Gd1 Na1 157.00(5) 13 13 ?
O3 Gd1 Na1 73.11(5) 7_444 13 ?
Na1 Gd1 Na1 117.15(2) 4_454 13 ?
O4 Gd1 Na1 78.81(5) 12_656 10_556 ?
O4 Gd1 Na1 127.49(5) 15_565 10_556 ?
O4 Gd1 Na1 38.47(5) 6_554 10_556 ?
O4 Gd1 Na1 111.62(5) 1_455 10_556 ?
O3 Gd1 Na1 73.11(5) 4_454 10_556 ?
O3 Gd1 Na1 157.00(5) 10_556 10_556 ?
O3 Gd1 Na1 97.92(5) 13 10_556 ?
O3 Gd1 Na1 39.85(5) 7_444 10_556 ?
Na1 Gd1 Na1 117.15(2) 4_454 10_556 ?
Na1 Gd1 Na1 95.01(4) 13 10_556 ?
O4 Gd1 Na1 111.62(5) 12_656 7_444 ?
O4 Gd1 Na1 38.47(5) 15_565 7_444 ?
O4 Gd1 Na1 78.81(5) 6_554 7_444 ?
O4 Gd1 Na1 127.49(5) 1_455 7_444 ?
O3 Gd1 Na1 97.92(5) 4_454 7_444 ?
O3 Gd1 Na1 73.11(5) 10_556 7_444 ?
O3 Gd1 Na1 39.85(5) 13 7_444 ?
O3 Gd1 Na1 157.00(5) 7_444 7_444 ?
Na1 Gd1 Na1 95.01(4) 4_454 7_444 ?
Na1 Gd1 Na1 117.15(2) 13 7_444 ?
Na1 Gd1 Na1 117.15(2) 10_556 7_444 ?
O2 W1 O1 107.05(10) 3_545 9_666 ?
O2 W1 O3 105.43(10) 3_545 6_554 ?
O1 W1 O3 106.34(9) 9_666 6_554 ?
O2 W1 O4 111.00(10) 3_545 11_666 ?
O1 W1 O4 113.67(9) 9_666 11_666 ?
O3 W1 O4 112.81(9) 6_554 11_666 ?
O2 W1 Na1 39.91(8) 3_545 2_655 ?
O1 W1 Na1 142.32(7) 9_666 2_655 ?
O3 W1 Na1 101.51(7) 6_554 2_655 ?
O4 W1 Na1 76.82(7) 11_666 2_655 ?
O2 W1 Na1 148.07(7) 3_545 11_666 ?
O1 W1 Na1 41.75(7) 9_666 11_666 ?
O3 W1 Na1 83.36(7) 6_554 11_666 ?
O4 W1 Na1 92.59(7) 11_666 11_666 ?
Na1 W1 Na1 169.37(3) 2_655 11_666 ?
O2 W1 Na2 76.72(7) 3_545 13_556 ?
O1 W1 Na2 38.11(7) 9_666 13_556 ?
O3 W1 Na2 93.11(6) 6_554 13_556 ?
O4 W1 Na2 148.48(6) 11_666 13_556 ?
Na1 W1 Na2 116.62(2) 2_655 13_556 ?
Na1 W1 Na2 72.14(2) 11_666 13_556 ?
O2 W1 Na1 98.18(7) 3_545 9_656 ?
O1 W1 Na1 34.39(7) 9_666 9_656 ?
O3 W1 Na1 139.72(7) 6_554 9_656 ?
O4 W1 Na1 87.51(6) 11_666 9_656 ?
Na1 W1 Na1 117.28(3) 2_655 9_656 ?
Na1 W1 Na1 60.42(3) 11_666 9_656 ?
Na2 W1 Na1 60.978(19) 13_556 9_656 ?
O2 W1 Na1 99.72(8) 3_545 3_545 ?
O1 W1 Na1 143.54(7) 9_666 3_545 ?
O3 W1 Na1 89.41(7) 6_554 3_545 ?
O4 W1 Na1 31.32(6) 11_666 3_545 ?
Na1 W1 Na1 59.849(10) 2_655 3_545 ?
Na1 W1 Na1 111.18(2) 11_666 3_545 ?
Na2 W1 Na1 176.079(19) 13_556 3_545 ?
Na1 W1 Na1 118.45(3) 9_656 3_545 ?
O2 W1 Na1 78.21(8) 3_545 16_656 ?
O1 W1 Na1 98.43(7) 9_666 16_656 ?
O3 W1 Na1 32.33(6) 6_554 16_656 ?
O4 W1 Na1 140.74(6) 11_666 16_656 ?
Na1 W1 Na1 91.67(4) 2_655 16_656 ?
Na1 W1 Na1 97.29(3) 11_666 16_656 ?
Na2 W1 Na1 69.993(19) 13_556 16_656 ?
Na1 W1 Na1 130.13(2) 9_656 16_656 ?
Na1 W1 Na1 111.10(2) 3_545 16_656 ?
O2 Na1 O4 142.85(9) 2_654 13_655 ?
O2 Na1 O1 110.32(9) 2_654 1_545 ?
O4 Na1 O1 96.36(8) 13_655 1_545 ?
O2 Na1 O3 131.25(9) 2_654 16_656 ?
O4 Na1 O3 78.47(7) 13_655 16_656 ?
O1 Na1 O3 77.47(8) 1_545 16_656 ?
O2 Na1 O2 81.80(6) 2_654 4_554 ?
O4 Na1 O2 80.15(8) 13_655 4_554 ?
O1 Na1 O2 75.95(8) 1_545 4_554 ?
O3 Na1 O2 143.54(9) 16_656 4_554 ?
O2 Na1 O1 76.92(8) 2_654 4_454 ?
O4 Na1 O1 85.63(8) 13_655 4_454 ?
O1 Na1 O1 161.90(8) 1_545 4_454 ?
O3 Na1 O1 85.36(8) 16_656 4_454 ?
O2 Na1 O1 122.02(8) 4_554 4_454 ?
O2 Na1 W1 61.43(6) 2_654 2_654 ?
O4 Na1 W1 89.38(6) 13_655 2_654 ?
O1 Na1 W1 100.26(6) 1_545 2_654 ?
O3 Na1 W1 167.23(7) 16_656 2_654 ?
O2 Na1 W1 27.23(5) 4_554 2_654 ?
O1 Na1 W1 97.75(6) 4_454 2_654 ?
O2 Na1 W1 102.05(7) 2_654 16_656 ?
O4 Na1 W1 57.76(6) 13_655 16_656 ?
O1 Na1 W1 147.29(7) 1_545 16_656 ?
O3 Na1 W1 77.81(6) 16_656 16_656 ?
O2 Na1 W1 114.19(7) 4_554 16_656 ?
O1 Na1 W1 28.06(5) 4_454 16_656 ?
W1 Na1 W1 99.13(3) 2_654 16_656 ?
O2 Na1 Na1 42.24(6) 2_654 4_554 ?
O4 Na1 Na1 105.43(7) 13_655 4_554 ?
O1 Na1 Na1 151.44(7) 1_545 4_554 ?
O3 Na1 Na1 124.44(7) 16_656 4_554 ?
O2 Na1 Na1 89.63(6) 4_554 4_554 ?
O1 Na1 Na1 41.38(6) 4_454 4_554 ?
W1 Na1 Na1 62.43(2) 2_654 4_554 ?
W1 Na1 Na1 61.20(3) 16_656 4_554 ?
O2 Na1 Na1 112.12(7) 2_654 3_545 ?
O4 Na1 Na1 70.20(5) 13_655 3_545 ?
O1 Na1 Na1 43.81(6) 1_545 3_545 ?
O3 Na1 Na1 105.68(6) 16_656 3_545 ?
O2 Na1 Na1 38.68(5) 4_554 3_545 ?
O1 Na1 Na1 150.25(7) 4_454 3_545 ?
W1 Na1 Na1 65.91(3) 2_654 3_545 ?
W1 Na1 Na1 126.19(3) 16_656 3_545 ?
Na1 Na1 Na1 128.22(3) 4_554 3_545 ?
O2 Na1 W1 128.57(7) 2_654 9_656 ?
O4 Na1 W1 85.51(6) 13_655 9_656 ?
O1 Na1 W1 24.69(5) 1_545 9_656 ?
O3 Na1 W1 53.43(5) 16_656 9_656 ?
O2 Na1 W1 95.83(6) 4_554 9_656 ?
O1 Na1 W1 138.79(6) 4_454 9_656 ?
W1 Na1 W1 122.30(4) 2_654 9_656 ?
W1 Na1 W1 124.62(3) 16_656 9_656 ?
Na1 Na1 W1 168.50(4) 4_554 9_656 ?
Na1 Na1 W1 58.38(3) 3_545 9_656 ?
O2 Na1 Na2 70.36(6) 2_654 5_544 ?
O4 Na1 Na2 136.72(7) 13_655 5_544 ?
O1 Na1 Na2 41.34(5) 1_545 5_544 ?
O3 Na1 Na2 95.78(6) 16_656 5_544 ?
O2 Na1 Na2 80.19(6) 4_554 5_544 ?
O1 Na1 Na2 137.13(7) 4_454 5_544 ?
W1 Na1 Na2 90.35(3) 2_654 5_544 ?
W1 Na1 Na2 163.23(4) 16_656 5_544 ?
Na1 Na1 Na2 112.59(3) 4_554 5_544 ?
Na1 Na1 Na2 70.34(4) 3_545 5_544 ?
W1 Na1 Na2 58.748(18) 9_656 5_544 ?
O1 Na2 O1 119.52(5) 5_445 16_656 ?
O1 Na2 O1 119.52(6) 5_445 11_566 ?
O1 Na2 O1 90.83(10) 16_656 11_566 ?
O1 Na2 O1 90.83(10) 5_445 2_565 ?
O1 Na2 O1 119.52(6) 16_656 2_565 ?
O1 Na2 O1 119.52(5) 11_566 2_565 ?
O1 Na2 W1 145.27(5) 5_445 4_454 ?
O1 Na2 W1 26.56(5) 16_656 4_454 ?
O1 Na2 W1 80.50(5) 11_566 4_454 ?
O1 Na2 W1 103.75(5) 2_565 4_454 ?
O1 Na2 W1 26.56(5) 5_445 13_556 ?
O1 Na2 W1 103.75(5) 16_656 13_556 ?
O1 Na2 W1 145.27(5) 11_566 13_556 ?
O1 Na2 W1 80.50(5) 2_565 13_556 ?
W1 Na2 W1 124.719(3) 4_454 13_556 ?
O1 Na2 W1 80.50(5) 5_445 10_557 ?
O1 Na2 W1 145.27(5) 16_656 10_557 ?
O1 Na2 W1 103.75(5) 11_566 10_557 ?
O1 Na2 W1 26.56(5) 2_565 10_557 ?
W1 Na2 W1 124.719(2) 4_454 10_557 ?
W1 Na2 W1 82.005(4) 13_556 10_557 ?
O1 Na2 W1 103.75(5) 5_445 7_444 ?
O1 Na2 W1 80.50(5) 16_656 7_444 ?
O1 Na2 W1 26.56(5) 11_566 7_444 ?
O1 Na2 W1 145.27(5) 2_565 7_444 ?
W1 Na2 W1 82.005(4) 4_454 7_444 ?
W1 Na2 W1 124.719(2) 13_556 7_444 ?
W1 Na2 W1 124.719(2) 10_557 7_444 ?
O1 Na2 Na1 40.31(5) 5_445 5_455 ?
O1 Na2 Na1 101.40(5) 16_656 5_455 ?
O1 Na2 Na1 86.22(5) 11_566 5_455 ?
O1 Na2 Na1 129.11(5) 2_565 5_455 ?
W1 Na2 Na1 124.53(2) 4_454 5_455 ?
W1 Na2 Na1 60.274(18) 13_556 5_455 ?
W1 Na2 Na1 110.74(2) 10_557 5_455 ?
W1 Na2 Na1 64.838(19) 7_444 5_455 ?
O1 Na2 Na1 129.11(5) 5_445 2 ?
O1 Na2 Na1 86.22(5) 16_656 2 ?
O1 Na2 Na1 101.40(5) 11_566 2 ?
O1 Na2 Na1 40.31(5) 2_565 2 ?
W1 Na2 Na1 64.838(19) 4_454 2 ?
W1 Na2 Na1 110.74(2) 13_556 2 ?
W1 Na2 Na1 60.274(18) 10_557 2 ?
W1 Na2 Na1 124.53(2) 7_444 2 ?
Na1 Na2 Na1 169.23(4) 5_455 2 ?
O1 Na2 Na1 86.22(5) 5_445 16_556 ?
O1 Na2 Na1 40.31(5) 16_656 16_556 ?
O1 Na2 Na1 129.11(5) 11_566 16_556 ?
O1 Na2 Na1 101.40(5) 2_565 16_556 ?
W1 Na2 Na1 60.274(18) 4_454 16_556 ?
W1 Na2 Na1 64.838(18) 13_556 16_556 ?
W1 Na2 Na1 124.53(2) 10_557 16_556 ?
W1 Na2 Na1 110.74(2) 7_444 16_556 ?
Na1 Na2 Na1 90.505(4) 5_455 16_556 ?
Na1 Na2 Na1 90.505(4) 2 16_556 ?
O1 Na2 Na1 101.40(5) 5_445 11_666 ?
O1 Na2 Na1 129.11(5) 16_656 11_666 ?
O1 Na2 Na1 40.31(5) 11_566 11_666 ?
O1 Na2 Na1 86.22(5) 2_565 11_666 ?
W1 Na2 Na1 110.74(2) 4_454 11_666 ?
W1 Na2 Na1 124.53(2) 13_556 11_666 ?
W1 Na2 Na1 64.838(18) 10_557 11_666 ?
W1 Na2 Na1 60.274(18) 7_444 11_666 ?
Na1 Na2 Na1 90.505(4) 5_455 11_666 ?
Na1 Na2 Na1 90.505(4) 2 11_666 ?
Na1 Na2 Na1 169.23(4) 16_556 11_666 ?
W1 O1 Na1 120.92(11) 9_666 1_565 ?
W1 O1 Na2 115.33(10) 9_666 5_554 ?
Na1 O1 Na2 98.35(8) 1_565 5_554 ?
W1 O1 Na1 110.20(10) 9_666 3 ?
Na1 O1 Na1 94.81(9) 1_565 3 ?
Na2 O1 Na1 115.51(9) 5_554 3 ?
W1 O2 Na1 148.03(13) 4_554 2_655 ?
W1 O2 Na1 112.86(10) 4_554 3_545 ?
Na1 O2 Na1 99.08(8) 2_655 3_545 ?
W1 O3 Gd1 130.01(10) 6_554 13 ?
W1 O3 Na1 124.31(10) 6_554 11_666 ?
Gd1 O3 Na1 100.72(8) 13 11_666 ?
W1 O4 Na1 125.16(10) 16_656 13_655 ?
W1 O4 Gd1 129.38(9) 16_656 1_655 ?
Na1 O4 Gd1 102.39(8) 13_655 1_655 ?

_refine_diff_density_max         2.049
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.370

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Tm(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986863'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium thulium tetratungstate'
_chemical_formula_structural     'Na5 Tm (W O4)4'
_chemical_formula_moiety         'Na5 O16 Tm1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Na5 O16 Tm W4'
_chemical_formula_weight         1275.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.3999(6)
_cell_length_b                   11.3999(6)
_cell_length_c                   11.2985(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1468.33(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    18502
_cell_measurement_theta_min      2.538
_cell_measurement_theta_max      39.496

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.769
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   0.5591
_exptl_transmission_factor_max   0.7506
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    37.430
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18502
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         39.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2215
_reflns_number_gt                1940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.6293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000160(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2215
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.0000 0.2500 0.1250 0.00741(4) Uani 1 4 d S T P . .
W1 W 0.09224(2) 0.56713(2) 0.13416(2) 0.00854(3) Uani 1 1 d . . . . .
Na1 Na 0.38135(12) 0.45599(11) 0.15323(12) 0.0137(2) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.7500 0.1250 0.0237(6) Uani 1 4 d S T P . .
O1 O 0.4688(2) 0.6018(2) 0.27657(19) 0.0143(4) Uani 1 1 d . . . . .
O2 O 0.2146(2) 0.5690(2) 0.22807(19) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.1128(2) 0.68878(19) 0.03604(17) 0.0121(3) Uani 1 1 d . . . . .
O4 O 0.0812(2) 0.42752(19) 0.05866(18) 0.0127(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O3 2.335(2) 3 ?
Tm1 O3 2.335(2) 9_565 ?
Tm1 O3 2.335(2) 14_545 ?
Tm1 O3 2.335(2) 8_344 ?
Tm1 O4 2.348(2) 6_454 ?
Tm1 O4 2.348(2) 15 ?
Tm1 O4 2.348(2) 12_666 ?
Tm1 O4 2.348(2) . ?
Tm1 Na1 3.6909(13) 7_444 ?
Tm1 Na1 3.6909(13) 10_556 ?
Tm1 Na1 3.6909(13) 4_454 ?
Tm1 Na1 3.6909(13) 13 ?
W1 O2 1.753(2) . ?
W1 O1 1.776(2) 10_556 ?
W1 O3 1.791(2) . ?
W1 O4 1.810(2) . ?
W1 Na1 3.5033(13) 12_666 ?
W1 Na1 3.5375(13) . ?
W1 Na2 3.58554(18) 13_565 ?
W1 Na1 3.6271(13) 10_556 ?
W1 Na1 3.6891(14) 4_454 ?
W1 Na1 3.6980(14) 15_565 ?
Na1 O2 2.289(2) 4_454 ?
Na1 O4 2.358(2) 3 ?
Na1 O1 2.388(3) . ?
Na1 O3 2.409(3) 12_766 ?
Na1 O2 2.447(3) . ?
Na1 O1 2.477(3) 4_454 ?
Na1 W1 3.5033(13) 15 ?
Na1 Na1 3.6008(12) 4_454 ?
Na1 Na1 3.6009(12) 3 ?
Na1 W1 3.6271(13) 10_656 ?
Na1 Na2 3.6284(13) . ?
Na2 O1 2.431(2) . ?
Na2 O1 2.431(2) 6_564 ?
Na2 O1 2.431(2) 15_565 ?
Na2 O1 2.431(2) 12_766 ?
Na2 W1 3.58559(17) 4_454 ?
Na2 W1 3.58559(17) 13_565 ?
Na2 W1 3.58559(18) 10_656 ?
Na2 W1 3.58559(17) 7_554 ?
Na2 Na1 3.6283(13) 6_564 ?
Na2 Na1 3.6283(13) 15_565 ?
Na2 Na1 3.6283(13) 12_766 ?
O1 W1 1.776(2) 10_656 ?
O1 Na1 2.477(3) 3 ?
O2 Na1 2.289(2) 3 ?
O3 Tm1 2.335(2) 9_565 ?
O3 Na1 2.409(3) 15_565 ?
O4 Na1 2.358(2) 4_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tm1 O3 127.41(7) 3 9_565 ?
O3 Tm1 O3 127.41(7) 3 14_545 ?
O3 Tm1 O3 77.59(11) 9_565 14_545 ?
O3 Tm1 O3 77.59(11) 3 8_344 ?
O3 Tm1 O3 127.41(7) 9_565 8_344 ?
O3 Tm1 O3 127.41(7) 14_545 8_344 ?
O3 Tm1 O4 147.26(8) 3 6_454 ?
O3 Tm1 O4 77.99(7) 9_565 6_454 ?
O3 Tm1 O4 73.18(7) 14_545 6_454 ?
O3 Tm1 O4 69.91(7) 8_344 6_454 ?
O3 Tm1 O4 73.18(7) 3 15 ?
O3 Tm1 O4 147.26(8) 9_565 15 ?
O3 Tm1 O4 69.91(7) 14_545 15 ?
O3 Tm1 O4 77.99(7) 8_344 15 ?
O4 Tm1 O4 95.85(3) 6_454 15 ?
O3 Tm1 O4 77.99(7) 3 12_666 ?
O3 Tm1 O4 69.91(7) 9_565 12_666 ?
O3 Tm1 O4 147.26(8) 14_545 12_666 ?
O3 Tm1 O4 73.18(7) 8_344 12_666 ?
O4 Tm1 O4 95.85(3) 6_454 12_666 ?
O4 Tm1 O4 142.77(10) 15 12_666 ?
O3 Tm1 O4 69.91(7) 3 . ?
O3 Tm1 O4 73.18(7) 9_565 . ?
O3 Tm1 O4 77.99(7) 14_545 . ?
O3 Tm1 O4 147.26(8) 8_344 . ?
O4 Tm1 O4 142.77(10) 6_454 . ?
O4 Tm1 O4 95.85(3) 15 . ?
O4 Tm1 O4 95.85(3) 12_666 . ?
O3 Tm1 Na1 157.09(6) 3 7_444 ?
O3 Tm1 Na1 39.66(6) 9_565 7_444 ?
O3 Tm1 Na1 73.24(6) 14_545 7_444 ?
O3 Tm1 Na1 97.88(6) 8_344 7_444 ?
O4 Tm1 Na1 38.44(6) 6_454 7_444 ?
O4 Tm1 Na1 128.36(6) 15 7_444 ?
O4 Tm1 Na1 79.21(5) 12_666 7_444 ?
O4 Tm1 Na1 110.48(6) . 7_444 ?
O3 Tm1 Na1 39.66(6) 3 10_556 ?
O3 Tm1 Na1 97.88(6) 9_565 10_556 ?
O3 Tm1 Na1 157.09(6) 14_545 10_556 ?
O3 Tm1 Na1 73.24(6) 8_344 10_556 ?
O4 Tm1 Na1 128.36(6) 6_454 10_556 ?
O4 Tm1 Na1 110.48(6) 15 10_556 ?
O4 Tm1 Na1 38.44(6) 12_666 10_556 ?
O4 Tm1 Na1 79.21(5) . 10_556 ?
Na1 Tm1 Na1 117.44(2) 7_444 10_556 ?
O3 Tm1 Na1 97.88(6) 3 4_454 ?
O3 Tm1 Na1 73.24(6) 9_565 4_454 ?
O3 Tm1 Na1 39.66(6) 14_545 4_454 ?
O3 Tm1 Na1 157.09(6) 8_344 4_454 ?
O4 Tm1 Na1 110.48(6) 6_454 4_454 ?
O4 Tm1 Na1 79.21(5) 15 4_454 ?
O4 Tm1 Na1 128.36(6) 12_666 4_454 ?
O4 Tm1 Na1 38.44(6) . 4_454 ?
Na1 Tm1 Na1 94.49(4) 7_444 4_454 ?
Na1 Tm1 Na1 117.44(2) 10_556 4_454 ?
O3 Tm1 Na1 73.24(6) 3 13 ?
O3 Tm1 Na1 157.09(6) 9_565 13 ?
O3 Tm1 Na1 97.88(6) 14_545 13 ?
O3 Tm1 Na1 39.66(6) 8_344 13 ?
O4 Tm1 Na1 79.21(5) 6_454 13 ?
O4 Tm1 Na1 38.44(6) 15 13 ?
O4 Tm1 Na1 110.48(6) 12_666 13 ?
O4 Tm1 Na1 128.36(6) . 13 ?
Na1 Tm1 Na1 117.44(2) 7_444 13 ?
Na1 Tm1 Na1 94.49(4) 10_556 13 ?
Na1 Tm1 Na1 117.44(2) 4_454 13 ?
O2 W1 O1 106.50(11) . 10_556 ?
O2 W1 O3 105.15(10) . . ?
O1 W1 O3 106.42(10) 10_556 . ?
O2 W1 O4 110.57(11) . . ?
O1 W1 O4 114.11(10) 10_556 . ?
O3 W1 O4 113.47(9) . . ?
O2 W1 Na1 147.45(8) . 12_666 ?
O1 W1 Na1 41.68(8) 10_556 12_666 ?
O3 W1 Na1 83.70(8) . 12_666 ?
O4 W1 Na1 93.40(8) . 12_666 ?
O2 W1 Na1 39.28(8) . . ?
O1 W1 Na1 141.56(8) 10_556 . ?
O3 W1 Na1 101.15(8) . . ?
O4 W1 Na1 77.21(8) . . ?
Na1 W1 Na1 170.52(3) 12_666 . ?
O2 W1 Na2 76.53(8) . 13_565 ?
O1 W1 Na2 37.53(8) 10_556 13_565 ?
O3 W1 Na2 93.32(7) . 13_565 ?
O4 W1 Na2 148.04(7) . 13_565 ?
Na1 W1 Na2 71.66(2) 12_666 13_565 ?
Na1 W1 Na2 115.80(2) . 13_565 ?
O2 W1 Na1 97.53(8) . 10_556 ?
O1 W1 Na1 34.56(8) 10_556 10_556 ?
O3 W1 Na1 140.09(8) . 10_556 ?
O4 W1 Na1 87.64(7) . 10_556 ?
Na1 W1 Na1 60.63(3) 12_666 10_556 ?
Na1 W1 Na1 116.88(3) . 10_556 ?
Na2 W1 Na1 60.40(2) 13_565 10_556 ?
O2 W1 Na1 98.96(8) . 4_454 ?
O1 W1 Na1 144.78(8) 10_556 4_454 ?
O3 W1 Na1 89.50(7) . 4_454 ?
O4 W1 Na1 31.99(7) . 4_454 ?
Na1 W1 Na1 112.58(2) 12_666 4_454 ?
Na1 W1 Na1 59.727(11) . 4_454 ?
Na2 W1 Na1 175.18(2) 13_565 4_454 ?
Na1 W1 Na1 119.16(4) 10_556 4_454 ?
O2 W1 Na1 77.22(8) . 15_565 ?
O1 W1 Na1 97.80(8) 10_556 15_565 ?
O3 W1 Na1 33.24(7) . 15_565 ?
O4 W1 Na1 141.99(7) . 15_565 ?
Na1 W1 Na1 97.60(3) 12_666 15_565 ?
Na1 W1 Na1 90.75(4) . 15_565 ?
Na2 W1 Na1 69.46(2) 13_565 15_565 ?
Na1 W1 Na1 129.26(3) 10_556 15_565 ?
Na1 W1 Na1 111.47(3) 4_454 15_565 ?
O2 Na1 O4 142.57(10) 4_454 3 ?
O2 Na1 O1 111.04(10) 4_454 . ?
O4 Na1 O1 95.99(9) 3 . ?
O2 Na1 O3 133.22(10) 4_454 12_766 ?
O4 Na1 O3 76.34(8) 3 12_766 ?
O1 Na1 O3 77.61(8) . 12_766 ?
O2 Na1 O2 81.34(6) 4_454 . ?
O4 Na1 O2 80.75(9) 3 . ?
O1 Na1 O2 75.88(9) . . ?
O3 Na1 O2 142.64(9) 12_766 . ?
O2 Na1 O1 77.08(9) 4_454 4_454 ?
O4 Na1 O1 84.61(9) 3 4_454 ?
O1 Na1 O1 162.62(9) . 4_454 ?
O3 Na1 O1 85.71(8) 12_766 4_454 ?
O2 Na1 O1 121.19(9) . 4_454 ?
O2 Na1 W1 102.38(7) 4_454 15 ?
O4 Na1 W1 56.27(6) 3 15 ?
O1 Na1 W1 146.45(7) . 15 ?
O3 Na1 W1 77.53(6) 12_766 15 ?
O2 Na1 W1 112.98(7) . 15 ?
O1 Na1 W1 28.47(5) 4_454 15 ?
O2 Na1 W1 61.09(7) 4_454 . ?
O4 Na1 W1 89.79(7) 3 . ?
O1 Na1 W1 100.10(7) . . ?
O3 Na1 W1 165.52(7) 12_766 . ?
O2 Na1 W1 26.98(5) . . ?
O1 Na1 W1 97.27(7) 4_454 . ?
W1 Na1 W1 98.37(3) 15 . ?
O2 Na1 Na1 42.16(6) 4_454 4_454 ?
O4 Na1 Na1 105.04(7) 3 4_454 ?
O1 Na1 Na1 151.92(7) . 4_454 ?
O3 Na1 Na1 125.02(7) 12_766 4_454 ?
O2 Na1 Na1 89.17(6) . 4_454 ?
O1 Na1 Na1 41.30(6) 4_454 4_454 ?
W1 Na1 Na1 61.39(4) 15 4_454 ?
W1 Na1 Na1 62.23(3) . 4_454 ?
O2 Na1 Na1 111.89(8) 4_454 3 ?
O4 Na1 Na1 70.85(6) 3 3 ?
O1 Na1 Na1 43.21(7) . 3 ?
O3 Na1 Na1 104.88(6) 12_766 3 ?
O2 Na1 Na1 38.90(6) . 3 ?
O1 Na1 Na1 149.60(7) 4_454 3 ?
W1 Na1 Na1 125.14(3) 15 3 ?
W1 Na1 Na1 65.88(3) . 3 ?
Na1 Na1 Na1 127.98(3) 4_454 3 ?
O2 Na1 W1 129.82(8) 4_454 10_656 ?
O4 Na1 W1 84.61(6) 3 10_656 ?
O1 Na1 W1 24.95(6) . 10_656 ?
O3 Na1 W1 53.23(6) 12_766 10_656 ?
O2 Na1 W1 95.85(7) . 10_656 ?
O1 Na1 W1 138.93(7) 4_454 10_656 ?
W1 Na1 W1 123.87(4) 15 10_656 ?
W1 Na1 W1 122.19(4) . 10_656 ?
Na1 Na1 W1 169.77(4) 4_454 10_656 ?
Na1 Na1 W1 57.98(3) 3 10_656 ?
O2 Na1 Na2 71.02(7) 4_454 . ?
O4 Na1 Na2 136.80(7) 3 . ?
O1 Na1 Na2 41.61(6) . . ?
O3 Na1 Na2 96.62(7) 12_766 . ?
O2 Na1 Na2 80.42(7) . . ?
O1 Na1 Na2 138.01(7) 4_454 . ?
W1 Na1 Na2 164.53(5) 15 . ?
W1 Na1 Na2 90.64(3) . . ?
Na1 Na1 Na2 113.17(3) 4_454 . ?
Na1 Na1 Na2 70.07(4) 3 . ?
W1 Na1 Na2 59.23(2) 10_656 . ?
O1 Na2 O1 90.45(10) . 6_564 ?
O1 Na2 O1 119.74(6) . 15_565 ?
O1 Na2 O1 119.74(6) 6_564 15_565 ?
O1 Na2 O1 119.74(6) . 12_766 ?
O1 Na2 O1 119.74(6) 6_564 12_766 ?
O1 Na2 O1 90.45(10) 15_565 12_766 ?
O1 Na2 W1 104.23(5) . 4_454 ?
O1 Na2 W1 145.40(5) 6_564 4_454 ?
O1 Na2 W1 26.42(5) 15_565 4_454 ?
O1 Na2 W1 80.01(5) 12_766 4_454 ?
O1 Na2 W1 80.01(5) . 13_565 ?
O1 Na2 W1 26.42(5) 6_564 13_565 ?
O1 Na2 W1 104.23(5) 15_565 13_565 ?
O1 Na2 W1 145.40(5) 12_766 13_565 ?
W1 Na2 W1 125.167(3) 4_454 13_565 ?
O1 Na2 W1 26.42(5) . 10_656 ?
O1 Na2 W1 80.01(5) 6_564 10_656 ?
O1 Na2 W1 145.40(5) 15_565 10_656 ?
O1 Na2 W1 104.23(5) 12_766 10_656 ?
W1 Na2 W1 125.167(3) 4_454 10_656 ?
W1 Na2 W1 81.261(5) 13_565 10_656 ?
O1 Na2 W1 145.40(5) . 7_554 ?
O1 Na2 W1 104.23(5) 6_564 7_554 ?
O1 Na2 W1 80.01(5) 15_565 7_554 ?
O1 Na2 W1 26.42(5) 12_766 7_554 ?
W1 Na2 W1 81.261(5) 4_454 7_554 ?
W1 Na2 W1 125.167(3) 13_565 7_554 ?
W1 Na2 W1 125.167(3) 10_656 7_554 ?
O1 Na2 Na1 129.37(6) . 6_564 ?
O1 Na2 Na1 40.70(6) 6_564 6_564 ?
O1 Na2 Na1 100.72(6) 15_565 6_564 ?
O1 Na2 Na1 86.44(6) 12_766 6_564 ?
W1 Na2 Na1 123.67(2) 4_454 6_564 ?
W1 Na2 Na1 60.37(2) 13_565 6_564 ?
W1 Na2 Na1 111.16(2) 10_656 6_564 ?
W1 Na2 Na1 65.11(2) 7_554 6_564 ?
O1 Na2 Na1 100.72(6) . 15_565 ?
O1 Na2 Na1 86.44(6) 6_564 15_565 ?
O1 Na2 Na1 40.70(6) 15_565 15_565 ?
O1 Na2 Na1 129.37(6) 12_766 15_565 ?
W1 Na2 Na1 60.37(2) 4_454 15_565 ?
W1 Na2 Na1 65.11(2) 13_565 15_565 ?
W1 Na2 Na1 123.67(2) 10_656 15_565 ?
W1 Na2 Na1 111.16(2) 7_554 15_565 ?
Na1 Na2 Na1 90.443(4) 6_564 15_565 ?
O1 Na2 Na1 86.44(6) . 12_766 ?
O1 Na2 Na1 100.72(6) 6_564 12_766 ?
O1 Na2 Na1 129.37(6) 15_565 12_766 ?
O1 Na2 Na1 40.70(6) 12_766 12_766 ?
W1 Na2 Na1 111.16(2) 4_454 12_766 ?
W1 Na2 Na1 123.67(2) 13_565 12_766 ?
W1 Na2 Na1 65.11(2) 10_656 12_766 ?
W1 Na2 Na1 60.37(2) 7_554 12_766 ?
Na1 Na2 Na1 90.443(4) 6_564 12_766 ?
Na1 Na2 Na1 169.91(4) 15_565 12_766 ?
O1 Na2 Na1 40.70(6) . . ?
O1 Na2 Na1 129.37(6) 6_564 . ?
O1 Na2 Na1 86.44(6) 15_565 . ?
O1 Na2 Na1 100.72(6) 12_766 . ?
W1 Na2 Na1 65.11(2) 4_454 . ?
W1 Na2 Na1 111.16(2) 13_565 . ?
W1 Na2 Na1 60.37(2) 10_656 . ?
W1 Na2 Na1 123.67(2) 7_554 . ?
Na1 Na2 Na1 169.91(4) 6_564 . ?
Na1 Na2 Na1 90.443(4) 15_565 . ?
Na1 Na2 Na1 90.443(4) 12_766 . ?
W1 O1 Na1 120.49(12) 10_656 . ?
W1 O1 Na2 116.05(11) 10_656 . ?
Na1 O1 Na2 97.68(8) . . ?
W1 O1 Na1 109.85(10) 10_656 3 ?
Na1 O1 Na1 95.49(10) . 3 ?
Na2 O1 Na1 115.48(10) . 3 ?
W1 O2 Na1 147.31(14) . 3 ?
W1 O2 Na1 113.75(11) . . ?
Na1 O2 Na1 98.94(9) 3 . ?
W1 O3 Tm1 129.95(11) . 9_565 ?
W1 O3 Na1 122.71(10) . 15_565 ?
Tm1 O3 Na1 102.15(9) 9_565 15_565 ?
W1 O4 Tm1 129.41(10) . . ?
W1 O4 Na1 124.00(11) . 4_454 ?
Tm1 O4 Na1 103.31(9) . 4_454 ?

_refine_diff_density_max         1.434
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.346

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Ho(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986869'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium holmium tetratungstate'
_chemical_formula_structural     'Na5 Ho (W O4)4'
_chemical_formula_moiety         'Na5 O16 Ho1 W4'
_chemical_formula_sum            'Ho Na5 O16 W4'
_chemical_formula_weight         1271.28
_chemical_name_structure_type    Na5Lu(WO4)4

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.4399(4)
_cell_length_b                   11.4399(4)
_cell_length_c                   11.3469(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1484.98(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    15782
_cell_measurement_theta_min      2.528
_cell_measurement_theta_max      37.999

_exptl_crystal_description       block
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.686
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   0.4945
_exptl_transmission_factor_max   0.7489
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    36.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15782
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         37.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2021
_reflns_number_gt                1795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+4.3486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2021
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0354
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.0000 0.2500 0.1250 0.00657(4) Uani 1 4 d S T P . .
W1 W -0.31739(2) 0.65702(2) -0.11455(2) 0.00785(3) Uani 1 1 d . . . . .
Na1 Na 0.20537(11) 0.13057(11) -0.09529(12) 0.0145(2) Uani 1 1 d . . . . .
Na2 Na -0.5000 0.7500 0.1250 0.0247(6) Uani 1 4 d S T P . .
O1 O -0.35176(18) 0.78044(19) -0.02647(19) 0.0136(4) Uani 1 1 d . . . . .
O2 O -0.3194(2) 0.53518(19) -0.02042(19) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.11327(19) 0.31116(18) -0.03756(18) 0.0115(4) Uani 1 1 d . . . . .
O4 O -0.17895(18) 0.66789(19) -0.19016(18) 0.0118(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O3 2.360(2) 6_454 ?
Ho1 O3 2.360(2) 12_666 ?
Ho1 O3 2.360(2) 15 ?
Ho1 O3 2.360(2) . ?
Ho1 O4 2.371(2) 9_565 ?
Ho1 O4 2.371(2) 14_545 ?
Ho1 O4 2.371(2) 3 ?
Ho1 O4 2.371(2) 8_344 ?
Ho1 Na1 3.6924(13) 12_666 ?
Ho1 Na1 3.6924(13) 6_454 ?
Ho1 Na1 3.6924(13) 15 ?
Ho1 Na1 3.6924(13) . ?
W1 O2 1.756(2) . ?
W1 O1 1.774(2) . ?
W1 O3 1.794(2) 11_565 ?
W1 O4 1.805(2) . ?
W1 Na1 3.5184(13) 16_565 ?
W1 Na1 3.5375(13) 6_454 ?
W1 Na2 3.58941(15) . ?
W1 Na1 3.6353(12) 9_565 ?
W1 Na1 3.6927(14) 4_454 ?
W1 Na1 3.7149(13) 11_565 ?
Na1 O2 2.296(2) 4_444 ?
Na1 O4 2.356(2) 3 ?
Na1 O1 2.398(2) 9_565 ?
Na1 O3 2.410(2) . ?
Na1 O2 2.453(3) 6_454 ?
Na1 O1 2.496(3) 11 ?
Na1 W1 3.5184(13) 11 ?
Na1 W1 3.5375(13) 6_454 ?
Na1 Na1 3.6098(11) 7_444 ?
Na1 Na1 3.6098(11) 8_444 ?
Na1 W1 3.6354(12) 9_565 ?
Na1 Na2 3.6526(13) 9_565 ?
Na2 O1 2.439(2) 6_364 ?
Na2 O1 2.439(2) 12_676 ?
Na2 O1 2.439(2) 15_455 ?
Na2 O1 2.439(2) . ?
Na2 W1 3.58944(15) 12_676 ?
Na2 W1 3.58944(15) 6_364 ?
Na2 W1 3.58944(15) 15_455 ?
Na2 Na1 3.6525(13) 14_455 ?
Na2 Na1 3.6525(13) 9_565 ?
Na2 Na1 3.6525(13) 8_354 ?
Na2 Na1 3.6525(13) 3_455 ?
O1 Na1 2.398(2) 9_565 ?
O1 Na1 2.496(3) 16_565 ?
O2 Na1 2.296(2) 3_455 ?
O2 Na1 2.453(3) 6_454 ?
O3 W1 1.794(2) 16_665 ?
O4 Na1 2.356(2) 4_454 ?
O4 Ho1 2.371(2) 9_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ho1 O3 127.64(6) 6_454 12_666 ?
O3 Ho1 O3 127.64(6) 6_454 15 ?
O3 Ho1 O3 77.21(10) 12_666 15 ?
O3 Ho1 O3 77.21(10) 6_454 . ?
O3 Ho1 O3 127.64(6) 12_666 . ?
O3 Ho1 O3 127.64(6) 15 . ?
O3 Ho1 O4 146.65(7) 6_454 9_565 ?
O3 Ho1 O4 78.15(7) 12_666 9_565 ?
O3 Ho1 O4 73.61(7) 15 9_565 ?
O3 Ho1 O4 69.65(7) . 9_565 ?
O3 Ho1 O4 69.65(7) 6_454 14_545 ?
O3 Ho1 O4 73.61(7) 12_666 14_545 ?
O3 Ho1 O4 78.15(7) 15 14_545 ?
O3 Ho1 O4 146.65(7) . 14_545 ?
O4 Ho1 O4 143.65(10) 9_565 14_545 ?
O3 Ho1 O4 73.61(7) 6_454 3 ?
O3 Ho1 O4 146.65(7) 12_666 3 ?
O3 Ho1 O4 69.65(7) 15 3 ?
O3 Ho1 O4 78.15(7) . 3 ?
O4 Ho1 O4 95.58(3) 9_565 3 ?
O4 Ho1 O4 95.58(3) 14_545 3 ?
O3 Ho1 O4 78.15(7) 6_454 8_344 ?
O3 Ho1 O4 69.65(7) 12_666 8_344 ?
O3 Ho1 O4 146.65(7) 15 8_344 ?
O3 Ho1 O4 73.61(7) . 8_344 ?
O4 Ho1 O4 95.58(3) 9_565 8_344 ?
O4 Ho1 O4 95.58(3) 14_545 8_344 ?
O4 Ho1 O4 143.65(10) 3 8_344 ?
O3 Ho1 Na1 157.04(5) 6_454 12_666 ?
O3 Ho1 Na1 39.77(5) 12_666 12_666 ?
O3 Ho1 Na1 73.18(6) 15 12_666 ?
O3 Ho1 Na1 97.89(6) . 12_666 ?
O4 Ho1 Na1 38.48(5) 9_565 12_666 ?
O4 Ho1 Na1 111.13(5) 14_545 12_666 ?
O4 Ho1 Na1 127.88(5) 3 12_666 ?
O4 Ho1 Na1 78.95(5) 8_344 12_666 ?
O3 Ho1 Na1 39.77(5) 6_454 6_454 ?
O3 Ho1 Na1 97.89(6) 12_666 6_454 ?
O3 Ho1 Na1 157.04(5) 15 6_454 ?
O3 Ho1 Na1 73.18(6) . 6_454 ?
O4 Ho1 Na1 127.88(5) 9_565 6_454 ?
O4 Ho1 Na1 78.95(5) 14_545 6_454 ?
O4 Ho1 Na1 111.13(5) 3 6_454 ?
O4 Ho1 Na1 38.48(5) 8_344 6_454 ?
Na1 Ho1 Na1 117.27(2) 12_666 6_454 ?
O3 Ho1 Na1 97.89(6) 6_454 15 ?
O3 Ho1 Na1 73.18(6) 12_666 15 ?
O3 Ho1 Na1 39.77(5) 15 15 ?
O3 Ho1 Na1 157.04(5) . 15 ?
O4 Ho1 Na1 111.13(5) 9_565 15 ?
O4 Ho1 Na1 38.48(5) 14_545 15 ?
O4 Ho1 Na1 78.95(5) 3 15 ?
O4 Ho1 Na1 127.88(5) 8_344 15 ?
Na1 Ho1 Na1 94.79(4) 12_666 15 ?
Na1 Ho1 Na1 117.27(2) 6_454 15 ?
O3 Ho1 Na1 73.18(6) 6_454 . ?
O3 Ho1 Na1 157.04(5) 12_666 . ?
O3 Ho1 Na1 97.89(6) 15 . ?
O3 Ho1 Na1 39.77(5) . . ?
O4 Ho1 Na1 78.95(5) 9_565 . ?
O4 Ho1 Na1 127.88(5) 14_545 . ?
O4 Ho1 Na1 38.48(5) 3 . ?
O4 Ho1 Na1 111.13(5) 8_344 . ?
Na1 Ho1 Na1 117.27(2) 12_666 . ?
Na1 Ho1 Na1 94.79(4) 6_454 . ?
Na1 Ho1 Na1 117.27(2) 15 . ?
O2 W1 O1 106.63(10) . . ?
O2 W1 O3 105.29(10) . 11_565 ?
O1 W1 O3 106.27(9) . 11_565 ?
O2 W1 O4 110.81(10) . . ?
O1 W1 O4 114.04(10) . . ?
O3 W1 O4 113.21(9) 11_565 . ?
O2 W1 Na1 147.78(8) . 16_565 ?
O1 W1 Na1 41.87(8) . 16_565 ?
O3 W1 Na1 83.47(7) 11_565 16_565 ?
O4 W1 Na1 92.97(7) . 16_565 ?
O2 W1 Na1 39.56(8) . 6_454 ?
O1 W1 Na1 141.79(7) . 6_454 ?
O3 W1 Na1 101.45(7) 11_565 6_454 ?
O4 W1 Na1 77.04(7) . 6_454 ?
Na1 W1 Na1 169.93(3) 16_565 6_454 ?
O2 W1 Na2 76.53(7) . . ?
O1 W1 Na2 37.67(7) . . ?
O3 W1 Na2 93.24(7) 11_565 . ?
O4 W1 Na2 148.21(6) . . ?
Na1 W1 Na2 72.00(2) 16_565 . ?
Na1 W1 Na2 116.08(2) 6_454 . ?
O2 W1 Na1 97.86(8) . 9_565 ?
O1 W1 Na1 34.63(7) . 9_565 ?
O3 W1 Na1 139.91(7) 11_565 9_565 ?
O4 W1 Na1 87.48(7) . 9_565 ?
Na1 W1 Na1 60.58(3) 16_565 9_565 ?
Na1 W1 Na1 116.97(3) 6_454 9_565 ?
Na2 W1 Na1 60.73(2) . 9_565 ?
O2 W1 Na1 99.38(8) . 4_454 ?
O1 W1 Na1 144.34(7) . 4_454 ?
O3 W1 Na1 89.48(7) 11_565 4_454 ?
O4 W1 Na1 31.69(7) . 4_454 ?
Na1 W1 Na1 111.83(2) 16_565 4_454 ?
Na1 W1 Na1 59.857(11) 6_454 4_454 ?
Na2 W1 Na1 175.56(2) . 4_454 ?
Na1 W1 Na1 118.74(4) 9_565 4_454 ?
O2 W1 Na1 77.75(8) . 11_565 ?
O1 W1 Na1 97.96(7) . 11_565 ?
O3 W1 Na1 32.74(7) 11_565 11_565 ?
O4 W1 Na1 141.39(7) . 11_565 ?
Na1 W1 Na1 97.40(3) 16_565 11_565 ?
Na1 W1 Na1 91.30(4) 6_454 11_565 ?
Na2 W1 Na1 69.76(2) . 11_565 ?
Na1 W1 Na1 129.76(3) 9_565 11_565 ?
Na1 W1 Na1 111.28(2) 4_454 11_565 ?
O2 Na1 O4 142.80(9) 4_444 3 ?
O2 Na1 O1 110.51(9) 4_444 9_565 ?
O4 Na1 O1 96.33(9) 3 9_565 ?
O2 Na1 O3 132.10(10) 4_444 . ?
O4 Na1 O3 77.47(8) 3 . ?
O1 Na1 O3 77.57(8) 9_565 . ?
O2 Na1 O2 81.53(6) 4_444 6_454 ?
O4 Na1 O2 80.57(8) 3 6_454 ?
O1 Na1 O2 75.95(8) 9_565 6_454 ?
O3 Na1 O2 143.22(9) . 6_454 ?
O2 Na1 O1 76.94(8) 4_444 11 ?
O4 Na1 O1 85.27(8) 3 11 ?
O1 Na1 O1 162.15(9) 9_565 11 ?
O3 Na1 O1 85.48(8) . 11 ?
O2 Na1 O1 121.74(9) 6_454 11 ?
O2 Na1 W1 102.18(7) 4_444 11 ?
O4 Na1 W1 57.10(6) 3 11 ?
O1 Na1 W1 147.07(7) 9_565 11 ?
O3 Na1 W1 77.72(6) . 11 ?
O2 Na1 W1 113.70(7) 6_454 11 ?
O1 Na1 W1 28.32(5) 11 11 ?
O2 Na1 W1 61.25(6) 4_444 6_454 ?
O4 Na1 W1 89.67(6) 3 6_454 ?
O1 Na1 W1 100.22(7) 9_565 6_454 ?
O3 Na1 W1 166.53(7) . 6_454 ?
O2 Na1 W1 27.12(5) 6_454 6_454 ?
O1 Na1 W1 97.56(6) 11 6_454 ?
W1 Na1 W1 98.76(3) 11 6_454 ?
O2 Na1 Na1 42.18(6) 4_444 7_444 ?
O4 Na1 Na1 105.29(7) 3 7_444 ?
O1 Na1 Na1 151.49(7) 9_565 7_444 ?
O3 Na1 Na1 124.79(7) . 7_444 ?
O2 Na1 Na1 89.30(6) 6_454 7_444 ?
O1 Na1 Na1 41.43(6) 11 7_444 ?
W1 Na1 Na1 61.31(4) 11 7_444 ?
W1 Na1 Na1 62.21(2) 6_454 7_444 ?
O2 Na1 Na1 112.11(8) 4_444 8_444 ?
O4 Na1 Na1 70.52(6) 3 8_444 ?
O1 Na1 Na1 43.54(7) 9_565 8_444 ?
O3 Na1 Na1 105.23(6) . 8_444 ?
O2 Na1 Na1 38.94(6) 6_454 8_444 ?
O1 Na1 Na1 150.15(7) 11 8_444 ?
W1 Na1 Na1 125.76(3) 11 8_444 ?
W1 Na1 Na1 66.05(3) 6_454 8_444 ?
Na1 Na1 Na1 128.14(3) 7_444 8_444 ?
O2 Na1 W1 129.08(7) 4_444 9_565 ?
O4 Na1 W1 85.11(6) 3 9_565 ?
O1 Na1 W1 24.86(5) 9_565 9_565 ?
O3 Na1 W1 53.35(6) . 9_565 ?
O2 Na1 W1 95.88(6) 6_454 9_565 ?
O1 Na1 W1 138.82(7) 11 9_565 ?
W1 Na1 W1 124.34(4) 11 9_565 ?
W1 Na1 W1 122.31(4) 6_454 9_565 ?
Na1 Na1 W1 169.06(4) 7_444 9_565 ?
Na1 Na1 W1 58.10(3) 8_444 9_565 ?
O2 Na1 Na2 70.56(6) 4_444 9_565 ?
O4 Na1 Na2 136.84(7) 3 9_565 ?
O1 Na1 Na2 41.40(6) 9_565 9_565 ?
O3 Na1 Na2 96.19(6) . 9_565 ?
O2 Na1 Na2 80.24(6) 6_454 9_565 ?
O1 Na1 Na2 137.34(7) 11 9_565 ?
W1 Na1 Na2 163.75(5) 11 9_565 ?
W1 Na1 Na2 90.45(3) 6_454 9_565 ?
Na1 Na1 Na2 112.74(3) 7_444 9_565 ?
Na1 Na1 Na2 70.25(4) 8_444 9_565 ?
W1 Na1 Na2 59.012(19) 9_565 9_565 ?
O1 Na2 O1 119.76(6) 6_364 12_676 ?
O1 Na2 O1 119.76(6) 6_364 15_455 ?
O1 Na2 O1 90.42(10) 12_676 15_455 ?
O1 Na2 O1 90.42(10) 6_364 . ?
O1 Na2 O1 119.76(6) 12_676 . ?
O1 Na2 O1 119.76(6) 15_455 . ?
O1 Na2 W1 80.14(5) 6_364 . ?
O1 Na2 W1 145.34(5) 12_676 . ?
O1 Na2 W1 104.15(5) 15_455 . ?
O1 Na2 W1 26.39(5) . . ?
O1 Na2 W1 145.34(5) 6_364 12_676 ?
O1 Na2 W1 26.39(5) 12_676 12_676 ?
O1 Na2 W1 80.14(5) 15_455 12_676 ?
O1 Na2 W1 104.15(5) . 12_676 ?
W1 Na2 W1 124.991(3) . 12_676 ?
O1 Na2 W1 26.39(5) 6_364 6_364 ?
O1 Na2 W1 104.15(5) 12_676 6_364 ?
O1 Na2 W1 145.34(5) 15_455 6_364 ?
O1 Na2 W1 80.14(5) . 6_364 ?
W1 Na2 W1 81.554(4) . 6_364 ?
W1 Na2 W1 124.990(3) 12_676 6_364 ?
O1 Na2 W1 104.15(5) 6_364 15_455 ?
O1 Na2 W1 80.14(5) 12_676 15_455 ?
O1 Na2 W1 26.39(5) 15_455 15_455 ?
O1 Na2 W1 145.34(5) . 15_455 ?
W1 Na2 W1 124.990(3) . 15_455 ?
W1 Na2 W1 81.554(4) 12_676 15_455 ?
W1 Na2 W1 124.990(3) 6_364 15_455 ?
O1 Na2 Na1 40.54(5) 6_364 14_455 ?
O1 Na2 Na1 101.15(6) 12_676 14_455 ?
O1 Na2 Na1 86.37(6) 15_455 14_455 ?
O1 Na2 Na1 129.04(5) . 14_455 ?
W1 Na2 Na1 110.87(2) . 14_455 ?
W1 Na2 Na1 124.13(2) 12_676 14_455 ?
W1 Na2 Na1 60.25(2) 6_364 14_455 ?
W1 Na2 Na1 65.09(2) 15_455 14_455 ?
O1 Na2 Na1 129.04(5) 6_364 9_565 ?
O1 Na2 Na1 86.37(6) 12_676 9_565 ?
O1 Na2 Na1 101.15(6) 15_455 9_565 ?
O1 Na2 Na1 40.54(5) . 9_565 ?
W1 Na2 Na1 60.26(2) . 9_565 ?
W1 Na2 Na1 65.09(2) 12_676 9_565 ?
W1 Na2 Na1 110.88(2) 6_364 9_565 ?
W1 Na2 Na1 124.13(2) 15_455 9_565 ?
Na1 Na2 Na1 169.41(4) 14_455 9_565 ?
O1 Na2 Na1 86.37(5) 6_364 8_354 ?
O1 Na2 Na1 40.54(5) 12_676 8_354 ?
O1 Na2 Na1 129.04(5) 15_455 8_354 ?
O1 Na2 Na1 101.15(6) . 8_354 ?
W1 Na2 Na1 124.13(2) . 8_354 ?
W1 Na2 Na1 60.25(2) 12_676 8_354 ?
W1 Na2 Na1 65.09(2) 6_364 8_354 ?
W1 Na2 Na1 110.88(2) 15_455 8_354 ?
Na1 Na2 Na1 90.488(4) 14_455 8_354 ?
Na1 Na2 Na1 90.488(4) 9_565 8_354 ?
O1 Na2 Na1 101.15(6) 6_364 3_455 ?
O1 Na2 Na1 129.04(5) 12_676 3_455 ?
O1 Na2 Na1 40.54(5) 15_455 3_455 ?
O1 Na2 Na1 86.37(6) . 3_455 ?
W1 Na2 Na1 65.09(2) . 3_455 ?
W1 Na2 Na1 110.88(2) 12_676 3_455 ?
W1 Na2 Na1 124.13(2) 6_364 3_455 ?
W1 Na2 Na1 60.25(2) 15_455 3_455 ?
Na1 Na2 Na1 90.488(4) 14_455 3_455 ?
Na1 Na2 Na1 90.488(4) 9_565 3_455 ?
Na1 Na2 Na1 169.41(4) 8_354 3_455 ?
W1 O1 Na1 120.51(11) . 9_565 ?
W1 O1 Na2 115.94(10) . . ?
Na1 O1 Na2 98.06(8) 9_565 . ?
W1 O1 Na1 109.81(10) . 16_565 ?
Na1 O1 Na1 95.03(9) 9_565 16_565 ?
Na2 O1 Na1 115.68(9) . 16_565 ?
W1 O2 Na1 147.77(13) . 3_455 ?
W1 O2 Na1 113.32(11) . 6_454 ?
Na1 O2 Na1 98.88(8) 3_455 6_454 ?
W1 O3 Ho1 129.97(11) 16_665 . ?
W1 O3 Na1 123.52(10) 16_665 . ?
Ho1 O3 Na1 101.44(8) . . ?
W1 O4 Na1 124.56(11) . 4_454 ?
W1 O4 Ho1 129.54(10) . 9_565 ?
Na1 O4 Ho1 102.74(8) 4_454 9_565 ?

_refine_diff_density_max         1.454
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.304

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5LuWO44
_database_code_depnum_ccdc_archive 'CCDC 1986876'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD002_Na5LuWO44           
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: RESPONSE: An unreasonable high value was determined by TOPAS for R exp. Consequently, both R exp and chi were omitted in the data set.
;
# Added during the CSD deposition process: Thursday 27 February 2020 12:33 PM
# end Validation Reply Form


_chemical_name_mineral           Na5Lu(WO4)4
_chemical_formula_weight         1281.27
_chemical_name_systematic        'pentasodium lutetium tetratungstate'
_chemical_formula_structural     'Na5 Lu (W O4)4'
_chemical_formula_sum            'Na5 O16 Lu1 W4'
_chemical_formula_moiety         'Na5 O16 Lu1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_cell_length_a                   11.38701(12)
_cell_length_b                   11.38701(12)
_cell_length_c                   11.28231(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1462.91(3)

_cell_formula_units_Z            4
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y+1/4, x+1/4, -z+1/4 '
'-y-1/4, x+1/4, z+1/4 '
'y+1/4, -x-1/4, -z-1/4 '
'y-1/4, -x-1/4, z-1/4 '
'-x, -y, -z '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-y-1/4, x-1/4, -z-1/4 '
'-y+1/4, x-1/4, z-1/4 '
'y-1/4, -x+1/4, -z+1/4 '
'y+1/4, -x+1/4, z+1/4 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 16 0.3767(7) 0.0412(9) 0.1592(5) 1 0.3(7)
Na2 Na 4 0 0.25 0.625 1 0.3(7)
Lu1 Lu 4 0 0.25 0.125 1 0.5(6)
W1 W 16 0.18256(9) 0.15747(14) 0.38410(10) 1 0.5(6)
O1 O 16 0.1639(14) 0.0294(13) 0.4898(12) 1 0.3(7)
O2 O 16 0.0680(13) 0.1357(11) 0.2871(11) 1 0.3(7)
O3 O 16 0.1730(14) 0.3200(12) 0.1942(10) 1 0.3(7)
O4 O 16 0.1521(15) 0.2711(13) 0.4828(13) 1 0.3(7)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.125(16) 1_555 2_554
Na1 O4 2.314(17) 1_555 11_656
Na1 O3 2.357(15) 1_555 15_555
Na1 O1 2.467(17) 1_555 12_555
Na1 O2 2.504(17) 1_555 8_555
Na1 O4 2.691(17) 1_555 15_555
Na2 O4 2.373(16) 1_555 13_556
Na2 O4 2.373(16) 1_555 1_555
Na2 O4 2.373(16) 1_555 3_556
Na2 O4 2.373(16) 1_555 10_555
Lu1 O3 2.264(16) 1_555 13_555
Lu1 O3 2.264(16) 1_555 3_555
Lu1 O3 2.264(16) 1_555 10_555
Lu1 O3 2.264(16) 1_555 1_555
Lu1 O2 2.375(13) 1_555 3_555
Lu1 O2 2.375(13) 1_555 1_555
Lu1 O2 2.375(13) 1_555 10_555
Lu1 O2 2.375(13) 1_555 13_555
W1 O2 1.720(14) 1_555 1_555
W1 O4 1.741(15) 1_555 1_555
W1 O3 1.884(15) 1_555 15_555
W1 O1 1.896(14) 1_555 1_555
W1 O3 2.833(13) 1_555 1_555
W1 O2 2.900(13) 1_555 14_555
O1 W1 1.896(14) 1_555 1_555
O1 Na1 2.125(16) 1_555 2_555
O1 Na1 2.467(17) 1_555 14_555
O1 O4 2.76(2) 1_555 1_555
O1 O2 2.808(19) 1_555 1_555
O1 O4 2.96(2) 1_555 16_546
O1 O2 3.11(2) 1_555 14_555
O1 O1 3.178(10) 1_555 12_555
O1 O1 3.178(10) 1_555 14_555
O2 W1 1.720(14) 1_555 1_555
O2 Lu1 2.375(13) 1_555 1_555
O2 Na1 2.504(17) 1_555 8_455
O2 O3 2.633(19) 1_555 1_555
O2 O3 2.694(17) 1_555 13_555
O2 O1 2.808(19) 1_555 1_555
O2 O4 2.86(2) 1_555 1_555
O2 W1 2.900(13) 1_555 12_555
O2 O4 2.91(2) 1_555 12_555
O2 O3 2.98(2) 1_555 10_555
O2 O3 3.00(2) 1_555 15_555
O2 O2 3.03(3) 1_555 10_555
O2 O1 3.11(2) 1_555 12_555
O3 W1 1.884(15) 1_555 15_555
O3 Lu1 2.264(16) 1_555 1_555
O3 Na1 2.357(15) 1_555 15_555
O3 O2 2.633(19) 1_555 1_555
O3 O3 2.68(3) 1_555 15_555
O3 O2 2.694(17) 1_555 3_555
O3 W1 2.833(13) 1_555 1_555
O3 O2 2.98(2) 1_555 10_555
O3 O2 3.00(2) 1_555 15_555
O3 O4 3.00(2) 1_555 15_555
O4 W1 1.741(15) 1_555 1_555
O4 Na1 2.314(17) 1_555 5_566
O4 Na2 2.373(16) 1_555 1_555
O4 Na1 2.691(17) 1_555 15_555
O4 O1 2.76(2) 1_555 1_555
O4 O2 2.86(2) 1_555 1_555
O4 O2 2.91(2) 1_555 14_555
O4 O1 2.96(2) 1_555 16_556
O4 O3 3.00(2) 1_555 15_555
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 Na1 O1 108.9(7) 11_656 1_555 2_554
O3 Na1 O4 102.1(6) 15_555 1_555 11_656
O3 Na1 O1 146.4(7) 15_555 1_555 2_554
O1 Na1 O3 87.8(6) 12_555 1_555 15_555
O1 Na1 O4 76.5(6) 12_555 1_555 11_656
O1 Na1 O1 87.3(5) 12_555 1_555 2_554
O2 Na1 O1 142.2(5) 8_555 1_555 12_555
O2 Na1 O3 75.6(5) 8_555 1_555 15_555
O2 Na1 O4 74.3(5) 8_555 1_555 11_656
O2 Na1 O1 124.7(6) 8_555 1_555 2_554
O4 Na1 O2 84.8(5) 15_555 1_555 8_555
O4 Na1 O1 126.8(6) 15_555 1_555 12_555
O4 Na1 O3 81.7(5) 15_555 1_555 15_555
O4 Na1 O4 156.8(6) 15_555 1_555 11_656
O4 Na1 O1 74.8(5) 15_555 1_555 2_554
O4 Na2 O4 117.2(4) 1_555 1_555 13_556
O4 Na2 O4 117.2(4) 3_556 1_555 1_555
O4 Na2 O4 94.9(8) 3_556 1_555 13_556
O4 Na2 O4 117.2(4) 10_555 1_555 3_556
O4 Na2 O4 94.9(8) 10_555 1_555 1_555
O4 Na2 O4 117.2(4) 10_555 1_555 13_556
O3 Lu1 O3 139.6(6) 3_555 1_555 13_555
O3 Lu1 O3 96.8(2) 10_555 1_555 3_555
O3 Lu1 O3 96.8(2) 10_555 1_555 13_555
O3 Lu1 O3 139.6(6) 1_555 1_555 10_555
O3 Lu1 O3 96.8(2) 1_555 1_555 3_555
O3 Lu1 O3 96.8(2) 1_555 1_555 13_555
O2 Lu1 O3 71.0(4) 3_555 1_555 1_555
O2 Lu1 O3 149.0(4) 3_555 1_555 10_555
O2 Lu1 O3 69.1(5) 3_555 1_555 3_555
O2 Lu1 O3 79.9(5) 3_555 1_555 13_555
O2 Lu1 O2 126.4(4) 1_555 1_555 3_555
O2 Lu1 O3 69.1(5) 1_555 1_555 1_555
O2 Lu1 O3 79.9(5) 1_555 1_555 10_555
O2 Lu1 O3 149.0(4) 1_555 1_555 3_555
O2 Lu1 O3 71.0(4) 1_555 1_555 13_555
O2 Lu1 O2 79.3(6) 10_555 1_555 1_555
O2 Lu1 O2 126.4(4) 10_555 1_555 3_555
O2 Lu1 O3 79.9(5) 10_555 1_555 1_555
O2 Lu1 O3 69.1(5) 10_555 1_555 10_555
O2 Lu1 O3 71.0(4) 10_555 1_555 3_555
O2 Lu1 O3 149.0(4) 10_555 1_555 13_555
O2 Lu1 O2 126.4(4) 13_555 1_555 10_555
O2 Lu1 O2 126.4(4) 13_555 1_555 1_555
O2 Lu1 O2 79.3(6) 13_555 1_555 3_555
O2 Lu1 O3 149.0(4) 13_555 1_555 1_555
O2 Lu1 O3 71.0(4) 13_555 1_555 10_555
O2 Lu1 O3 79.9(5) 13_555 1_555 3_555
O2 Lu1 O3 69.1(5) 13_555 1_555 13_555
O4 W1 O2 111.2(7) 1_555 1_555 1_555
O3 W1 O4 111.9(7) 15_555 1_555 1_555
O3 W1 O2 112.5(6) 15_555 1_555 1_555
O1 W1 O3 119.8(7) 1_555 1_555 15_555
O1 W1 O4 98.5(6) 1_555 1_555 1_555
O1 W1 O2 101.8(6) 1_555 1_555 1_555
O3 W1 O1 166.9(5) 1_555 1_555 1_555
O3 W1 O3 65.8(7) 1_555 1_555 15_555
O3 W1 O4 89.5(5) 1_555 1_555 1_555
O3 W1 O2 65.4(5) 1_555 1_555 1_555
O2 W1 O3 114.7(4) 14_555 1_555 1_555
O2 W1 O1 77.8(6) 14_555 1_555 1_555
O2 W1 O3 64.5(5) 14_555 1_555 15_555
O2 W1 O4 73.0(6) 14_555 1_555 1_555
O2 W1 O2 175.7(5) 14_555 1_555 1_555
Na1 O1 W1 151.8(9) 2_555 1_555 1_555
Na1 O1 Na1 100.8(6) 14_555 1_555 2_555
Na1 O1 W1 104.9(6) 14_555 1_555 1_555
O4 O1 Na1 137.5(7) 1_555 1_555 14_555
O4 O1 Na1 113.1(7) 1_555 1_555 2_555
O4 O1 W1 38.7(4) 1_555 1_555 1_555
O2 O1 O4 61.8(5) 1_555 1_555 1_555
O2 O1 Na1 103.8(6) 1_555 1_555 14_555
O2 O1 Na1 144.2(8) 1_555 1_555 2_555
O2 O1 W1 36.8(4) 1_555 1_555 1_555
O4 O1 O2 119.7(6) 16_546 1_555 1_555
O4 O1 O4 173.0(7) 16_546 1_555 1_555
O4 O1 Na1 49.4(4) 16_546 1_555 14_555
O4 O1 Na1 61.3(5) 16_546 1_555 2_555
O4 O1 W1 146.6(7) 16_546 1_555 1_555
O2 O1 O4 125.0(7) 14_555 1_555 16_546
O2 O1 O2 102.4(5) 14_555 1_555 1_555
O2 O1 O4 59.1(5) 14_555 1_555 1_555
O2 O1 Na1 89.3(6) 14_555 1_555 14_555
O2 O1 Na1 103.5(6) 14_555 1_555 2_555
O2 O1 W1 65.6(5) 14_555 1_555 1_555
O1 O1 O2 102.6(5) 12_555 1_555 14_555
O1 O1 O4 72.0(6) 12_555 1_555 16_546
O1 O1 O2 62.3(4) 12_555 1_555 1_555
O1 O1 O4 113.4(5) 12_555 1_555 1_555
O1 O1 Na1 41.9(4) 12_555 1_555 14_555
O1 O1 Na1 133.3(7) 12_555 1_555 2_555
O1 O1 W1 74.8(4) 12_555 1_555 1_555
O1 O1 O1 142.0(5) 14_555 1_555 12_555
O1 O1 O2 53.0(5) 14_555 1_555 14_555
O1 O1 O4 97.3(5) 14_555 1_555 16_546
O1 O1 O2 142.7(7) 14_555 1_555 1_555
O1 O1 O4 81.0(6) 14_555 1_555 1_555
O1 O1 Na1 103.3(5) 14_555 1_555 14_555
O1 O1 Na1 50.8(4) 14_555 1_555 2_555
O1 O1 W1 110.8(8) 14_555 1_555 1_555
Lu1 O2 W1 131.2(7) 1_555 1_555 1_555
Na1 O2 Lu1 97.9(5) 8_455 1_555 1_555
Na1 O2 W1 124.6(7) 8_455 1_555 1_555
O3 O2 Na1 146.5(7) 1_555 1_555 8_455
O3 O2 Lu1 53.5(4) 1_555 1_555 1_555
O3 O2 W1 78.1(6) 1_555 1_555 1_555
O3 O2 O3 79.0(5) 13_555 1_555 1_555
O3 O2 Na1 97.8(6) 13_555 1_555 8_455
O3 O2 Lu1 52.6(4) 13_555 1_555 1_555
O3 O2 W1 130.2(8) 13_555 1_555 1_555
O1 O2 O3 132.7(7) 1_555 1_555 13_555
O1 O2 O3 119.4(7) 1_555 1_555 1_555
O1 O2 Na1 87.5(5) 1_555 1_555 8_455
O1 O2 Lu1 172.0(6) 1_555 1_555 1_555
O1 O2 W1 41.4(4) 1_555 1_555 1_555
O4 O2 O1 58.2(5) 1_555 1_555 1_555
O4 O2 O3 151.6(7) 1_555 1_555 13_555
O4 O2 O3 74.1(5) 1_555 1_555 1_555
O4 O2 Na1 109.6(6) 1_555 1_555 8_455
O4 O2 Lu1 114.1(6) 1_555 1_555 1_555
O4 O2 W1 34.6(4) 1_555 1_555 1_555
W1 O2 O4 149.1(6) 12_555 1_555 1_555
W1 O2 O1 95.9(5) 12_555 1_555 1_555
W1 O2 O3 39.2(4) 12_555 1_555 13_555
W1 O2 O3 110.8(5) 12_555 1_555 1_555
W1 O2 Na1 83.4(4) 12_555 1_555 8_455
W1 O2 Lu1 90.6(4) 12_555 1_555 1_555
W1 O2 W1 114.9(6) 12_555 1_555 1_555
O4 O2 W1 34.9(3) 12_555 1_555 12_555
O4 O2 O4 140.5(7) 12_555 1_555 1_555
O4 O2 O1 85.0(5) 12_555 1_555 1_555
O4 O2 O3 64.7(5) 12_555 1_555 13_555
O4 O2 O3 143.4(6) 12_555 1_555 1_555
O4 O2 Na1 49.9(4) 12_555 1_555 8_455
O4 O2 Lu1 103.0(5) 12_555 1_555 1_555
O4 O2 W1 122.0(7) 12_555 1_555 1_555
O3 O2 O4 76.1(5) 10_555 1_555 12_555
O3 O2 W1 90.8(5) 10_555 1_555 12_555
O3 O2 O4 119.3(6) 10_555 1_555 1_555
O3 O2 O1 135.8(7) 10_555 1_555 1_555
O3 O2 O3 73.1(5) 10_555 1_555 13_555
O3 O2 O3 98.2(6) 10_555 1_555 1_555
O3 O2 Na1 50.0(4) 10_555 1_555 8_455
O3 O2 Lu1 48.4(4) 10_555 1_555 1_555
O3 O2 W1 153.8(7) 10_555 1_555 1_555
O3 O2 O3 154.4(6) 15_555 1_555 10_555
O3 O2 O4 120.7(6) 15_555 1_555 12_555
O3 O2 W1 94.7(5) 15_555 1_555 12_555
O3 O2 O4 61.7(5) 15_555 1_555 1_555
O3 O2 O1 68.5(5) 15_555 1_555 1_555
O3 O2 O3 95.8(6) 15_555 1_555 13_555
O3 O2 O3 56.4(6) 15_555 1_555 1_555
O3 O2 Na1 155.6(6) 15_555 1_555 8_455
O3 O2 Lu1 106.4(5) 15_555 1_555 1_555
O3 O2 W1 35.5(4) 15_555 1_555 1_555
O2 O2 O3 111.0(7) 10_555 1_555 15_555
O2 O2 O3 51.9(5) 10_555 1_555 10_555
O2 O2 O4 127.4(8) 10_555 1_555 12_555
O2 O2 W1 137.3(5) 10_555 1_555 12_555
O2 O2 O4 73.0(5) 10_555 1_555 1_555
O2 O2 O1 124.7(4) 10_555 1_555 1_555
O2 O2 O3 102.6(4) 10_555 1_555 13_555
O2 O2 O3 63.1(5) 10_555 1_555 1_555
O2 O2 Na1 85.6(7) 10_555 1_555 8_455
O2 O2 Lu1 50.4(3) 10_555 1_555 1_555
O2 O2 W1 105.3(6) 10_555 1_555 1_555
O1 O2 O2 169.4(4) 12_555 1_555 10_555
O1 O2 O3 66.4(5) 12_555 1_555 15_555
O1 O2 O3 126.2(6) 12_555 1_555 10_555
O1 O2 O4 54.3(5) 12_555 1_555 12_555
O1 O2 W1 36.6(3) 12_555 1_555 12_555
O1 O2 O4 112.5(6) 12_555 1_555 1_555
O1 O2 O1 64.7(4) 12_555 1_555 1_555
O1 O2 O3 68.1(5) 12_555 1_555 13_555
O1 O2 O3 109.0(6) 12_555 1_555 1_555
O1 O2 Na1 100.3(5) 12_555 1_555 8_455
O1 O2 Lu1 119.7(5) 12_555 1_555 1_555
O1 O2 W1 78.6(6) 12_555 1_555 1_555
Lu1 O3 W1 130.2(6) 1_555 1_555 15_555
Na1 O3 Lu1 105.6(6) 15_555 1_555 1_555
Na1 O3 W1 116.6(7) 15_555 1_555 15_555
O2 O3 Na1 98.4(6) 1_555 1_555 15_555
O2 O3 Lu1 57.4(5) 1_555 1_555 1_555
O2 O3 W1 133.8(8) 1_555 1_555 15_555
O3 O3 O2 68.7(6) 15_555 1_555 1_555
O3 O3 Na1 103.1(7) 15_555 1_555 15_555
O3 O3 Lu1 121.4(9) 15_555 1_555 1_555
O3 O3 W1 74.4(8) 15_555 1_555 15_555
O2 O3 O3 127.7(8) 3_555 1_555 15_555
O2 O3 O2 105.4(7) 3_555 1_555 1_555
O2 O3 Na1 128.7(7) 3_555 1_555 15_555
O2 O3 Lu1 56.4(4) 3_555 1_555 1_555
O2 O3 W1 76.3(5) 3_555 1_555 15_555
W1 O3 O2 137.4(6) 1_555 1_555 3_555
W1 O3 O3 39.8(4) 1_555 1_555 15_555
W1 O3 O2 36.5(3) 1_555 1_555 1_555
W1 O3 Na1 85.2(4) 1_555 1_555 15_555
W1 O3 Lu1 93.7(5) 1_555 1_555 1_555
W1 O3 W1 114.2(7) 1_555 1_555 15_555
O2 O3 W1 83.1(4) 10_555 1_555 1_555
O2 O3 O2 96.5(6) 10_555 1_555 3_555
O2 O3 O3 122.5(8) 10_555 1_555 15_555
O2 O3 O2 65.0(6) 10_555 1_555 1_555
O2 O3 Na1 54.4(4) 10_555 1_555 15_555
O2 O3 Lu1 51.7(4) 10_555 1_555 1_555
O2 O3 W1 161.0(7) 10_555 1_555 15_555
O2 O3 O2 148.4(5) 15_555 1_555 10_555
O2 O3 W1 91.1(5) 15_555 1_555 1_555
O2 O3 O2 108.3(6) 15_555 1_555 3_555
O2 O3 O3 54.9(6) 15_555 1_555 15_555
O2 O3 O2 123.6(6) 15_555 1_555 1_555
O2 O3 Na1 94.2(5) 15_555 1_555 15_555
O2 O3 Lu1 159.9(6) 15_555 1_555 1_555
O2 O3 W1 32.0(4) 15_555 1_555 15_555
O4 O3 O2 56.8(5) 15_555 1_555 15_555
O4 O3 O2 154.5(7) 15_555 1_555 10_555
O4 O3 W1 104.6(5) 15_555 1_555 1_555
O4 O3 O2 61.2(5) 15_555 1_555 3_555
O4 O3 O3 71.0(7) 15_555 1_555 15_555
O4 O3 O2 106.9(6) 15_555 1_555 1_555
O4 O3 Na1 149.0(7) 15_555 1_555 15_555
O4 O3 Lu1 103.1(5) 15_555 1_555 1_555
O4 O3 W1 32.5(4) 15_555 1_555 15_555
Na1 O4 W1 125.0(9) 5_566 1_555 1_555
Na2 O4 Na1 101.2(6) 1_555 1_555 5_566
Na2 O4 W1 120.2(8) 1_555 1_555 1_555
Na1 O4 Na2 113.2(6) 15_555 1_555 1_555
Na1 O4 Na1 89.8(6) 15_555 1_555 5_566
Na1 O4 W1 103.5(6) 15_555 1_555 1_555
O1 O4 Na1 144.7(7) 1_555 1_555 15_555
O1 O4 Na2 85.2(6) 1_555 1_555 1_555
O1 O4 Na1 117.0(7) 1_555 1_555 5_566
O1 O4 W1 42.9(4) 1_555 1_555 1_555
O2 O4 O1 60.0(5) 1_555 1_555 1_555
O2 O4 Na1 85.9(5) 1_555 1_555 15_555
O2 O4 Na2 102.9(6) 1_555 1_555 1_555
O2 O4 Na1 155.2(8) 1_555 1_555 5_566
O2 O4 W1 34.1(4) 1_555 1_555 1_555
O2 O4 O2 106.3(7) 14_555 1_555 1_555
O2 O4 O1 66.5(6) 14_555 1_555 1_555
O2 O4 Na1 120.9(7) 14_555 1_555 15_555
O2 O4 Na2 119.3(6) 14_555 1_555 1_555
O2 O4 Na1 55.9(5) 14_555 1_555 5_566
O2 O4 W1 72.2(6) 14_555 1_555 1_555
O1 O4 O2 106.4(7) 16_556 1_555 14_555
O1 O4 O2 129.2(7) 16_556 1_555 1_555
O1 O4 O1 170.6(7) 16_556 1_555 1_555
O1 O4 Na1 43.8(4) 16_556 1_555 15_555
O1 O4 Na2 93.6(6) 16_556 1_555 1_555
O1 O4 Na1 54.1(5) 16_556 1_555 5_566
O1 O4 W1 142.7(8) 16_556 1_555 1_555
O3 O4 O1 112.5(6) 15_555 1_555 16_556
O3 O4 O2 54.1(5) 15_555 1_555 14_555
O3 O4 O2 61.5(5) 15_555 1_555 1_555
O3 O4 O1 69.0(5) 15_555 1_555 1_555
O3 O4 Na1 87.7(5) 15_555 1_555 15_555
O3 O4 Na2 153.9(7) 15_555 1_555 1_555
O3 O4 Na1 94.0(7) 15_555 1_555 5_566
O3 O4 W1 35.6(4) 15_555 1_555 1_555

_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    5.82
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     powder
_pd_char_colour                  colourless
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_diffrn_measurement_device_type  'Seifert 3003 TT'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    300(3)
_diffrn_ambient_temperature      300(3)
_refine_ls_R_I_factor            0.0163
_refine_ls_shift/su_max          0.001
_pd_meas_number_of_points        11501
_pd_proc_number_of_points        11501
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'GE METEOR 1D line detector'
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.024
_pd_proc_ls_prof_wR_factor       0.036
_refine_special_details          'Rietveld Refinement'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    model
_computing_structure_refinement  'TOPAS 5'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  Chebychev
_refine_ls_number_parameters     49
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Ce(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986870'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium cerium tetratungstate'
_chemical_formula_structural     'Na5 Ce (W O4)4'
_chemical_formula_moiety         'Na5 O16 Ce1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_formula_sum            'Ce Na5 O16 W4'
_chemical_formula_weight         1246.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.5857(3)
_cell_length_b                   11.5857(3)
_cell_length_c                   11.5247(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1546.94(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      2.493
_cell_measurement_theta_max      29.415

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.352
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   0.6678
_exptl_transmission_factor_max   0.7478
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    32.736
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9235
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         29.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             1062
_reflns_number_gt                1008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+124.5303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1062
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_restrained_S_all      1.342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.81951(3) 0.65394(3) 0.10935(3) 0.00927(12) Uani 1 1 d . . . . .
Ce1 Ce 0.5000 0.7500 0.1250 0.00766(19) Uani 1 4 d S T P . .
Na1 Na 0.8776(4) 0.4559(4) -0.1582(4) 0.0162(8) Uani 1 1 d . . . . .
Na2 Na 1.0000 0.7500 -0.1250 0.025(2) Uani 1 4 d S T P . .
O1 O 0.8503(7) 0.7786(7) 0.0255(7) 0.0166(14) Uani 1 1 d . . . . .
O2 O 0.8201(7) 0.5345(7) 0.0138(6) 0.0166(14) Uani 1 1 d . . . . .
O3 O 0.9390(6) 0.6349(6) 0.2061(6) 0.0134(13) Uani 1 1 d . . . . .
O4 O 0.6847(6) 0.6632(7) 0.1869(6) 0.0147(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.768(7) . ?
W1 O1 1.775(7) . ?
W1 O3 1.791(7) . ?
W1 O4 1.803(7) . ?
W1 Na1 3.523(4) 8_454 ?
W1 Na2 3.5925(4) . ?
W1 Na1 3.607(5) 14 ?
W1 Na1 3.676(4) 11_675 ?
Ce1 O3 2.463(7) 13_665 ?
Ce1 O3 2.463(7) 4_464 ?
Ce1 O3 2.463(7) 7_544 ?
Ce1 O3 2.463(7) 10_556 ?
Ce1 O4 2.470(7) . ?
Ce1 O4 2.470(7) 15_565 ?
Ce1 O4 2.470(7) 12_766 ?
Ce1 O4 2.470(7) 6_564 ?
Ce1 Na1 3.734(4) 16_655 ?
Ce1 Na1 3.734(4) 5_455 ?
Ce1 Na1 3.734(4) 2_665 ?
Ce1 Na1 3.734(4) 11_675 ?
Na1 O2 2.281(8) . ?
Na1 O4 2.369(8) 2_664 ?
Na1 O1 2.409(8) 16_755 ?
Na1 O3 2.435(8) 9_765 ?
Na1 O2 2.467(9) 7_544 ?
Na1 O1 2.581(9) 14_545 ?
Na1 W1 3.523(4) 7_544 ?
Na1 W1 3.607(5) 14_545 ?
Na1 Na1 3.632(4) 8_454 ?
Na1 Na1 3.632(4) 7_544 ?
Na1 W1 3.676(4) 16_755 ?
Na1 Na2 3.710(5) . ?
Na2 O1 2.475(8) 16_755 ?
Na2 O1 2.475(8) 6_664 ?
Na2 O1 2.475(8) 11_675 ?
Na2 O1 2.475(8) . ?
Na2 W1 3.5924(4) 6_664 ?
Na2 W1 3.5924(4) 16_755 ?
Na2 W1 3.5924(4) 11_675 ?
Na2 Na1 3.710(5) 6_664 ?
Na2 Na1 3.710(5) 16_755 ?
Na2 Na1 3.710(5) 11_675 ?
O1 Na1 2.409(8) 11_675 ?
O1 Na1 2.581(9) 14 ?
O2 Na1 2.467(9) 8_454 ?
O3 Na1 2.434(8) 9_765 ?
O3 Ce1 2.463(7) 13_665 ?
O4 Na1 2.369(8) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 W1 O1 107.3(4) . . ?
O2 W1 O3 106.7(3) . . ?
O1 W1 O3 106.5(3) . . ?
O2 W1 O4 111.0(4) . . ?
O1 W1 O4 113.3(3) . . ?
O3 W1 O4 111.6(3) . . ?
O2 W1 Na1 40.6(3) . 8_454 ?
O1 W1 Na1 142.9(3) . 8_454 ?
O3 W1 Na1 102.1(2) . 8_454 ?
O4 W1 Na1 76.1(3) . 8_454 ?
O2 W1 Na2 76.8(3) . . ?
O1 W1 Na2 38.9(3) . . ?
O3 W1 Na2 93.2(2) . . ?
O4 W1 Na2 149.2(2) . . ?
Na1 W1 Na2 117.46(7) 8_454 . ?
O2 W1 Na1 148.8(3) . 14 ?
O1 W1 Na1 42.1(3) . 14 ?
O3 W1 Na1 83.0(2) . 14 ?
O4 W1 Na1 91.5(3) . 14 ?
Na1 W1 Na1 167.60(10) 8_454 14 ?
Na2 W1 Na1 73.04(7) . 14 ?
O2 W1 Na1 98.5(3) . 11_675 ?
O1 W1 Na1 33.7(3) . 11_675 ?
O3 W1 Na1 139.0(2) . 11_675 ?
O4 W1 Na1 87.8(2) . 11_675 ?
Na1 W1 Na1 117.87(9) 8_454 11_675 ?
Na2 W1 Na1 61.38(7) . 11_675 ?
Na1 W1 Na1 59.82(10) 14 11_675 ?
O3 Ce1 O3 128.6(2) 13_665 4_464 ?
O3 Ce1 O3 128.6(2) 13_665 7_544 ?
O3 Ce1 O3 75.6(3) 4_464 7_544 ?
O3 Ce1 O3 75.6(3) 13_665 10_556 ?
O3 Ce1 O3 128.6(2) 4_464 10_556 ?
O3 Ce1 O3 128.6(2) 7_544 10_556 ?
O3 Ce1 O4 75.1(2) 13_665 . ?
O3 Ce1 O4 144.5(2) 4_464 . ?
O3 Ce1 O4 69.0(2) 7_544 . ?
O3 Ce1 O4 78.5(2) 10_556 . ?
O3 Ce1 O4 144.5(2) 13_665 15_565 ?
O3 Ce1 O4 78.5(2) 4_464 15_565 ?
O3 Ce1 O4 75.1(2) 7_544 15_565 ?
O3 Ce1 O4 69.0(2) 10_556 15_565 ?
O4 Ce1 O4 94.79(9) . 15_565 ?
O3 Ce1 O4 69.0(2) 13_665 12_766 ?
O3 Ce1 O4 75.1(2) 4_464 12_766 ?
O3 Ce1 O4 78.5(2) 7_544 12_766 ?
O3 Ce1 O4 144.5(2) 10_556 12_766 ?
O4 Ce1 O4 94.79(9) . 12_766 ?
O4 Ce1 O4 146.4(3) 15_565 12_766 ?
O3 Ce1 O4 78.5(2) 13_665 6_564 ?
O3 Ce1 O4 69.0(2) 4_464 6_564 ?
O3 Ce1 O4 144.5(2) 7_544 6_564 ?
O3 Ce1 O4 75.1(2) 10_556 6_564 ?
O4 Ce1 O4 146.4(3) . 6_564 ?
O4 Ce1 O4 94.79(9) 15_565 6_564 ?
O4 Ce1 O4 94.79(9) 12_766 6_564 ?
O3 Ce1 Na1 156.59(18) 13_665 16_655 ?
O3 Ce1 Na1 40.03(18) 4_464 16_655 ?
O3 Ce1 Na1 73.04(18) 7_544 16_655 ?
O3 Ce1 Na1 98.03(19) 10_556 16_655 ?
O4 Ce1 Na1 126.32(19) . 16_655 ?
O4 Ce1 Na1 38.52(18) 15_565 16_655 ?
O4 Ce1 Na1 113.32(18) 12_766 16_655 ?
O4 Ce1 Na1 78.13(18) 6_564 16_655 ?
O3 Ce1 Na1 40.03(18) 13_665 5_455 ?
O3 Ce1 Na1 98.03(19) 4_464 5_455 ?
O3 Ce1 Na1 156.59(18) 7_544 5_455 ?
O3 Ce1 Na1 73.04(18) 10_556 5_455 ?
O4 Ce1 Na1 113.32(18) . 5_455 ?
O4 Ce1 Na1 126.32(19) 15_565 5_455 ?
O4 Ce1 Na1 78.13(18) 12_766 5_455 ?
O4 Ce1 Na1 38.52(18) 6_564 5_455 ?
Na1 Ce1 Na1 116.59(7) 16_655 5_455 ?
O3 Ce1 Na1 73.04(18) 13_665 2_665 ?
O3 Ce1 Na1 156.59(18) 4_464 2_665 ?
O3 Ce1 Na1 98.03(19) 7_544 2_665 ?
O3 Ce1 Na1 40.03(18) 10_556 2_665 ?
O4 Ce1 Na1 38.52(18) . 2_665 ?
O4 Ce1 Na1 78.13(18) 15_565 2_665 ?
O4 Ce1 Na1 126.32(19) 12_766 2_665 ?
O4 Ce1 Na1 113.32(18) 6_564 2_665 ?
Na1 Ce1 Na1 116.59(7) 16_655 2_665 ?
Na1 Ce1 Na1 96.01(13) 5_455 2_665 ?
O3 Ce1 Na1 98.03(19) 13_665 11_675 ?
O3 Ce1 Na1 73.04(18) 4_464 11_675 ?
O3 Ce1 Na1 40.03(18) 7_544 11_675 ?
O3 Ce1 Na1 156.59(18) 10_556 11_675 ?
O4 Ce1 Na1 78.13(18) . 11_675 ?
O4 Ce1 Na1 113.32(18) 15_565 11_675 ?
O4 Ce1 Na1 38.52(18) 12_766 11_675 ?
O4 Ce1 Na1 126.32(19) 6_564 11_675 ?
Na1 Ce1 Na1 96.01(13) 16_655 11_675 ?
Na1 Ce1 Na1 116.59(7) 5_455 11_675 ?
Na1 Ce1 Na1 116.59(7) 2_665 11_675 ?
O2 Na1 O4 143.0(3) . 2_664 ?
O2 Na1 O1 110.0(3) . 16_755 ?
O4 Na1 O1 96.9(3) 2_664 16_755 ?
O2 Na1 O3 128.6(3) . 9_765 ?
O4 Na1 O3 81.0(3) 2_664 9_765 ?
O1 Na1 O3 77.2(3) 16_755 9_765 ?
O2 Na1 O2 83.1(2) . 7_544 ?
O4 Na1 O2 78.8(3) 2_664 7_544 ?
O1 Na1 O2 76.5(3) 16_755 7_544 ?
O3 Na1 O2 144.5(3) 9_765 7_544 ?
O2 Na1 O1 76.5(3) . 14_545 ?
O4 Na1 O1 86.9(3) 2_664 14_545 ?
O1 Na1 O1 160.1(3) 16_755 14_545 ?
O3 Na1 O1 84.1(3) 9_765 14_545 ?
O2 Na1 O1 123.3(3) 7_544 14_545 ?
O2 Na1 W1 62.0(2) . 7_544 ?
O4 Na1 W1 88.8(2) 2_664 7_544 ?
O1 Na1 W1 101.0(2) 16_755 7_544 ?
O3 Na1 W1 169.3(2) 9_765 7_544 ?
O2 Na1 W1 27.83(17) 7_544 7_544 ?
O1 Na1 W1 98.6(2) 14_545 7_544 ?
O2 Na1 W1 101.4(2) . 14_545 ?
O4 Na1 W1 59.7(2) 2_664 14_545 ?
O1 Na1 W1 147.7(2) 16_755 14_545 ?
O3 Na1 W1 77.2(2) 9_765 14_545 ?
O2 Na1 W1 115.8(2) 7_544 14_545 ?
O1 Na1 W1 27.45(17) 14_545 14_545 ?
W1 Na1 W1 100.41(11) 7_544 14_545 ?
O2 Na1 Na1 42.0(2) . 8_454 ?
O4 Na1 Na1 106.0(2) 2_664 8_454 ?
O1 Na1 Na1 151.3(2) 16_755 8_454 ?
O3 Na1 Na1 122.9(2) 9_765 8_454 ?
O2 Na1 Na1 90.8(2) 7_544 8_454 ?
O1 Na1 Na1 41.5(2) 14_545 8_454 ?
W1 Na1 Na1 63.06(8) 7_544 8_454 ?
W1 Na1 Na1 61.03(12) 14_545 8_454 ?
O2 Na1 Na1 113.1(3) . 7_544 ?
O4 Na1 Na1 68.92(19) 2_664 7_544 ?
O1 Na1 Na1 45.2(2) 16_755 7_544 ?
O3 Na1 Na1 106.8(2) 9_765 7_544 ?
O2 Na1 Na1 38.25(18) 7_544 7_544 ?
O1 Na1 Na1 150.9(2) 14_545 7_544 ?
W1 Na1 Na1 66.07(9) 7_544 7_544 ?
W1 Na1 Na1 127.25(11) 14_545 7_544 ?
Na1 Na1 Na1 128.99(9) 8_454 7_544 ?
O2 Na1 W1 127.3(3) . 16_755 ?
O4 Na1 W1 86.7(2) 2_664 16_755 ?
O1 Na1 W1 24.10(19) 16_755 16_755 ?
O3 Na1 W1 53.89(19) 9_765 16_755 ?
O2 Na1 W1 95.9(2) 7_544 16_755 ?
O1 Na1 W1 138.0(2) 14_545 16_755 ?
W1 Na1 W1 122.68(12) 7_544 16_755 ?
W1 Na1 W1 125.04(12) 14_545 16_755 ?
Na1 Na1 W1 166.56(12) 8_454 16_755 ?
Na1 Na1 W1 59.14(11) 7_544 16_755 ?
O2 Na1 Na2 69.8(2) . . ?
O4 Na1 Na2 136.8(2) 2_664 . ?
O1 Na1 Na2 41.2(2) 16_755 . ?
O3 Na1 Na2 95.0(2) 9_765 . ?
O2 Na1 Na2 80.6(2) 7_544 . ?
O1 Na1 Na2 135.8(2) 14_545 . ?
W1 Na1 Na2 90.28(10) 7_544 . ?
W1 Na1 Na2 161.07(13) 14_545 . ?
Na1 Na1 Na2 111.84(9) 8_454 . ?
Na1 Na1 Na2 71.38(13) 7_544 . ?
W1 Na1 Na2 58.20(7) 16_755 . ?
O1 Na2 O1 119.4(2) 16_755 6_664 ?
O1 Na2 O1 91.0(3) 16_755 11_675 ?
O1 Na2 O1 119.4(2) 6_664 11_675 ?
O1 Na2 O1 119.4(2) 16_755 . ?
O1 Na2 O1 91.0(3) 6_664 . ?
O1 Na2 O1 119.4(2) 11_675 . ?
O1 Na2 W1 145.27(18) 16_755 6_664 ?
O1 Na2 W1 26.73(17) 6_664 6_664 ?
O1 Na2 W1 103.39(17) 11_675 6_664 ?
O1 Na2 W1 80.78(18) . 6_664 ?
O1 Na2 W1 26.73(17) 16_755 16_755 ?
O1 Na2 W1 103.39(17) 6_664 16_755 ?
O1 Na2 W1 80.78(18) 11_675 16_755 ?
O1 Na2 W1 145.27(18) . 16_755 ?
W1 Na2 W1 124.416(7) 6_664 16_755 ?
O1 Na2 W1 80.78(18) 16_755 11_675 ?
O1 Na2 W1 145.27(18) 6_664 11_675 ?
O1 Na2 W1 26.73(17) 11_675 11_675 ?
O1 Na2 W1 103.39(17) . 11_675 ?
W1 Na2 W1 124.416(7) 6_664 11_675 ?
W1 Na2 W1 82.508(12) 16_755 11_675 ?
O1 Na2 W1 103.39(17) 16_755 . ?
O1 Na2 W1 80.78(18) 6_664 . ?
O1 Na2 W1 145.27(18) 11_675 . ?
O1 Na2 W1 26.73(17) . . ?
W1 Na2 W1 82.507(12) 6_664 . ?
W1 Na2 W1 124.416(7) 16_755 . ?
W1 Na2 W1 124.416(7) 11_675 . ?
O1 Na2 Na1 39.91(18) 16_755 . ?
O1 Na2 Na1 102.54(19) 6_664 . ?
O1 Na2 Na1 128.50(18) 11_675 . ?
O1 Na2 Na1 85.84(19) . . ?
W1 Na2 Na1 125.77(7) 6_664 . ?
W1 Na2 Na1 60.42(6) 16_755 . ?
W1 Na2 Na1 109.79(7) 11_675 . ?
W1 Na2 Na1 64.57(6) . . ?
O1 Na2 Na1 128.50(18) 16_755 6_664 ?
O1 Na2 Na1 85.84(19) 6_664 6_664 ?
O1 Na2 Na1 39.91(18) 11_675 6_664 ?
O1 Na2 Na1 102.54(19) . 6_664 ?
W1 Na2 Na1 64.57(6) 6_664 6_664 ?
W1 Na2 Na1 109.79(7) 16_755 6_664 ?
W1 Na2 Na1 60.42(6) 11_675 6_664 ?
W1 Na2 Na1 125.77(7) . 6_664 ?
Na1 Na2 Na1 168.16(13) . 6_664 ?
O1 Na2 Na1 85.84(19) 16_755 16_755 ?
O1 Na2 Na1 39.91(18) 6_664 16_755 ?
O1 Na2 Na1 102.54(19) 11_675 16_755 ?
O1 Na2 Na1 128.50(18) . 16_755 ?
W1 Na2 Na1 60.42(6) 6_664 16_755 ?
W1 Na2 Na1 64.57(6) 16_755 16_755 ?
W1 Na2 Na1 125.77(7) 11_675 16_755 ?
W1 Na2 Na1 109.79(7) . 16_755 ?
Na1 Na2 Na1 90.610(13) . 16_755 ?
Na1 Na2 Na1 90.610(13) 6_664 16_755 ?
O1 Na2 Na1 102.54(19) 16_755 11_675 ?
O1 Na2 Na1 128.50(18) 6_664 11_675 ?
O1 Na2 Na1 85.84(19) 11_675 11_675 ?
O1 Na2 Na1 39.91(18) . 11_675 ?
W1 Na2 Na1 109.79(7) 6_664 11_675 ?
W1 Na2 Na1 125.77(7) 16_755 11_675 ?
W1 Na2 Na1 64.57(6) 11_675 11_675 ?
W1 Na2 Na1 60.42(6) . 11_675 ?
Na1 Na2 Na1 90.609(13) . 11_675 ?
Na1 Na2 Na1 90.610(13) 6_664 11_675 ?
Na1 Na2 Na1 168.16(13) 16_755 11_675 ?
W1 O1 Na1 122.2(4) . 11_675 ?
W1 O1 Na2 114.4(4) . . ?
Na1 O1 Na2 98.9(3) 11_675 . ?
W1 O1 Na1 110.5(4) . 14 ?
Na1 O1 Na1 93.4(3) 11_675 14 ?
Na2 O1 Na1 115.9(3) . 14 ?
W1 O2 Na1 148.7(5) . . ?
W1 O2 Na1 111.5(4) . 8_454 ?
Na1 O2 Na1 99.7(3) . 8_454 ?
W1 O3 Na1 125.9(4) . 9_765 ?
W1 O3 Ce1 130.3(4) . 13_665 ?
Na1 O3 Ce1 99.4(3) 9_765 13_665 ?
W1 O4 Na1 127.1(4) . 2_665 ?
W1 O4 Ce1 129.2(4) . . ?
Na1 O4 Ce1 101.0(3) 2_665 . ?

_refine_diff_density_max         2.157
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.357

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5LaWO44
_database_code_depnum_ccdc_archive 'CCDC 1986874'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD002_Na5LaWO44           
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: RESPONSE: An unreasonable high value was determined by TOPAS for R exp. Consequently, both R exp and chi were omitted in the data set.
;
# Added during the CSD deposition process: Thursday 27 February 2020 12:33 PM
# end Validation Reply Form


_chemical_name_mineral           Na5La(WO4)4
_chemical_formula_weight         1245.21
_chemical_name_systematic        'pentasodium lanthanum tetratungstate'
_chemical_formula_structural     'Na5 La (W O4)4'
_chemical_formula_sum            'Na5 O16 La1 W4'
_chemical_formula_moiety         'Na5 O16 La1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_chemical_melting_point          988
_cell_length_a                   11.63319(11)
_cell_length_b                   11.63319(11)
_cell_length_c                   11.54299(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1562.13(3)
_cell_formula_units_Z            4
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_shelx_F_squared_multiplier      1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y+1/4, x+1/4, -z+1/4 '
'-y-1/4, x+1/4, z+1/4 '
'y+1/4, -x-1/4, -z-1/4 '
'y-1/4, -x-1/4, z-1/4 '
'-x, -y, -z '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-y-1/4, x-1/4, -z-1/4 '
'-y+1/4, x-1/4, z-1/4 '
'y-1/4, -x+1/4, -z+1/4 '
'y+1/4, -x+1/4, z+1/4 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na+1 16 0.3780(6) 0.0458(7) 0.1618(5) 1 1(11)
Na2 Na+1 4 0 0.25 0.625 1 1(11)
La1 La+3 4 0 0.25 0.125 1 1(11)
W1 W+6 16 0.17998(7) 0.15238(12) 0.39267(7) 1 1(11)
O1 O-2 16 0.1594(13) 0.0269(10) 0.4887(10) 1 1(11)
O2 O-2 16 0.0717(11) 0.1354(10) 0.2947(9) 1 1(11)
O3 O-2 16 0.1803(11) 0.3370(10) 0.1841(9) 1 1(11)
O4 O-2 16 0.1541(13) 0.2692(10) 0.4979(11) 1 1(11)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.213(13) 1_555 2_554
Na1 O4 2.289(15) 1_555 11_656
Na1 O3 2.342(13) 1_555 15_555
Na1 O2 2.533(15) 1_555 8_555
Na1 O1 2.561(15) 1_555 12_555
Na1 O4 2.858(14) 1_555 15_555
Na2 O4 2.326(14) 1_555 1_555
Na2 O4 2.326(14) 1_555 13_556
Na2 O4 2.326(14) 1_555 3_556
Na2 O4 2.326(14) 1_555 10_555
La1 O3 2.427(13) 1_555 3_555
La1 O3 2.427(13) 1_555 10_555
La1 O3 2.427(13) 1_555 13_555
La1 O3 2.427(13) 1_555 1_555
La1 O2 2.511(11) 1_555 1_555
La1 O2 2.511(11) 1_555 3_555
La1 O2 2.511(11) 1_555 10_555
La1 O2 2.511(11) 1_555 13_555
W1 O2 1.705(12) 1_555 1_555
W1 O1 1.847(12) 1_555 1_555
W1 O4 1.848(12) 1_555 1_555
W1 O3 1.855(12) 1_555 15_555
W1 O2 2.981(12) 1_555 14_555
O1 W1 1.847(12) 1_555 1_555
O1 Na1 2.213(13) 1_555 2_555
O1 Na1 2.561(15) 1_555 14_555
O1 O2 2.766(17) 1_555 1_555
O1 O4 2.820(16) 1_555 1_555
O1 O4 3.004(16) 1_555 16_546
O1 O3 3.154(17) 1_555 15_555
O2 W1 1.705(12) 1_555 1_555
O2 La1 2.511(11) 1_555 1_555
O2 Na1 2.533(15) 1_555 8_455
O2 O3 2.755(15) 1_555 13_555
O2 O1 2.766(17) 1_555 1_555
O2 O3 2.914(18) 1_555 15_555
O2 O4 2.943(19) 1_555 12_555
O2 O3 2.954(17) 1_555 1_555
O2 O4 2.973(17) 1_555 1_555
O2 W1 2.981(12) 1_555 12_555
O2 O2 3.14(2) 1_555 10_555
O3 W1 1.855(12) 1_555 15_555
O3 Na1 2.342(13) 1_555 15_555
O3 La1 2.427(13) 1_555 1_555
O3 O2 2.755(15) 1_555 3_555
O3 O2 2.914(18) 1_555 15_555
O3 O2 2.954(17) 1_555 1_555
O3 O3 3.01(2) 1_555 15_555
O3 O4 3.108(18) 1_555 15_555
O3 O1 3.154(17) 1_555 15_555
O4 W1 1.848(12) 1_555 1_555
O4 Na1 2.289(15) 1_555 5_566
O4 Na2 2.326(14) 1_555 1_555
O4 O1 2.820(16) 1_555 1_555
O4 Na1 2.858(14) 1_555 15_555
O4 O2 2.943(19) 1_555 14_555
O4 O2 2.973(17) 1_555 1_555
O4 O1 3.004(16) 1_555 16_556
O4 O3 3.108(18) 1_555 15_555
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 Na1 O1 103.8(6) 11_656 1_555 2_554
O3 Na1 O4 103.0(5) 15_555 1_555 11_656
O3 Na1 O1 148.4(6) 15_555 1_555 2_554
O2 Na1 O3 82.4(5) 8_555 1_555 15_555
O2 Na1 O4 75.0(5) 8_555 1_555 11_656
O2 Na1 O1 120.8(5) 8_555 1_555 2_554
O1 Na1 O2 144.4(4) 12_555 1_555 8_555
O1 Na1 O3 83.9(5) 12_555 1_555 15_555
O1 Na1 O4 76.3(5) 12_555 1_555 11_656
O1 Na1 O1 86.4(4) 12_555 1_555 2_554
O4 Na1 O1 126.8(5) 15_555 1_555 12_555
O4 Na1 O2 86.2(5) 15_555 1_555 8_555
O4 Na1 O3 90.8(5) 15_555 1_555 15_555
O4 Na1 O4 154.8(5) 15_555 1_555 11_656
O4 Na1 O1 71.4(4) 15_555 1_555 2_554
O4 Na2 O4 113.4(4) 13_556 1_555 1_555
O4 Na2 O4 101.8(7) 3_556 1_555 13_556
O4 Na2 O4 113.4(4) 3_556 1_555 1_555
O4 Na2 O4 113.4(4) 10_555 1_555 3_556
O4 Na2 O4 113.4(4) 10_555 1_555 13_556
O4 Na2 O4 101.8(7) 10_555 1_555 1_555
O3 La1 O3 94.52(14) 10_555 1_555 3_555
O3 La1 O3 94.52(14) 13_555 1_555 10_555
O3 La1 O3 147.4(5) 13_555 1_555 3_555
O3 La1 O3 94.52(14) 1_555 1_555 13_555
O3 La1 O3 147.4(5) 1_555 1_555 10_555
O3 La1 O3 94.52(14) 1_555 1_555 3_555
O2 La1 O3 73.5(4) 1_555 1_555 1_555
O2 La1 O3 67.8(4) 1_555 1_555 13_555
O2 La1 O3 81.2(4) 1_555 1_555 10_555
O2 La1 O3 144.7(4) 1_555 1_555 3_555
O2 La1 O2 127.5(3) 3_555 1_555 1_555
O2 La1 O3 67.8(4) 3_555 1_555 1_555
O2 La1 O3 81.2(4) 3_555 1_555 13_555
O2 La1 O3 144.7(4) 3_555 1_555 10_555
O2 La1 O3 73.5(4) 3_555 1_555 3_555
O2 La1 O2 127.5(3) 10_555 1_555 3_555
O2 La1 O2 77.5(5) 10_555 1_555 1_555
O2 La1 O3 81.2(4) 10_555 1_555 1_555
O2 La1 O3 144.7(4) 10_555 1_555 13_555
O2 La1 O3 73.5(4) 10_555 1_555 10_555
O2 La1 O3 67.8(4) 10_555 1_555 3_555
O2 La1 O2 127.5(3) 13_555 1_555 10_555
O2 La1 O2 77.5(5) 13_555 1_555 3_555
O2 La1 O2 127.5(3) 13_555 1_555 1_555
O2 La1 O3 144.7(4) 13_555 1_555 1_555
O2 La1 O3 73.5(4) 13_555 1_555 13_555
O2 La1 O3 67.8(4) 13_555 1_555 10_555
O2 La1 O3 81.2(4) 13_555 1_555 3_555
O1 W1 O2 102.2(6) 1_555 1_555 1_555
O4 W1 O1 99.5(5) 1_555 1_555 1_555
O4 W1 O2 113.6(6) 1_555 1_555 1_555
O3 W1 O4 114.1(6) 15_555 1_555 1_555
O3 W1 O1 116.9(6) 15_555 1_555 1_555
O3 W1 O2 109.8(5) 15_555 1_555 1_555
O2 W1 O3 64.6(4) 14_555 1_555 15_555
O2 W1 O4 70.7(5) 14_555 1_555 1_555
O2 W1 O1 80.2(5) 14_555 1_555 1_555
O2 W1 O2 174.3(6) 14_555 1_555 1_555
Na1 O1 W1 150.4(7) 2_555 1_555 1_555
Na1 O1 Na1 99.5(5) 14_555 1_555 2_555
Na1 O1 W1 105.5(6) 14_555 1_555 1_555
O2 O1 Na1 105.6(5) 1_555 1_555 14_555
O2 O1 Na1 146.4(7) 1_555 1_555 2_555
O2 O1 W1 37.0(3) 1_555 1_555 1_555
O4 O1 O2 64.3(5) 1_555 1_555 1_555
O4 O1 Na1 136.9(6) 1_555 1_555 14_555
O4 O1 Na1 110.1(6) 1_555 1_555 2_555
O4 O1 W1 40.3(4) 1_555 1_555 1_555
O4 O1 O4 174.3(5) 16_546 1_555 1_555
O4 O1 O2 119.3(6) 16_546 1_555 1_555
O4 O1 Na1 47.8(4) 16_546 1_555 14_555
O4 O1 Na1 64.4(4) 16_546 1_555 2_555
O4 O1 W1 145.3(6) 16_546 1_555 1_555
O3 O1 O4 123.0(5) 15_555 1_555 16_546
O3 O1 O4 62.4(4) 15_555 1_555 1_555
O3 O1 O2 58.5(4) 15_555 1_555 1_555
O3 O1 Na1 76.6(4) 15_555 1_555 14_555
O3 O1 Na1 151.5(6) 15_555 1_555 2_555
O3 O1 W1 31.6(3) 15_555 1_555 1_555
La1 O2 W1 134.6(6) 1_555 1_555 1_555
Na1 O2 La1 94.5(4) 8_455 1_555 1_555
Na1 O2 W1 125.0(6) 8_455 1_555 1_555
O3 O2 Na1 97.7(5) 13_555 1_555 8_455
O3 O2 La1 54.6(3) 13_555 1_555 1_555
O3 O2 W1 128.3(7) 13_555 1_555 1_555
O1 O2 O3 128.7(6) 1_555 1_555 13_555
O1 O2 Na1 88.8(5) 1_555 1_555 8_455
O1 O2 La1 175.0(5) 1_555 1_555 1_555
O1 O2 W1 40.7(4) 1_555 1_555 1_555
O3 O2 O1 67.4(5) 15_555 1_555 1_555
O3 O2 O3 92.7(5) 15_555 1_555 13_555
O3 O2 Na1 155.4(5) 15_555 1_555 8_455
O3 O2 La1 109.7(5) 15_555 1_555 1_555
O3 O2 W1 36.8(4) 15_555 1_555 1_555
O4 O2 O3 118.1(5) 12_555 1_555 15_555
O4 O2 O1 82.2(5) 12_555 1_555 1_555
O4 O2 O3 66.0(4) 12_555 1_555 13_555
O4 O2 Na1 48.7(4) 12_555 1_555 8_455
O4 O2 La1 102.9(5) 12_555 1_555 1_555
O4 O2 W1 119.5(6) 12_555 1_555 1_555
O3 O2 O4 143.2(5) 1_555 1_555 12_555
O3 O2 O3 61.7(5) 1_555 1_555 15_555
O3 O2 O1 123.7(6) 1_555 1_555 1_555
O3 O2 O3 77.2(4) 1_555 1_555 13_555
O3 O2 Na1 142.5(6) 1_555 1_555 8_455
O3 O2 La1 52.0(3) 1_555 1_555 1_555
O3 O2 W1 83.1(5) 1_555 1_555 1_555
O4 O2 O3 77.8(4) 1_555 1_555 1_555
O4 O2 O4 137.6(6) 1_555 1_555 12_555
O4 O2 O3 63.7(4) 1_555 1_555 15_555
O4 O2 O1 58.7(4) 1_555 1_555 1_555
O4 O2 O3 151.7(6) 1_555 1_555 13_555
O4 O2 Na1 110.2(5) 1_555 1_555 8_455
O4 O2 La1 116.4(5) 1_555 1_555 1_555
O4 O2 W1 34.7(4) 1_555 1_555 1_555
W1 O2 O4 148.4(5) 12_555 1_555 1_555
W1 O2 O3 109.8(4) 12_555 1_555 1_555
W1 O2 O4 36.3(3) 12_555 1_555 12_555
W1 O2 O3 92.1(4) 12_555 1_555 15_555
W1 O2 O1 94.2(4) 12_555 1_555 1_555
W1 O2 O3 37.5(3) 12_555 1_555 13_555
W1 O2 Na1 82.9(4) 12_555 1_555 8_455
W1 O2 La1 90.0(3) 12_555 1_555 1_555
W1 O2 W1 114.1(6) 12_555 1_555 1_555
O2 O2 W1 137.2(4) 10_555 1_555 12_555
O2 O2 O4 74.2(4) 10_555 1_555 1_555
O2 O2 O3 63.5(4) 10_555 1_555 1_555
O2 O2 O4 125.8(7) 10_555 1_555 12_555
O2 O2 O3 115.6(6) 10_555 1_555 15_555
O2 O2 O1 125.6(4) 10_555 1_555 1_555
O2 O2 O3 105.7(4) 10_555 1_555 13_555
O2 O2 Na1 82.9(5) 10_555 1_555 8_455
O2 O2 La1 51.3(3) 10_555 1_555 1_555
O2 O2 W1 107.1(6) 10_555 1_555 1_555
Na1 O3 W1 125.3(6) 15_555 1_555 15_555
La1 O3 Na1 101.9(5) 1_555 1_555 15_555
La1 O3 W1 130.6(6) 1_555 1_555 15_555
O2 O3 La1 57.6(4) 3_555 1_555 1_555
O2 O3 Na1 133.3(6) 3_555 1_555 15_555
O2 O3 W1 77.9(4) 3_555 1_555 15_555
O2 O3 O2 111.3(5) 15_555 1_555 3_555
O2 O3 La1 157.7(6) 15_555 1_555 1_555
O2 O3 Na1 99.1(5) 15_555 1_555 15_555
O2 O3 W1 33.4(3) 15_555 1_555 15_555
O2 O3 O2 118.3(5) 1_555 1_555 15_555
O2 O3 O2 104.1(6) 1_555 1_555 3_555
O2 O3 La1 54.6(3) 1_555 1_555 1_555
O2 O3 Na1 90.5(5) 1_555 1_555 15_555
O2 O3 W1 129.3(6) 1_555 1_555 15_555
O3 O3 O2 58.5(5) 15_555 1_555 1_555
O3 O3 O2 59.8(5) 15_555 1_555 15_555
O3 O3 O2 126.2(7) 15_555 1_555 3_555
O3 O3 La1 109.1(6) 15_555 1_555 1_555
O3 O3 Na1 99.4(6) 15_555 1_555 15_555
O3 O3 W1 79.3(6) 15_555 1_555 15_555
O4 O3 O3 74.9(5) 15_555 1_555 15_555
O4 O3 O2 104.0(5) 15_555 1_555 1_555
O4 O3 O2 59.1(4) 15_555 1_555 15_555
O4 O3 O2 59.9(4) 15_555 1_555 3_555
O4 O3 La1 100.4(5) 15_555 1_555 1_555
O4 O3 Na1 157.6(6) 15_555 1_555 15_555
O4 O3 W1 32.9(3) 15_555 1_555 15_555
O1 O3 O4 53.5(4) 15_555 1_555 15_555
O1 O3 O3 109.8(7) 15_555 1_555 15_555
O1 O3 O2 157.5(5) 15_555 1_555 1_555
O1 O3 O2 54.1(4) 15_555 1_555 15_555
O1 O3 O2 65.9(4) 15_555 1_555 3_555
O1 O3 La1 122.9(5) 15_555 1_555 1_555
O1 O3 Na1 111.1(5) 15_555 1_555 15_555
O1 O3 W1 31.5(3) 15_555 1_555 15_555
Na1 O4 W1 124.5(8) 5_566 1_555 1_555
Na2 O4 Na1 108.6(6) 1_555 1_555 5_566
Na2 O4 W1 118.0(6) 1_555 1_555 1_555
O1 O4 Na2 86.9(5) 1_555 1_555 1_555
O1 O4 Na1 121.5(6) 1_555 1_555 5_566
O1 O4 W1 40.2(3) 1_555 1_555 1_555
Na1 O4 O1 136.9(6) 15_555 1_555 1_555
Na1 O4 Na2 112.3(5) 15_555 1_555 1_555
Na1 O4 Na1 89.7(5) 15_555 1_555 5_566
Na1 O4 W1 98.7(5) 15_555 1_555 1_555
O2 O4 Na1 120.5(6) 14_555 1_555 15_555
O2 O4 O1 68.1(5) 14_555 1_555 1_555
O2 O4 Na2 123.7(5) 14_555 1_555 1_555
O2 O4 Na1 56.3(5) 14_555 1_555 5_566
O2 O4 W1 72.9(5) 14_555 1_555 1_555
O2 O4 O2 104.6(6) 1_555 1_555 14_555
O2 O4 Na1 81.0(4) 1_555 1_555 15_555
O2 O4 O1 57.0(4) 1_555 1_555 1_555
O2 O4 Na2 101.5(5) 1_555 1_555 1_555
O2 O4 Na1 149.9(7) 1_555 1_555 5_566
O2 O4 W1 31.7(3) 1_555 1_555 1_555
O1 O4 O2 124.7(5) 16_556 1_555 1_555
O1 O4 O2 109.3(6) 16_556 1_555 14_555
O1 O4 Na1 44.3(3) 16_556 1_555 15_555
O1 O4 O1 177.4(6) 16_556 1_555 1_555
O1 O4 Na2 94.6(5) 16_556 1_555 1_555
O1 O4 Na1 55.9(4) 16_556 1_555 5_566
O1 O4 W1 139.9(6) 16_556 1_555 1_555
O3 O4 O1 114.8(5) 15_555 1_555 16_556
O3 O4 O2 57.2(4) 15_555 1_555 1_555
O3 O4 O2 54.1(4) 15_555 1_555 14_555
O3 O4 Na1 86.8(4) 15_555 1_555 15_555
O3 O4 O1 64.1(4) 15_555 1_555 1_555
O3 O4 Na2 150.0(5) 15_555 1_555 1_555
O3 O4 Na1 93.9(6) 15_555 1_555 5_566
O3 O4 W1 33.0(4) 15_555 1_555 1_555


_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    5.295
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     powder
_pd_char_colour                  colourless
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_diffrn_measurement_device_type  'Seifert 3003 TT'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    300(3)
_diffrn_ambient_temperature      300(3)
_refine_ls_R_I_factor            0.0223
_refine_ls_shift/su_max          0.001
_pd_meas_number_of_points        11501
_pd_proc_number_of_points        11501
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'GE METEOR 1D line detector'
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0253
_pd_proc_ls_prof_wR_factor       0.0375
_refine_special_details          'Rietveld Refinement'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    model
_computing_structure_refinement  'TOPAS 5'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  Chebychev
_refine_ls_number_parameters     49

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5Nd(WO4)4
_database_code_depnum_ccdc_archive 'CCDC 1986871'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'pentasodium neodymium tetratungstate'
_chemical_formula_structural     'Na5 Nd (W O4)4'
_chemical_formula_moiety         'Na5 O16 Nd1 W4'
_chemical_formula_sum            'Na5 Nd O16 W4'
_chemical_formula_weight         1250.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.5589(4)
_cell_length_b                   11.5589(4)
_cell_length_c                   11.4722(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1532.78(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13470
_cell_measurement_theta_min      2.501
_cell_measurement_theta_max      33.497

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.419
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   0.5281
_exptl_transmission_factor_max   0.7472
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    33.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13470
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         33.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1504
_reflns_number_gt                1277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1504
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0362
_refine_ls_wR_factor_gt          0.0351
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 1.0000 0.7500 -0.1250 0.00692(8) Uani 1 4 d S T P . .
W1 W 0.68128(2) 0.34550(2) 0.11031(2) 0.00826(5) Uani 1 1 d . . . . .
Na1 Na 0.79542(14) 0.12884(15) -0.09329(16) 0.0155(3) Uani 1 1 d . . . . .
Na2 Na 0.5000 0.2500 -0.1250 0.0273(9) Uani 1 4 d S T P . .
O1 O 0.6494(3) 0.2215(2) 0.0255(2) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.6794(3) 0.4653(3) 0.0163(2) 0.0155(6) Uani 1 1 d . . . . .
O3 O 0.5613(2) 0.3646(2) 0.2068(2) 0.0123(6) Uani 1 1 d . . . . .
O4 O 0.8165(2) 0.3354(3) 0.1874(2) 0.0121(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O3 2.445(3) 2_664 ?
Nd1 O3 2.445(3) 15_665 ?
Nd1 O3 2.445(3) 12_766 ?
Nd1 O3 2.445(3) 5_554 ?
Nd1 O4 2.447(3) 4_564 ?
Nd1 O4 2.447(3) 7_544 ?
Nd1 O4 2.447(3) 14 ?
Nd1 O4 2.447(3) 9_765 ?
Nd1 Na1 3.7181(17) 9_765 ?
Nd1 Na1 3.7181(17) 7_544 ?
Nd1 Na1 3.7181(17) 4_564 ?
Nd1 Na1 3.7181(17) 14 ?
W1 O2 1.756(3) . ?
W1 O1 1.772(3) . ?
W1 O3 1.788(3) . ?
W1 O4 1.800(3) . ?
W1 Na1 3.5362(17) 14 ?
W1 Na1 3.5774(17) 3_545 ?
W1 Na2 3.59117(18) . ?
W1 Na1 3.6699(17) . ?
Na1 O2 2.291(3) 11_665 ?
Na1 O4 2.370(3) 12_756 ?
Na1 O1 2.419(3) . ?
Na1 O3 2.421(3) 7_544 ?
Na1 O2 2.480(3) 14_545 ?
Na1 O1 2.552(3) 4_554 ?
Na1 W1 3.5362(17) 14_545 ?
Na1 W1 3.5774(17) 4_554 ?
Na1 Na1 3.6349(15) 4_554 ?
Na1 Na1 3.6349(15) 3_545 ?
Na1 Na2 3.7087(17) . ?
Na2 O1 2.464(3) 11_665 ?
Na2 O1 2.464(3) 16_655 ?
Na2 O1 2.464(3) 6_554 ?
Na2 O1 2.464(3) . ?
Na2 W1 3.59114(18) 11_665 ?
Na2 W1 3.59114(18) 6_554 ?
Na2 W1 3.59114(18) 16_655 ?
Na2 Na1 3.7086(17) 11_665 ?
Na2 Na1 3.7086(17) 16_655 ?
Na2 Na1 3.7086(17) 6_554 ?
O1 Na1 2.552(3) 3_545 ?
O2 Na1 2.291(3) 16_655 ?
O2 Na1 2.480(3) 14 ?
O3 Na1 2.421(3) 8_454 ?
O3 Nd1 2.445(3) 5_445 ?
O4 Na1 2.370(3) 15_665 ?
O4 Nd1 2.447(3) 9_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O3 128.50(8) 2_664 15_665 ?
O3 Nd1 O3 128.50(8) 2_664 12_766 ?
O3 Nd1 O3 75.82(13) 15_665 12_766 ?
O3 Nd1 O3 75.82(13) 2_664 5_554 ?
O3 Nd1 O3 128.50(8) 15_665 5_554 ?
O3 Nd1 O3 128.50(8) 12_766 5_554 ?
O3 Nd1 O4 144.84(9) 2_664 4_564 ?
O3 Nd1 O4 78.57(9) 15_665 4_564 ?
O3 Nd1 O4 74.70(9) 12_766 4_564 ?
O3 Nd1 O4 69.17(9) 5_554 4_564 ?
O3 Nd1 O4 69.17(9) 2_664 7_544 ?
O3 Nd1 O4 74.70(9) 15_665 7_544 ?
O3 Nd1 O4 78.57(9) 12_766 7_544 ?
O3 Nd1 O4 144.84(9) 5_554 7_544 ?
O4 Nd1 O4 145.96(12) 4_564 7_544 ?
O3 Nd1 O4 74.70(9) 2_664 14 ?
O3 Nd1 O4 144.84(9) 15_665 14 ?
O3 Nd1 O4 69.17(9) 12_766 14 ?
O3 Nd1 O4 78.57(9) 5_554 14 ?
O4 Nd1 O4 94.92(4) 4_564 14 ?
O4 Nd1 O4 94.92(4) 7_544 14 ?
O3 Nd1 O4 78.57(9) 2_664 9_765 ?
O3 Nd1 O4 69.17(9) 15_665 9_765 ?
O3 Nd1 O4 144.84(9) 12_766 9_765 ?
O3 Nd1 O4 74.70(9) 5_554 9_765 ?
O4 Nd1 O4 94.92(4) 4_564 9_765 ?
O4 Nd1 O4 94.92(3) 7_544 9_765 ?
O4 Nd1 O4 145.96(12) 14 9_765 ?
O3 Nd1 Na1 156.90(7) 2_664 9_765 ?
O3 Nd1 Na1 39.94(7) 15_665 9_765 ?
O3 Nd1 Na1 72.78(7) 12_766 9_765 ?
O3 Nd1 Na1 98.22(7) 5_554 9_765 ?
O4 Nd1 Na1 38.72(7) 4_564 9_765 ?
O4 Nd1 Na1 112.70(7) 7_544 9_765 ?
O4 Nd1 Na1 126.63(7) 14 9_765 ?
O4 Nd1 Na1 78.33(7) 9_765 9_765 ?
O3 Nd1 Na1 39.94(7) 2_664 7_544 ?
O3 Nd1 Na1 98.22(7) 15_665 7_544 ?
O3 Nd1 Na1 156.90(7) 12_766 7_544 ?
O3 Nd1 Na1 72.78(7) 5_554 7_544 ?
O4 Nd1 Na1 126.63(7) 4_564 7_544 ?
O4 Nd1 Na1 78.33(7) 7_544 7_544 ?
O4 Nd1 Na1 112.70(7) 14 7_544 ?
O4 Nd1 Na1 38.72(7) 9_765 7_544 ?
Na1 Nd1 Na1 116.98(3) 9_765 7_544 ?
O3 Nd1 Na1 72.78(7) 2_664 4_564 ?
O3 Nd1 Na1 156.90(7) 15_665 4_564 ?
O3 Nd1 Na1 98.22(7) 12_766 4_564 ?
O3 Nd1 Na1 39.94(7) 5_554 4_564 ?
O4 Nd1 Na1 78.33(7) 4_564 4_564 ?
O4 Nd1 Na1 126.63(7) 7_544 4_564 ?
O4 Nd1 Na1 38.72(7) 14 4_564 ?
O4 Nd1 Na1 112.70(7) 9_765 4_564 ?
Na1 Nd1 Na1 116.98(3) 9_765 4_564 ?
Na1 Nd1 Na1 95.32(6) 7_544 4_564 ?
O3 Nd1 Na1 98.22(7) 2_664 14 ?
O3 Nd1 Na1 72.78(7) 15_665 14 ?
O3 Nd1 Na1 39.94(7) 12_766 14 ?
O3 Nd1 Na1 156.90(7) 5_554 14 ?
O4 Nd1 Na1 112.70(7) 4_564 14 ?
O4 Nd1 Na1 38.72(7) 7_544 14 ?
O4 Nd1 Na1 78.33(7) 14 14 ?
O4 Nd1 Na1 126.63(7) 9_765 14 ?
Na1 Nd1 Na1 95.32(6) 9_765 14 ?
Na1 Nd1 Na1 116.98(3) 7_544 14 ?
Na1 Nd1 Na1 116.98(3) 4_564 14 ?
O2 W1 O1 107.35(13) . . ?
O2 W1 O3 105.87(13) . . ?
O1 W1 O3 106.20(13) . . ?
O2 W1 O4 111.35(13) . . ?
O1 W1 O4 113.46(13) . . ?
O3 W1 O4 112.14(12) . . ?
O2 W1 Na1 40.55(10) . 14 ?
O1 W1 Na1 142.82(10) . 14 ?
O3 W1 Na1 102.07(10) . 14 ?
O4 W1 Na1 76.31(10) . 14 ?
O2 W1 Na1 148.64(10) . 3_545 ?
O1 W1 Na1 41.99(10) . 3_545 ?
O3 W1 Na1 82.93(10) . 3_545 ?
O4 W1 Na1 91.86(10) . 3_545 ?
Na1 W1 Na1 168.15(4) 14 3_545 ?
O2 W1 Na2 76.90(9) . . ?
O1 W1 Na2 38.46(9) . . ?
O3 W1 Na2 92.93(9) . . ?
O4 W1 Na2 148.90(9) . . ?
Na1 W1 Na2 117.44(3) 14 . ?
Na1 W1 Na2 72.57(3) 3_545 . ?
O2 W1 Na1 98.73(10) . . ?
O1 W1 Na1 34.19(10) . . ?
O3 W1 Na1 139.21(10) . . ?
O4 W1 Na1 87.50(9) . . ?
Na1 W1 Na1 117.56(3) 14 . ?
Na1 W1 Na1 60.19(4) 3_545 . ?
Na2 W1 Na1 61.42(3) . . ?
O2 Na1 O4 143.06(12) 11_665 12_756 ?
O2 Na1 O1 109.63(12) 11_665 . ?
O4 Na1 O1 96.62(12) 12_756 . ?
O2 Na1 O3 129.44(13) 11_665 7_544 ?
O4 Na1 O3 80.57(10) 12_756 7_544 ?
O1 Na1 O3 77.31(11) . 7_544 ?
O2 Na1 O2 82.31(8) 11_665 14_545 ?
O4 Na1 O2 79.27(11) 12_756 14_545 ?
O1 Na1 O2 76.07(11) . 14_545 ?
O3 Na1 O2 144.25(12) 7_544 14_545 ?
O2 Na1 O1 76.91(11) 11_665 4_554 ?
O4 Na1 O1 86.72(11) 12_756 4_554 ?
O1 Na1 O1 160.94(11) . 4_554 ?
O3 Na1 O1 84.78(10) 7_544 4_554 ?
O2 Na1 O1 122.95(11) 14_545 4_554 ?
O2 Na1 W1 61.92(8) 11_665 14_545 ?
O4 Na1 W1 88.68(8) 12_756 14_545 ?
O1 Na1 W1 100.41(9) . 14_545 ?
O3 Na1 W1 168.61(9) 7_544 14_545 ?
O2 Na1 W1 27.40(7) 14_545 14_545 ?
O1 Na1 W1 98.42(8) 4_554 14_545 ?
O2 Na1 W1 101.88(9) 11_665 4_554 ?
O4 Na1 W1 59.30(8) 12_756 4_554 ?
O1 Na1 W1 147.82(9) . 4_554 ?
O3 Na1 W1 77.76(8) 7_544 4_554 ?
O2 Na1 W1 115.43(9) 14_545 4_554 ?
O1 Na1 W1 27.67(7) 4_554 4_554 ?
W1 Na1 W1 100.00(4) 14_545 4_554 ?
O2 Na1 Na1 42.34(8) 11_665 4_554 ?
O4 Na1 Na1 105.82(9) 12_756 4_554 ?
O1 Na1 Na1 151.02(9) . 4_554 ?
O3 Na1 Na1 123.79(10) 7_544 4_554 ?
O2 Na1 Na1 90.13(8) 14_545 4_554 ?
O1 Na1 Na1 41.60(8) 4_554 4_554 ?
W1 Na1 Na1 62.76(3) 14_545 4_554 ?
W1 Na1 Na1 61.17(5) 4_554 4_554 ?
O2 Na1 Na1 112.44(10) 11_665 3_545 ?
O4 Na1 Na1 69.27(7) 12_756 3_545 ?
O1 Na1 Na1 44.47(9) . 3_545 ?
O3 Na1 Na1 106.37(8) 7_544 3_545 ?
O2 Na1 Na1 38.47(7) 14_545 3_545 ?
O1 Na1 Na1 150.85(9) 4_554 3_545 ?
W1 Na1 Na1 65.87(4) 14_545 3_545 ?
W1 Na1 Na1 127.10(4) 4_554 3_545 ?
Na1 Na1 Na1 128.50(4) 4_554 3_545 ?
O2 Na1 W1 127.34(9) 11_665 . ?
O4 Na1 W1 86.35(8) 12_756 . ?
O1 Na1 W1 24.31(7) . . ?
O3 Na1 W1 53.75(7) 7_544 . ?
O2 Na1 W1 95.67(8) 14_545 . ?
O1 Na1 W1 138.53(9) 4_554 . ?
W1 Na1 W1 122.21(5) 14_545 . ?
W1 Na1 W1 125.16(5) 4_554 . ?
Na1 Na1 W1 167.34(5) 4_554 . ?
Na1 Na1 W1 58.64(4) 3_545 . ?
O2 Na1 Na2 69.75(8) 11_665 . ?
O4 Na1 Na2 136.41(10) 12_756 . ?
O1 Na1 Na2 41.03(7) . . ?
O3 Na1 Na2 95.15(8) 7_544 . ?
O2 Na1 Na2 79.91(8) 14_545 . ?
O1 Na1 Na2 136.43(9) 4_554 . ?
W1 Na1 Na2 90.05(4) 14_545 . ?
W1 Na1 Na2 162.08(6) 4_554 . ?
Na1 Na1 Na2 112.09(4) 4_554 . ?
Na1 Na1 Na2 70.57(5) 3_545 . ?
W1 Na1 Na2 58.25(3) . . ?
O1 Na2 O1 91.06(13) 11_665 16_655 ?
O1 Na2 O1 119.39(7) 11_665 6_554 ?
O1 Na2 O1 119.39(7) 16_655 6_554 ?
O1 Na2 O1 119.39(7) 11_665 . ?
O1 Na2 O1 119.39(7) 16_655 . ?
O1 Na2 O1 91.06(13) 6_554 . ?
O1 Na2 W1 26.56(7) 11_665 11_665 ?
O1 Na2 W1 80.86(7) 16_655 11_665 ?
O1 Na2 W1 145.10(7) 6_554 11_665 ?
O1 Na2 W1 103.48(6) . 11_665 ?
O1 Na2 W1 103.48(6) 11_665 6_554 ?
O1 Na2 W1 145.10(7) 16_655 6_554 ?
O1 Na2 W1 26.56(7) 6_554 6_554 ?
O1 Na2 W1 80.86(7) . 6_554 ?
W1 Na2 W1 124.406(4) 11_665 6_554 ?
O1 Na2 W1 80.86(7) 11_665 16_655 ?
O1 Na2 W1 26.56(7) 16_655 16_655 ?
O1 Na2 W1 103.48(6) 6_554 16_655 ?
O1 Na2 W1 145.10(7) . 16_655 ?
W1 Na2 W1 82.524(6) 11_665 16_655 ?
W1 Na2 W1 124.406(4) 6_554 16_655 ?
O1 Na2 W1 145.10(7) 11_665 . ?
O1 Na2 W1 103.48(6) 16_655 . ?
O1 Na2 W1 80.86(7) 6_554 . ?
O1 Na2 W1 26.56(7) . . ?
W1 Na2 W1 124.406(4) 11_665 . ?
W1 Na2 W1 82.524(6) 6_554 . ?
W1 Na2 W1 124.407(3) 16_655 . ?
O1 Na2 Na1 40.12(7) 11_665 11_665 ?
O1 Na2 Na1 128.84(7) 16_655 11_665 ?
O1 Na2 Na1 85.83(7) 6_554 11_665 ?
O1 Na2 Na1 102.13(7) . 11_665 ?
W1 Na2 Na1 60.34(3) 11_665 11_665 ?
W1 Na2 Na1 64.56(3) 6_554 11_665 ?
W1 Na2 Na1 110.33(3) 16_655 11_665 ?
W1 Na2 Na1 125.25(3) . 11_665 ?
O1 Na2 Na1 128.84(7) 11_665 16_655 ?
O1 Na2 Na1 40.12(7) 16_655 16_655 ?
O1 Na2 Na1 102.13(7) 6_554 16_655 ?
O1 Na2 Na1 85.83(7) . 16_655 ?
W1 Na2 Na1 110.33(3) 11_665 16_655 ?
W1 Na2 Na1 125.25(3) 6_554 16_655 ?
W1 Na2 Na1 60.34(3) 16_655 16_655 ?
W1 Na2 Na1 64.56(3) . 16_655 ?
Na1 Na2 Na1 168.74(6) 11_665 16_655 ?
O1 Na2 Na1 102.13(7) 11_665 6_554 ?
O1 Na2 Na1 85.83(7) 16_655 6_554 ?
O1 Na2 Na1 40.12(7) 6_554 6_554 ?
O1 Na2 Na1 128.84(7) . 6_554 ?
W1 Na2 Na1 125.25(3) 11_665 6_554 ?
W1 Na2 Na1 60.34(3) 6_554 6_554 ?
W1 Na2 Na1 64.56(3) 16_655 6_554 ?
W1 Na2 Na1 110.33(3) . 6_554 ?
Na1 Na2 Na1 90.551(5) 11_665 6_554 ?
Na1 Na2 Na1 90.552(5) 16_655 6_554 ?
O1 Na2 Na1 85.83(7) 11_665 . ?
O1 Na2 Na1 102.13(7) 16_655 . ?
O1 Na2 Na1 128.84(7) 6_554 . ?
O1 Na2 Na1 40.12(7) . . ?
W1 Na2 Na1 64.56(3) 11_665 . ?
W1 Na2 Na1 110.33(3) 6_554 . ?
W1 Na2 Na1 125.25(3) 16_655 . ?
W1 Na2 Na1 60.34(3) . . ?
Na1 Na2 Na1 90.551(5) 11_665 . ?
Na1 Na2 Na1 90.552(5) 16_655 . ?
Na1 Na2 Na1 168.74(6) 6_554 . ?
W1 O1 Na1 121.50(15) . . ?
W1 O1 Na2 114.98(13) . . ?
Na1 O1 Na2 98.85(11) . . ?
W1 O1 Na1 110.34(13) . 3_545 ?
Na1 O1 Na1 93.93(11) . 3_545 ?
Na2 O1 Na1 115.49(12) . 3_545 ?
W1 O2 Na1 148.72(17) . 16_655 ?
W1 O2 Na1 112.05(14) . 14 ?
Na1 O2 Na1 99.18(11) 16_655 14 ?
W1 O3 Na1 125.56(14) . 8_454 ?
W1 O3 Nd1 130.28(14) . 5_445 ?
Na1 O3 Nd1 99.64(11) 8_454 5_445 ?
W1 O4 Na1 126.68(14) . 15_665 ?
W1 O4 Nd1 129.43(13) . 9_765 ?
Na1 O4 Nd1 101.05(11) 15_665 9_765 ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.282

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5DyWO44
_database_code_depnum_ccdc_archive 'CCDC 1986872'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD002_Na5DyWO44           
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: RESPONSE: An unreasonable high value was determined by TOPAS for R exp. Consequently, both R exp and chi were omitted in the data set.
;
# Added during the CSD deposition process: Thursday 27 February 2020 12:33 PM
# end Validation Reply Form


_chemical_name_mineral           Na5Dy(WO4)4
_chemical_formula_weight         1268.80
_chemical_name_systematic        'pentasodium dysprosium tetratungstate'
_chemical_formula_structural     'Na5 Dy (W O4)4'
_chemical_formula_sum            'Na5 O16 Dy1 W4'
_chemical_formula_moiety         'Na5 O16 Dy1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_cell_length_a                   11.45626(15)
_cell_length_b                   11.45626(15)
_cell_length_c                   11.35742(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1490.61(4)

_cell_formula_units_Z            4
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y+1/4, x+1/4, -z+1/4 '
'-y-1/4, x+1/4, z+1/4 '
'y+1/4, -x-1/4, -z-1/4 '
'y-1/4, -x-1/4, z-1/4 '
'-x, -y, -z '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-y-1/4, x-1/4, -z-1/4 '
'-y+1/4, x-1/4, z-1/4 '
'y-1/4, -x+1/4, -z+1/4 '
'y+1/4, -x+1/4, z+1/4 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 16 0.3776(9) 0.0480(12) 0.1590(6) 1 0.6(40)
Na2 Na 4 0 0.25 0.625 1 0.6(40)
Dy1 Dy 4 0 0.25 0.125 1 0.4(40)
W1 W 16 0.18254(11) 0.15609(19) 0.38630(11) 1 0.4(40)
O1 O 16 0.1774(19) 0.0421(17) 0.4913(16) 1 0.6(40)
O2 O 16 0.0714(18) 0.1362(15) 0.2848(14) 1 0.6(40)
O3 O 16 0.1697(18) 0.3189(17) 0.1881(12) 1 0.6(40)
O4 O 16 0.1530(18) 0.2685(17) 0.4793(18) 1 0.6(40)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.25(2) 1_555 2_554
Na1 O3 2.37(2) 1_555 15_555
Na1 O4 2.41(2) 1_555 11_656
Na1 O2 2.52(2) 1_555 8_555
Na1 O1 2.56(2) 1_555 12_555
Na1 O4 2.65(2) 1_555 15_555
Na2 O4 2.42(2) 1_555 13_556
Na2 O4 2.42(2) 1_555 1_555
Na2 O4 2.42(2) 1_555 3_556
Na2 O4 2.42(2) 1_555 10_555
Dy1 O3 2.22(2) 1_555 13_555
Dy1 O3 2.22(2) 1_555 3_555
Dy1 O3 2.22(2) 1_555 10_555
Dy1 O3 2.22(2) 1_555 1_555
Dy1 O2 2.378(17) 1_555 1_555
Dy1 O2 2.378(17) 1_555 3_555
Dy1 O2 2.378(17) 1_555 10_555
Dy1 O2 2.378(17) 1_555 13_555
W1 O4 1.70(2) 1_555 1_555
W1 O2 1.734(18) 1_555 1_555
W1 O1 1.770(19) 1_555 1_555
W1 O3 1.91(2) 1_555 15_555
W1 O2 2.891(17) 1_555 14_555
W1 O3 2.929(17) 1_555 1_555
W1 O1 3.11(2) 1_555 12_555
O1 W1 1.770(19) 1_555 1_555
O1 Na1 2.25(2) 1_555 2_555
O1 Na1 2.56(2) 1_555 14_555
O1 O4 2.61(3) 1_555 1_555
O1 O2 2.85(3) 1_555 1_555
O1 O2 2.90(3) 1_555 14_555
O1 W1 3.11(2) 1_555 14_555
O1 O3 3.12(3) 1_555 15_555
O1 O1 3.148(13) 1_555 12_555
O1 O1 3.148(13) 1_555 14_555
O1 O4 3.16(3) 1_555 16_546
O2 W1 1.734(18) 1_555 1_555
O2 Dy1 2.378(17) 1_555 1_555
O2 Na1 2.52(2) 1_555 8_455
O2 O3 2.61(2) 1_555 13_555
O2 O3 2.62(3) 1_555 1_555
O2 O4 2.84(3) 1_555 1_555
O2 O1 2.85(3) 1_555 1_555
O2 W1 2.891(17) 1_555 12_555
O2 O1 2.90(3) 1_555 12_555
O2 O4 2.93(3) 1_555 12_555
O2 O3 3.01(3) 1_555 10_555
O2 O3 3.03(3) 1_555 15_555
O2 O2 3.08(4) 1_555 10_555
O3 W1 1.91(2) 1_555 15_555
O3 Dy1 2.22(2) 1_555 1_555
O3 Na1 2.37(2) 1_555 15_555
O3 O2 2.61(2) 1_555 3_555
O3 O2 2.62(3) 1_555 1_555
O3 O3 2.81(4) 1_555 15_555
O3 W1 2.929(17) 1_555 1_555
O3 O4 2.96(3) 1_555 15_555
O3 O2 3.01(3) 1_555 10_555
O3 O2 3.03(3) 1_555 15_555
O3 O1 3.12(3) 1_555 15_555
O4 W1 1.70(2) 1_555 1_555
O4 Na1 2.41(2) 1_555 5_566
O4 Na2 2.42(2) 1_555 1_555
O4 O1 2.61(3) 1_555 1_555
O4 Na1 2.65(2) 1_555 15_555
O4 O2 2.84(3) 1_555 1_555
O4 O2 2.93(3) 1_555 14_555
O4 O3 2.96(3) 1_555 15_555
O4 O1 3.16(3) 1_555 16_556
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 Na1 O1 147.9(9) 15_555 1_555 2_554
O4 Na1 O3 99.7(7) 11_656 1_555 15_555
O4 Na1 O1 105.6(9) 11_656 1_555 2_554
O2 Na1 O4 73.0(7) 8_555 1_555 11_656
O2 Na1 O3 76.0(7) 8_555 1_555 15_555
O2 Na1 O1 130.2(8) 8_555 1_555 2_554
O1 Na1 O2 142.3(6) 12_555 1_555 8_555
O1 Na1 O4 79.0(7) 12_555 1_555 11_656
O1 Na1 O3 84.5(7) 12_555 1_555 15_555
O1 Na1 O1 81.3(6) 12_555 1_555 2_554
O4 Na1 O1 122.9(8) 15_555 1_555 12_555
O4 Na1 O2 87.1(7) 15_555 1_555 8_555
O4 Na1 O4 158.0(8) 15_555 1_555 11_656
O4 Na1 O3 83.9(7) 15_555 1_555 15_555
O4 Na1 O1 80.0(7) 15_555 1_555 2_554
O4 Na2 O4 117.9(5) 1_555 1_555 13_556
O4 Na2 O4 117.9(5) 3_556 1_555 1_555
O4 Na2 O4 93.6(10) 3_556 1_555 13_556
O4 Na2 O4 117.9(5) 10_555 1_555 3_556
O4 Na2 O4 93.6(10) 10_555 1_555 1_555
O4 Na2 O4 117.9(5) 10_555 1_555 13_556
O3 Dy1 O3 142.3(8) 3_555 1_555 13_555
O3 Dy1 O3 96.0(2) 10_555 1_555 3_555
O3 Dy1 O3 96.0(2) 10_555 1_555 13_555
O3 Dy1 O3 142.3(8) 1_555 1_555 10_555
O3 Dy1 O3 96.0(2) 1_555 1_555 3_555
O3 Dy1 O3 96.0(2) 1_555 1_555 13_555
O2 Dy1 O3 69.4(6) 1_555 1_555 1_555
O2 Dy1 O3 81.9(6) 1_555 1_555 10_555
O2 Dy1 O3 148.1(6) 1_555 1_555 3_555
O2 Dy1 O3 69.1(6) 1_555 1_555 13_555
O2 Dy1 O2 125.6(5) 3_555 1_555 1_555
O2 Dy1 O3 69.1(6) 3_555 1_555 1_555
O2 Dy1 O3 148.1(6) 3_555 1_555 10_555
O2 Dy1 O3 69.4(6) 3_555 1_555 3_555
O2 Dy1 O3 81.9(6) 3_555 1_555 13_555
O2 Dy1 O2 125.6(5) 10_555 1_555 3_555
O2 Dy1 O2 80.6(8) 10_555 1_555 1_555
O2 Dy1 O3 81.9(6) 10_555 1_555 1_555
O2 Dy1 O3 69.4(6) 10_555 1_555 10_555
O2 Dy1 O3 69.1(6) 10_555 1_555 3_555
O2 Dy1 O3 148.1(6) 10_555 1_555 13_555
O2 Dy1 O2 125.6(5) 13_555 1_555 10_555
O2 Dy1 O2 80.6(8) 13_555 1_555 3_555
O2 Dy1 O2 125.6(5) 13_555 1_555 1_555
O2 Dy1 O3 148.1(6) 13_555 1_555 1_555
O2 Dy1 O3 69.1(6) 13_555 1_555 10_555
O2 Dy1 O3 81.9(6) 13_555 1_555 3_555
O2 Dy1 O3 69.4(6) 13_555 1_555 13_555
O2 W1 O4 111.4(9) 1_555 1_555 1_555
O1 W1 O2 109.1(9) 1_555 1_555 1_555
O1 W1 O4 97.7(9) 1_555 1_555 1_555
O3 W1 O1 115.9(9) 15_555 1_555 1_555
O3 W1 O2 112.1(8) 15_555 1_555 1_555
O3 W1 O4 109.7(9) 15_555 1_555 1_555
O2 W1 O3 61.9(6) 14_555 1_555 15_555
O2 W1 O1 72.5(8) 14_555 1_555 1_555
O2 W1 O2 173.3(8) 14_555 1_555 1_555
O2 W1 O4 74.4(8) 14_555 1_555 1_555
O3 W1 O2 115.6(5) 1_555 1_555 14_555
O3 W1 O3 67.1(8) 1_555 1_555 15_555
O3 W1 O1 170.7(7) 1_555 1_555 1_555
O3 W1 O2 62.3(7) 1_555 1_555 1_555
O3 W1 O4 89.1(7) 1_555 1_555 1_555
O1 W1 O3 97.8(5) 12_555 1_555 1_555
O1 W1 O2 108.0(5) 12_555 1_555 14_555
O1 W1 O3 79.0(7) 12_555 1_555 15_555
O1 W1 O1 74.8(5) 12_555 1_555 1_555
O1 W1 O2 66.8(7) 12_555 1_555 1_555
O1 W1 O4 170.6(7) 12_555 1_555 1_555
Na1 O1 W1 156.3(12) 2_555 1_555 1_555
Na1 O1 Na1 96.4(7) 14_555 1_555 2_555
Na1 O1 W1 107.2(9) 14_555 1_555 1_555
O4 O1 Na1 142.4(10) 1_555 1_555 14_555
O4 O1 Na1 118.0(10) 1_555 1_555 2_555
O4 O1 W1 40.1(6) 1_555 1_555 1_555
O2 O1 O4 62.3(7) 1_555 1_555 1_555
O2 O1 Na1 102.5(7) 1_555 1_555 14_555
O2 O1 Na1 138.4(11) 1_555 1_555 2_555
O2 O1 W1 35.0(5) 1_555 1_555 1_555
O2 O1 O2 106.7(7) 14_555 1_555 1_555
O2 O1 O4 64.0(7) 14_555 1_555 1_555
O2 O1 Na1 91.6(8) 14_555 1_555 14_555
O2 O1 Na1 109.6(8) 14_555 1_555 2_555
O2 O1 W1 71.9(8) 14_555 1_555 1_555
W1 O1 O2 33.3(4) 14_555 1_555 14_555
W1 O1 O2 139.4(8) 14_555 1_555 1_555
W1 O1 O4 91.5(7) 14_555 1_555 1_555
W1 O1 Na1 79.1(6) 14_555 1_555 14_555
W1 O1 Na1 80.3(6) 14_555 1_555 2_555
W1 O1 W1 105.1(9) 14_555 1_555 1_555
O3 O1 W1 79.9(6) 15_555 1_555 14_555
O3 O1 O2 51.2(6) 15_555 1_555 14_555
O3 O1 O2 60.7(6) 15_555 1_555 1_555
O3 O1 O4 61.3(7) 15_555 1_555 1_555
O3 O1 Na1 81.1(7) 15_555 1_555 14_555
O3 O1 Na1 160.2(10) 15_555 1_555 2_555
O3 O1 W1 33.5(6) 15_555 1_555 1_555
O1 O1 O3 64.0(5) 12_555 1_555 15_555
O1 O1 W1 115.0(7) 12_555 1_555 14_555
O1 O1 O2 106.7(7) 12_555 1_555 14_555
O1 O1 O2 57.6(6) 12_555 1_555 1_555
O1 O1 O4 112.2(7) 12_555 1_555 1_555
O1 O1 Na1 45.1(5) 12_555 1_555 14_555
O1 O1 Na1 127.0(9) 12_555 1_555 2_555
O1 O1 W1 72.3(5) 12_555 1_555 1_555
O1 O1 O1 144.4(7) 14_555 1_555 12_555
O1 O1 O3 107.3(9) 14_555 1_555 15_555
O1 O1 W1 32.9(4) 14_555 1_555 14_555
O1 O1 O2 56.1(7) 14_555 1_555 14_555
O1 O1 O2 151.3(9) 14_555 1_555 1_555
O1 O1 O4 89.0(9) 14_555 1_555 1_555
O1 O1 Na1 100.9(7) 14_555 1_555 14_555
O1 O1 Na1 53.6(5) 14_555 1_555 2_555
O1 O1 W1 120.8(11) 14_555 1_555 1_555
O4 O1 O1 92.9(6) 16_546 1_555 14_555
O4 O1 O1 72.1(7) 16_546 1_555 12_555
O4 O1 O3 128.6(8) 16_546 1_555 15_555
O4 O1 W1 96.4(7) 16_546 1_555 14_555
O4 O1 O2 126.1(9) 16_546 1_555 14_555
O4 O1 O2 115.1(8) 16_546 1_555 1_555
O4 O1 O4 168.4(12) 16_546 1_555 1_555
O4 O1 Na1 48.3(6) 16_546 1_555 14_555
O4 O1 Na1 55.4(6) 16_546 1_555 2_555
O4 O1 W1 143.6(10) 16_546 1_555 1_555
Dy1 O2 W1 133.5(9) 1_555 1_555 1_555
Na1 O2 Dy1 96.4(7) 8_455 1_555 1_555
Na1 O2 W1 122.0(9) 8_455 1_555 1_555
O3 O2 Na1 98.0(8) 13_555 1_555 8_455
O3 O2 Dy1 52.5(6) 13_555 1_555 1_555
O3 O2 W1 133.2(11) 13_555 1_555 1_555
O3 O2 O3 78.1(7) 1_555 1_555 13_555
O3 O2 Na1 143.7(10) 1_555 1_555 8_455
O3 O2 Dy1 52.4(5) 1_555 1_555 1_555
O3 O2 W1 81.8(8) 1_555 1_555 1_555
O4 O2 O3 76.0(7) 1_555 1_555 1_555
O4 O2 O3 152.7(9) 1_555 1_555 13_555
O4 O2 Na1 107.9(8) 1_555 1_555 8_455
O4 O2 Dy1 114.5(8) 1_555 1_555 1_555
O4 O2 W1 33.9(5) 1_555 1_555 1_555
O1 O2 O4 54.7(6) 1_555 1_555 1_555
O1 O2 O3 117.6(9) 1_555 1_555 1_555
O1 O2 O3 135.1(9) 1_555 1_555 13_555
O1 O2 Na1 90.8(7) 1_555 1_555 8_455
O1 O2 Dy1 168.6(8) 1_555 1_555 1_555
O1 O2 W1 35.9(5) 1_555 1_555 1_555
W1 O2 O1 97.8(6) 12_555 1_555 1_555
W1 O2 O4 148.8(8) 12_555 1_555 1_555
W1 O2 O3 111.3(7) 12_555 1_555 1_555
W1 O2 O3 40.3(5) 12_555 1_555 13_555
W1 O2 Na1 84.4(6) 12_555 1_555 8_455
W1 O2 Dy1 91.6(5) 12_555 1_555 1_555
W1 O2 W1 115.3(9) 12_555 1_555 1_555
O1 O2 W1 35.6(4) 12_555 1_555 12_555
O1 O2 O1 66.3(6) 12_555 1_555 1_555
O1 O2 O4 113.3(8) 12_555 1_555 1_555
O1 O2 O3 110.9(9) 12_555 1_555 1_555
O1 O2 O3 68.8(7) 12_555 1_555 13_555
O1 O2 Na1 100.8(8) 12_555 1_555 8_455
O1 O2 Dy1 120.5(7) 12_555 1_555 1_555
O1 O2 W1 79.9(8) 12_555 1_555 1_555
O4 O2 O1 53.2(6) 12_555 1_555 12_555
O4 O2 W1 33.9(4) 12_555 1_555 12_555
O4 O2 O1 89.0(7) 12_555 1_555 1_555
O4 O2 O4 140.4(10) 12_555 1_555 1_555
O4 O2 O3 142.1(8) 12_555 1_555 1_555
O4 O2 O3 64.2(7) 12_555 1_555 13_555
O4 O2 Na1 51.7(6) 12_555 1_555 8_455
O4 O2 Dy1 102.4(7) 12_555 1_555 1_555
O4 O2 W1 121.4(9) 12_555 1_555 1_555
O3 O2 O4 75.8(7) 10_555 1_555 12_555
O3 O2 O1 124.9(8) 10_555 1_555 12_555
O3 O2 W1 90.4(6) 10_555 1_555 12_555
O3 O2 O1 138.9(9) 10_555 1_555 1_555
O3 O2 O4 119.7(8) 10_555 1_555 1_555
O3 O2 O3 96.1(8) 10_555 1_555 1_555
O3 O2 O3 71.3(6) 10_555 1_555 13_555
O3 O2 Na1 49.8(5) 10_555 1_555 8_455
O3 O2 Dy1 46.7(5) 10_555 1_555 1_555
O3 O2 W1 153.3(9) 10_555 1_555 1_555
O3 O2 O3 155.0(8) 15_555 1_555 10_555
O3 O2 O4 121.3(8) 15_555 1_555 12_555
O3 O2 O1 68.1(7) 15_555 1_555 12_555
O3 O2 W1 96.2(7) 15_555 1_555 12_555
O3 O2 O1 64.0(7) 15_555 1_555 1_555
O3 O2 O4 60.5(6) 15_555 1_555 1_555
O3 O2 O3 59.1(8) 15_555 1_555 1_555
O3 O2 O3 98.6(8) 15_555 1_555 13_555
O3 O2 Na1 154.7(8) 15_555 1_555 8_455
O3 O2 Dy1 108.8(7) 15_555 1_555 1_555
O3 O2 W1 35.8(5) 15_555 1_555 1_555
O2 O2 O3 112.2(10) 10_555 1_555 15_555
O2 O2 O3 50.9(6) 10_555 1_555 10_555
O2 O2 O4 125.9(11) 10_555 1_555 12_555
O2 O2 O1 170.2(5) 10_555 1_555 12_555
O2 O2 W1 137.0(7) 10_555 1_555 12_555
O2 O2 O1 123.1(5) 10_555 1_555 1_555
O2 O2 O4 73.9(6) 10_555 1_555 1_555
O2 O2 O3 63.3(7) 10_555 1_555 1_555
O2 O2 O3 101.7(6) 10_555 1_555 13_555
O2 O2 Na1 82.7(8) 10_555 1_555 8_455
O2 O2 Dy1 49.7(4) 10_555 1_555 1_555
O2 O2 W1 106.2(8) 10_555 1_555 1_555
Dy1 O3 W1 133.3(8) 1_555 1_555 15_555
Na1 O3 Dy1 105.4(8) 15_555 1_555 1_555
Na1 O3 W1 115.5(9) 15_555 1_555 15_555
O2 O3 Na1 130.4(10) 3_555 1_555 15_555
O2 O3 Dy1 58.4(6) 3_555 1_555 1_555
O2 O3 W1 77.8(6) 3_555 1_555 15_555
O2 O3 O2 108.0(10) 1_555 1_555 3_555
O2 O3 Na1 96.2(7) 1_555 1_555 15_555
O2 O3 Dy1 58.2(6) 1_555 1_555 1_555
O2 O3 W1 133.2(10) 1_555 1_555 15_555
O3 O3 O2 67.7(8) 15_555 1_555 1_555
O3 O3 O2 130.7(11) 15_555 1_555 3_555
O3 O3 Na1 98.3(8) 15_555 1_555 15_555
O3 O3 Dy1 122.4(11) 15_555 1_555 1_555
O3 O3 W1 74.0(10) 15_555 1_555 15_555
W1 O3 O3 38.9(5) 1_555 1_555 15_555
W1 O3 O2 35.9(5) 1_555 1_555 1_555
W1 O3 O2 139.8(9) 1_555 1_555 3_555
W1 O3 Na1 81.8(5) 1_555 1_555 15_555
W1 O3 Dy1 93.7(6) 1_555 1_555 1_555
W1 O3 W1 112.9(8) 1_555 1_555 15_555
O4 O3 W1 104.0(7) 15_555 1_555 1_555
O4 O3 O3 71.3(9) 15_555 1_555 15_555
O4 O3 O2 107.1(8) 15_555 1_555 1_555
O4 O3 O2 63.2(6) 15_555 1_555 3_555
O4 O3 Na1 147.7(10) 15_555 1_555 15_555
O4 O3 Dy1 105.9(7) 15_555 1_555 1_555
O4 O3 W1 32.7(5) 15_555 1_555 15_555
O2 O3 O4 157.0(9) 10_555 1_555 15_555
O2 O3 W1 82.8(6) 10_555 1_555 1_555
O2 O3 O3 120.9(10) 10_555 1_555 15_555
O2 O3 O2 65.7(8) 10_555 1_555 1_555
O2 O3 O2 97.3(8) 10_555 1_555 3_555
O2 O3 Na1 54.2(6) 10_555 1_555 15_555
O2 O3 Dy1 51.4(5) 10_555 1_555 1_555
O2 O3 W1 161.1(10) 10_555 1_555 15_555
O2 O3 O2 146.3(7) 15_555 1_555 10_555
O2 O3 O4 56.6(6) 15_555 1_555 15_555
O2 O3 W1 88.8(6) 15_555 1_555 1_555
O2 O3 O3 53.2(8) 15_555 1_555 15_555
O2 O3 O2 120.9(8) 15_555 1_555 1_555
O2 O3 O2 109.8(8) 15_555 1_555 3_555
O2 O3 Na1 92.4(7) 15_555 1_555 15_555
O2 O3 Dy1 162.3(9) 15_555 1_555 1_555
O2 O3 W1 32.1(5) 15_555 1_555 15_555
O1 O3 O2 55.3(6) 15_555 1_555 15_555
O1 O3 O2 131.7(8) 15_555 1_555 10_555
O1 O3 O4 50.8(6) 15_555 1_555 15_555
O1 O3 W1 143.0(9) 15_555 1_555 1_555
O1 O3 O3 104.3(11) 15_555 1_555 15_555
O1 O3 O2 157.2(9) 15_555 1_555 1_555
O1 O3 O2 60.0(6) 15_555 1_555 3_555
O1 O3 Na1 106.2(8) 15_555 1_555 15_555
O1 O3 Dy1 117.6(7) 15_555 1_555 1_555
O1 O3 W1 30.7(5) 15_555 1_555 15_555
Na1 O4 W1 124.4(11) 5_566 1_555 1_555
Na2 O4 Na1 100.5(8) 1_555 1_555 5_566
Na2 O4 W1 120.2(10) 1_555 1_555 1_555
O1 O4 Na2 87.4(8) 1_555 1_555 1_555
O1 O4 Na1 112.8(9) 1_555 1_555 5_566
O1 O4 W1 42.2(6) 1_555 1_555 1_555
Na1 O4 O1 146.6(9) 15_555 1_555 1_555
Na1 O4 Na2 112.3(8) 15_555 1_555 1_555
Na1 O4 Na1 90.7(8) 15_555 1_555 5_566
Na1 O4 W1 105.1(9) 15_555 1_555 1_555
O2 O4 Na1 85.4(7) 1_555 1_555 15_555
O2 O4 O1 63.0(7) 1_555 1_555 1_555
O2 O4 Na2 104.3(8) 1_555 1_555 1_555
O2 O4 Na1 154.5(10) 1_555 1_555 5_566
O2 O4 W1 34.7(6) 1_555 1_555 1_555
O2 O4 O2 106.3(9) 14_555 1_555 1_555
O2 O4 Na1 121.8(9) 14_555 1_555 15_555
O2 O4 O1 62.8(7) 14_555 1_555 1_555
O2 O4 Na2 118.8(8) 14_555 1_555 1_555
O2 O4 Na1 55.3(6) 14_555 1_555 5_566
O2 O4 W1 71.7(8) 14_555 1_555 1_555
O3 O4 O2 52.6(6) 15_555 1_555 14_555
O3 O4 O2 63.0(7) 15_555 1_555 1_555
O3 O4 Na1 88.9(7) 15_555 1_555 15_555
O3 O4 O1 67.9(7) 15_555 1_555 1_555
O3 O4 Na2 155.1(9) 15_555 1_555 1_555
O3 O4 Na1 91.9(8) 15_555 1_555 5_566
O3 O4 W1 37.5(6) 15_555 1_555 1_555
O1 O4 O3 110.1(8) 16_556 1_555 15_555
O1 O4 O2 104.1(8) 16_556 1_555 14_555
O1 O4 O2 129.9(8) 16_556 1_555 1_555
O1 O4 Na1 44.6(5) 16_556 1_555 15_555
O1 O4 O1 165.5(10) 16_556 1_555 1_555
O1 O4 Na2 94.5(7) 16_556 1_555 1_555
O1 O4 Na1 52.7(6) 16_556 1_555 5_566
O1 O4 W1 143.0(10) 16_556 1_555 1_555


_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    5.654
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     powder
_pd_char_colour                  colourless
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_diffrn_measurement_device_type  'Seifert 3003 TT'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    300(3)
_diffrn_ambient_temperature      300(3)
_refine_ls_R_I_factor            0.0152
_refine_ls_shift/su_max          0.001
_pd_meas_number_of_points        11501
_pd_proc_number_of_points        11501
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'GE METEOR 1D line detector'
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0229
_pd_proc_ls_prof_wR_factor       0.0375
_refine_special_details          'Rietveld Refinement'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    model
_computing_structure_refinement  'TOPAS 5'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  Chebychev
_refine_ls_number_parameters     46
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5YWO44
_database_code_depnum_ccdc_archive 'CCDC 1986875'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD002_Na5YWO44            
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: RESPONSE: An unreasonable high value was determined by TOPAS for R exp. Consequently, both R exp and chi were omitted in the data set.
;
# Added during the CSD deposition process: Thursday 27 February 2020 12:33 PM
# end Validation Reply Form


_chemical_name_mineral           Na5Y(WO4)4
_chemical_formula_weight         1195.21
_chemical_name_systematic        'pentasodium yttrium tetratungstate'
_chemical_formula_structural     'Na5 Y (W O4)4'
_chemical_formula_sum            'Na5 O16 Y1 W4'
_chemical_formula_moiety         'Na5 O16 Y1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_cell_length_a                   11.43616(11)
_cell_length_b                   11.43616(11)
_cell_length_c                   11.34047(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1483.17(3)


_cell_formula_units_Z            4
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y+1/4, x+1/4, -z+1/4 '
'-y-1/4, x+1/4, z+1/4 '
'y+1/4, -x-1/4, -z-1/4 '
'y-1/4, -x-1/4, z-1/4 '
'-x, -y, -z '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-y-1/4, x-1/4, -z-1/4 '
'-y+1/4, x-1/4, z-1/4 '
'y-1/4, -x+1/4, -z+1/4 '
'y+1/4, -x+1/4, z+1/4 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 16 0.3786(6) 0.0491(8) 0.1565(4) 1 0.7(12)
Na2 Na 4 0 0.25 0.625 1 0.7(12)
Y1 Y 4 0 0.25 0.125 1 0.4(12)
W1 W 16 0.18246(7) 0.15682(12) 0.38569(7) 1 0.4(12)
O1 O 16 0.1719(13) 0.0365(11) 0.4914(10) 1 0.7(12)
O2 O 16 0.0798(12) 0.1361(10) 0.2877(9) 1 0.7(12)
O3 O 16 0.1708(12) 0.3297(10) 0.1908(9) 1 0.7(12)
O4 O 16 0.1548(12) 0.2795(11) 0.4823(12) 1 0.7(12)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.190(14) 1_555 2_554
Na1 O3 2.290(13) 1_555 15_555
Na1 O4 2.327(15) 1_555 11_656
Na1 O4 2.543(15) 1_555 15_555
Na1 O1 2.571(15) 1_555 12_555
Na1 O2 2.586(15) 1_555 8_555
Na2 O4 2.422(14) 1_555 1_555
Na2 O4 2.422(14) 1_555 13_556
Na2 O4 2.422(14) 1_555 3_556
Na2 O4 2.422(14) 1_555 10_555
Y1 O3 2.281(13) 1_555 3_555
Y1 O3 2.281(13) 1_555 13_555
Y1 O3 2.281(13) 1_555 10_555
Y1 O3 2.281(13) 1_555 1_555
Y1 O2 2.436(11) 1_555 3_555
Y1 O2 2.436(11) 1_555 1_555
Y1 O2 2.436(11) 1_555 10_555
Y1 O2 2.436(11) 1_555 13_555
W1 O2 1.634(12) 1_555 1_555
W1 O4 1.808(13) 1_555 1_555
W1 O1 1.829(12) 1_555 1_555
W1 O3 1.895(13) 1_555 15_555
W1 O2 2.901(11) 1_555 14_555
W1 O3 2.968(11) 1_555 1_555
W1 O1 3.166(14) 1_555 12_555
O1 W1 1.829(12) 1_555 1_555
O1 Na1 2.190(14) 1_555 2_555
O1 Na1 2.571(15) 1_555 14_555
O1 O2 2.783(17) 1_555 1_555
O1 O4 2.788(18) 1_555 1_555
O1 O2 2.935(18) 1_555 14_555
O1 O4 2.960(18) 1_555 16_546
O1 O3 3.138(17) 1_555 15_555
O1 O1 3.160(9) 1_555 12_555
O1 O1 3.160(9) 1_555 14_555
O1 W1 3.166(14) 1_555 14_555
O2 W1 1.634(12) 1_555 1_555
O2 Y1 2.436(11) 1_555 1_555
O2 Na1 2.586(15) 1_555 8_455
O2 O3 2.671(15) 1_555 13_555
O2 O3 2.682(17) 1_555 1_555
O2 O1 2.783(17) 1_555 1_555
O2 O4 2.881(17) 1_555 1_555
O2 O3 2.889(19) 1_555 15_555
O2 W1 2.901(11) 1_555 12_555
O2 O1 2.935(18) 1_555 12_555
O2 O4 2.991(18) 1_555 12_555
O2 O3 3.095(18) 1_555 10_555
O2 O2 3.18(2) 1_555 10_555
O3 W1 1.895(13) 1_555 15_555
O3 Y1 2.281(13) 1_555 1_555
O3 Na1 2.290(13) 1_555 15_555
O3 O2 2.671(15) 1_555 3_555
O3 O2 2.682(17) 1_555 1_555
O3 O2 2.889(19) 1_555 15_555
O3 O3 2.90(2) 1_555 15_555
O3 W1 2.968(11) 1_555 1_555
O3 O4 3.064(18) 1_555 15_555
O3 O2 3.095(18) 1_555 10_555
O3 O1 3.138(17) 1_555 15_555
O4 W1 1.808(13) 1_555 1_555
O4 Na1 2.327(15) 1_555 5_566
O4 Na2 2.422(14) 1_555 1_555
O4 Na1 2.543(15) 1_555 15_555
O4 O1 2.788(18) 1_555 1_555
O4 O2 2.881(17) 1_555 1_555
O4 O1 2.960(18) 1_555 16_556
O4 O2 2.991(18) 1_555 14_555
O4 O3 3.064(18) 1_555 15_555
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 Na1 O1 148.5(6) 15_555 1_555 2_554
O4 Na1 O3 97.5(5) 11_656 1_555 15_555
O4 Na1 O1 105.4(6) 11_656 1_555 2_554
O4 Na1 O4 161.8(5) 15_555 1_555 11_656
O4 Na1 O3 88.0(5) 15_555 1_555 15_555
O4 Na1 O1 77.0(5) 15_555 1_555 2_554
O1 Na1 O4 123.9(5) 12_555 1_555 15_555
O1 Na1 O4 74.2(5) 12_555 1_555 11_656
O1 Na1 O3 83.0(5) 12_555 1_555 15_555
O1 Na1 O1 82.8(4) 12_555 1_555 2_554
O2 Na1 O1 141.2(4) 8_555 1_555 12_555
O2 Na1 O4 89.4(5) 8_555 1_555 15_555
O2 Na1 O4 74.8(5) 8_555 1_555 11_656
O2 Na1 O3 78.6(5) 8_555 1_555 15_555
O2 Na1 O1 128.0(5) 8_555 1_555 2_554
O4 Na2 O4 116.5(4) 13_556 1_555 1_555
O4 Na2 O4 96.2(6) 3_556 1_555 13_556
O4 Na2 O4 116.5(4) 3_556 1_555 1_555
O4 Na2 O4 116.5(4) 10_555 1_555 3_556
O4 Na2 O4 116.5(4) 10_555 1_555 13_556
O4 Na2 O4 96.2(6) 10_555 1_555 1_555
O3 Y1 O3 141.8(5) 13_555 1_555 3_555
O3 Y1 O3 96.14(16) 10_555 1_555 13_555
O3 Y1 O3 96.14(16) 10_555 1_555 3_555
O3 Y1 O3 141.8(5) 1_555 1_555 10_555
O3 Y1 O3 96.14(16) 1_555 1_555 13_555
O3 Y1 O3 96.14(16) 1_555 1_555 3_555
O2 Y1 O3 68.9(4) 3_555 1_555 1_555
O2 Y1 O3 148.8(4) 3_555 1_555 10_555
O2 Y1 O3 81.9(4) 3_555 1_555 13_555
O2 Y1 O3 69.2(4) 3_555 1_555 3_555
O2 Y1 O2 125.0(3) 1_555 1_555 3_555
O2 Y1 O3 69.2(4) 1_555 1_555 1_555
O2 Y1 O3 81.9(4) 1_555 1_555 10_555
O2 Y1 O3 68.9(4) 1_555 1_555 13_555
O2 Y1 O3 148.8(4) 1_555 1_555 3_555
O2 Y1 O2 81.5(5) 10_555 1_555 1_555
O2 Y1 O2 125.0(3) 10_555 1_555 3_555
O2 Y1 O3 81.9(4) 10_555 1_555 1_555
O2 Y1 O3 69.2(4) 10_555 1_555 10_555
O2 Y1 O3 148.8(4) 10_555 1_555 13_555
O2 Y1 O3 68.9(4) 10_555 1_555 3_555
O2 Y1 O2 125.0(3) 13_555 1_555 10_555
O2 Y1 O2 125.0(3) 13_555 1_555 1_555
O2 Y1 O2 81.5(5) 13_555 1_555 3_555
O2 Y1 O3 148.8(4) 13_555 1_555 1_555
O2 Y1 O3 68.9(4) 13_555 1_555 10_555
O2 Y1 O3 69.2(4) 13_555 1_555 13_555
O2 Y1 O3 81.9(4) 13_555 1_555 3_555
O4 W1 O2 113.6(6) 1_555 1_555 1_555
O1 W1 O4 100.1(6) 1_555 1_555 1_555
O1 W1 O2 106.8(6) 1_555 1_555 1_555
O3 W1 O1 114.8(6) 15_555 1_555 1_555
O3 W1 O4 111.6(6) 15_555 1_555 1_555
O3 W1 O2 109.7(5) 15_555 1_555 1_555
O2 W1 O3 63.7(4) 14_555 1_555 15_555
O2 W1 O1 72.7(5) 14_555 1_555 1_555
O2 W1 O4 74.9(5) 14_555 1_555 1_555
O2 W1 O2 171.3(5) 14_555 1_555 1_555
O3 W1 O2 116.3(4) 1_555 1_555 14_555
O3 W1 O3 69.2(5) 1_555 1_555 15_555
O3 W1 O1 170.4(4) 1_555 1_555 1_555
O3 W1 O4 85.8(5) 1_555 1_555 1_555
O3 W1 O2 63.8(5) 1_555 1_555 1_555
O1 W1 O3 100.7(3) 12_555 1_555 1_555
O1 W1 O2 105.2(3) 12_555 1_555 14_555
O1 W1 O3 74.5(4) 12_555 1_555 15_555
O1 W1 O1 73.0(3) 12_555 1_555 1_555
O1 W1 O4 172.5(5) 12_555 1_555 1_555
O1 W1 O2 66.8(5) 12_555 1_555 1_555
Na1 O1 W1 156.1(8) 2_555 1_555 1_555
Na1 O1 Na1 98.1(5) 14_555 1_555 2_555
Na1 O1 W1 105.6(6) 14_555 1_555 1_555
O2 O1 Na1 101.7(5) 1_555 1_555 14_555
O2 O1 Na1 142.5(7) 1_555 1_555 2_555
O2 O1 W1 34.2(3) 1_555 1_555 1_555
O4 O1 O2 62.3(4) 1_555 1_555 1_555
O4 O1 Na1 139.3(6) 1_555 1_555 14_555
O4 O1 Na1 117.3(6) 1_555 1_555 2_555
O4 O1 W1 39.7(4) 1_555 1_555 1_555
O2 O1 O4 63.0(5) 14_555 1_555 1_555
O2 O1 O2 104.5(5) 14_555 1_555 1_555
O2 O1 Na1 88.7(5) 14_555 1_555 14_555
O2 O1 Na1 107.5(5) 14_555 1_555 2_555
O2 O1 W1 70.7(5) 14_555 1_555 1_555
O4 O1 O2 123.7(6) 16_546 1_555 14_555
O4 O1 O4 171.4(7) 16_546 1_555 1_555
O4 O1 O2 117.7(6) 16_546 1_555 1_555
O4 O1 Na1 49.2(4) 16_546 1_555 14_555
O4 O1 Na1 56.8(4) 16_546 1_555 2_555
O4 O1 W1 144.8(6) 16_546 1_555 1_555
O3 O1 O4 126.0(6) 15_555 1_555 16_546
O3 O1 O2 52.1(4) 15_555 1_555 14_555
O3 O1 O4 61.9(4) 15_555 1_555 1_555
O3 O1 O2 58.0(4) 15_555 1_555 1_555
O3 O1 Na1 77.7(4) 15_555 1_555 14_555
O3 O1 Na1 158.7(7) 15_555 1_555 2_555
O3 O1 W1 33.2(4) 15_555 1_555 1_555
O1 O1 O3 61.6(3) 12_555 1_555 15_555
O1 O1 O4 71.8(5) 12_555 1_555 16_546
O1 O1 O2 104.5(4) 12_555 1_555 14_555
O1 O1 O4 113.0(5) 12_555 1_555 1_555
O1 O1 O2 58.8(4) 12_555 1_555 1_555
O1 O1 Na1 43.4(4) 12_555 1_555 14_555
O1 O1 Na1 128.4(6) 12_555 1_555 2_555
O1 O1 W1 73.4(3) 12_555 1_555 1_555
O1 O1 O1 143.6(5) 14_555 1_555 12_555
O1 O1 O3 106.2(6) 14_555 1_555 15_555
O1 O1 O4 95.0(4) 14_555 1_555 16_546
O1 O1 O2 54.2(5) 14_555 1_555 14_555
O1 O1 O4 84.9(6) 14_555 1_555 1_555
O1 O1 O2 147.2(6) 14_555 1_555 1_555
O1 O1 Na1 102.3(4) 14_555 1_555 14_555
O1 O1 Na1 53.8(3) 14_555 1_555 2_555
O1 O1 W1 116.6(7) 14_555 1_555 1_555
W1 O1 O1 33.6(3) 14_555 1_555 14_555
W1 O1 O1 112.5(5) 14_555 1_555 12_555
W1 O1 O3 78.4(4) 14_555 1_555 15_555
W1 O1 O4 96.6(5) 14_555 1_555 16_546
W1 O1 O2 30.8(3) 14_555 1_555 14_555
W1 O1 O4 88.1(5) 14_555 1_555 1_555
W1 O1 O2 134.8(5) 14_555 1_555 1_555
W1 O1 Na1 78.2(4) 14_555 1_555 14_555
W1 O1 Na1 80.3(4) 14_555 1_555 2_555
W1 O1 W1 101.4(6) 14_555 1_555 1_555
Y1 O2 W1 135.0(6) 1_555 1_555 1_555
Na1 O2 Y1 93.3(4) 8_455 1_555 1_555
Na1 O2 W1 121.9(6) 8_455 1_555 1_555
O3 O2 Na1 98.2(5) 13_555 1_555 8_455
O3 O2 Y1 52.8(4) 13_555 1_555 1_555
O3 O2 W1 134.1(7) 13_555 1_555 1_555
O3 O2 O3 78.7(4) 1_555 1_555 13_555
O3 O2 Na1 139.7(6) 1_555 1_555 8_455
O3 O2 Y1 52.7(3) 1_555 1_555 1_555
O3 O2 W1 83.1(5) 1_555 1_555 1_555
O1 O2 O3 122.1(6) 1_555 1_555 1_555
O1 O2 O3 134.9(6) 1_555 1_555 13_555
O1 O2 Na1 88.6(5) 1_555 1_555 8_455
O1 O2 Y1 171.7(5) 1_555 1_555 1_555
O1 O2 W1 39.0(4) 1_555 1_555 1_555
O4 O2 O1 58.9(4) 1_555 1_555 1_555
O4 O2 O3 74.2(4) 1_555 1_555 1_555
O4 O2 O3 151.9(6) 1_555 1_555 13_555
O4 O2 Na1 107.2(5) 1_555 1_555 8_455
O4 O2 Y1 112.8(5) 1_555 1_555 1_555
O4 O2 W1 35.1(4) 1_555 1_555 1_555
O3 O2 O4 64.1(4) 15_555 1_555 1_555
O3 O2 O1 67.2(5) 15_555 1_555 1_555
O3 O2 O3 62.6(5) 15_555 1_555 1_555
O3 O2 O3 96.6(5) 15_555 1_555 13_555
O3 O2 Na1 155.5(5) 15_555 1_555 8_455
O3 O2 Y1 111.2(5) 15_555 1_555 1_555
O3 O2 W1 38.1(4) 15_555 1_555 1_555
W1 O2 O3 96.2(4) 12_555 1_555 15_555
W1 O2 O4 153.7(5) 12_555 1_555 1_555
W1 O2 O1 98.3(4) 12_555 1_555 1_555
W1 O2 O3 113.5(4) 12_555 1_555 1_555
W1 O2 O3 39.5(3) 12_555 1_555 13_555
W1 O2 Na1 83.3(4) 12_555 1_555 8_455
W1 O2 Y1 89.9(3) 12_555 1_555 1_555
W1 O2 W1 118.9(6) 12_555 1_555 1_555
O1 O2 W1 36.5(3) 12_555 1_555 12_555
O1 O2 O3 67.3(5) 12_555 1_555 15_555
O1 O2 O4 117.2(5) 12_555 1_555 1_555
O1 O2 O1 67.0(4) 12_555 1_555 1_555
O1 O2 O3 114.4(6) 12_555 1_555 1_555
O1 O2 O3 67.9(4) 12_555 1_555 13_555
O1 O2 Na1 100.8(5) 12_555 1_555 8_455
O1 O2 Y1 120.4(5) 12_555 1_555 1_555
O1 O2 W1 82.5(5) 12_555 1_555 1_555
O4 O2 O1 56.1(4) 12_555 1_555 12_555
O4 O2 W1 35.7(3) 12_555 1_555 12_555
O4 O2 O3 123.4(5) 12_555 1_555 15_555
O4 O2 O4 142.1(6) 12_555 1_555 1_555
O4 O2 O1 88.3(5) 12_555 1_555 1_555
O4 O2 O3 143.7(5) 12_555 1_555 1_555
O4 O2 O3 65.2(5) 12_555 1_555 13_555
O4 O2 Na1 48.7(4) 12_555 1_555 8_455
O4 O2 Y1 99.0(5) 12_555 1_555 1_555
O4 O2 W1 124.9(6) 12_555 1_555 1_555
O3 O2 O4 69.5(4) 10_555 1_555 12_555
O3 O2 O1 121.7(5) 10_555 1_555 12_555
O3 O2 W1 86.5(4) 10_555 1_555 12_555
O3 O2 O3 158.0(5) 10_555 1_555 15_555
O3 O2 O4 118.4(5) 10_555 1_555 1_555
O3 O2 O1 134.2(6) 10_555 1_555 1_555
O3 O2 O3 96.3(5) 10_555 1_555 1_555
O3 O2 O3 71.7(4) 10_555 1_555 13_555
O3 O2 Na1 46.5(3) 10_555 1_555 8_455
O3 O2 Y1 46.9(3) 10_555 1_555 1_555
O3 O2 W1 152.7(6) 10_555 1_555 1_555
O2 O2 O3 50.6(4) 10_555 1_555 10_555
O2 O2 O4 119.0(7) 10_555 1_555 12_555
O2 O2 O1 169.3(4) 10_555 1_555 12_555
O2 O2 W1 133.4(4) 10_555 1_555 12_555
O2 O2 O3 117.1(6) 10_555 1_555 15_555
O2 O2 O4 72.8(4) 10_555 1_555 1_555
O2 O2 O1 123.5(4) 10_555 1_555 1_555
O2 O2 O3 63.0(4) 10_555 1_555 1_555
O2 O2 O3 101.5(4) 10_555 1_555 13_555
O2 O2 Na1 78.7(5) 10_555 1_555 8_455
O2 O2 Y1 49.2(3) 10_555 1_555 1_555
O2 O2 W1 107.0(5) 10_555 1_555 1_555
Y1 O3 W1 129.9(5) 1_555 1_555 15_555
Na1 O3 Y1 106.1(5) 15_555 1_555 1_555
Na1 O3 W1 121.0(6) 15_555 1_555 15_555
O2 O3 Na1 132.3(6) 3_555 1_555 15_555
O2 O3 Y1 58.3(4) 3_555 1_555 1_555
O2 O3 W1 76.8(4) 3_555 1_555 15_555
O2 O3 O2 107.7(6) 1_555 1_555 3_555
O2 O3 Na1 95.4(5) 1_555 1_555 15_555
O2 O3 Y1 58.1(4) 1_555 1_555 1_555
O2 O3 W1 126.8(6) 1_555 1_555 15_555
O2 O3 O2 117.4(5) 15_555 1_555 1_555
O2 O3 O2 108.8(5) 15_555 1_555 3_555
O2 O3 Na1 95.6(5) 15_555 1_555 15_555
O2 O3 Y1 158.0(6) 15_555 1_555 1_555
O2 O3 W1 32.2(3) 15_555 1_555 15_555
O3 O3 O2 55.2(5) 15_555 1_555 15_555
O3 O3 O2 62.2(5) 15_555 1_555 1_555
O3 O3 O2 127.0(7) 15_555 1_555 3_555
O3 O3 Na1 100.6(5) 15_555 1_555 15_555
O3 O3 Y1 115.8(7) 15_555 1_555 1_555
O3 O3 W1 73.2(6) 15_555 1_555 15_555
W1 O3 O3 37.7(3) 1_555 1_555 15_555
W1 O3 O2 89.0(4) 1_555 1_555 15_555
W1 O3 O2 33.1(3) 1_555 1_555 1_555
W1 O3 O2 137.2(5) 1_555 1_555 3_555
W1 O3 Na1 81.4(4) 1_555 1_555 15_555
W1 O3 Y1 90.9(4) 1_555 1_555 1_555
W1 O3 W1 110.8(5) 1_555 1_555 15_555
O4 O3 W1 100.2(4) 15_555 1_555 1_555
O4 O3 O3 68.6(5) 15_555 1_555 15_555
O4 O3 O2 57.8(4) 15_555 1_555 15_555
O4 O3 O2 100.3(5) 15_555 1_555 1_555
O4 O3 O2 62.4(4) 15_555 1_555 3_555
O4 O3 Na1 153.1(6) 15_555 1_555 15_555
O4 O3 Y1 100.7(4) 15_555 1_555 1_555
O4 O3 W1 33.3(3) 15_555 1_555 15_555
O2 O3 O4 151.9(6) 10_555 1_555 15_555
O2 O3 W1 82.0(4) 10_555 1_555 1_555
O2 O3 O3 119.6(6) 10_555 1_555 15_555
O2 O3 O2 150.1(4) 10_555 1_555 15_555
O2 O3 O2 66.4(5) 10_555 1_555 1_555
O2 O3 O2 96.8(5) 10_555 1_555 3_555
O2 O3 Na1 55.0(4) 10_555 1_555 15_555
O2 O3 Y1 51.2(3) 10_555 1_555 1_555
O2 O3 W1 166.5(6) 10_555 1_555 15_555
O1 O3 O2 134.7(5) 15_555 1_555 10_555
O1 O3 O4 53.4(4) 15_555 1_555 15_555
O1 O3 W1 142.1(6) 15_555 1_555 1_555
O1 O3 O3 104.7(7) 15_555 1_555 15_555
O1 O3 O2 54.8(4) 15_555 1_555 15_555
O1 O3 O2 153.5(6) 15_555 1_555 1_555
O1 O3 O2 60.0(4) 15_555 1_555 3_555
O1 O3 Na1 110.1(5) 15_555 1_555 15_555
O1 O3 Y1 118.1(4) 15_555 1_555 1_555
O1 O3 W1 31.9(3) 15_555 1_555 15_555
Na1 O4 W1 123.7(7) 5_566 1_555 1_555
Na2 O4 Na1 102.7(5) 1_555 1_555 5_566
Na2 O4 W1 115.1(6) 1_555 1_555 1_555
Na1 O4 Na2 114.3(5) 15_555 1_555 1_555
Na1 O4 Na1 95.4(5) 15_555 1_555 5_566
Na1 O4 W1 104.4(6) 15_555 1_555 1_555
O1 O4 Na1 143.3(6) 1_555 1_555 15_555
O1 O4 Na2 83.5(5) 1_555 1_555 1_555
O1 O4 Na1 112.4(6) 1_555 1_555 5_566
O1 O4 W1 40.3(4) 1_555 1_555 1_555
O2 O4 O1 58.8(4) 1_555 1_555 1_555
O2 O4 Na1 85.4(5) 1_555 1_555 15_555
O2 O4 Na2 102.4(5) 1_555 1_555 1_555
O2 O4 Na1 152.1(7) 1_555 1_555 5_566
O2 O4 W1 31.3(4) 1_555 1_555 1_555
O1 O4 O2 131.4(6) 16_556 1_555 1_555
O1 O4 O1 168.9(6) 16_556 1_555 1_555
O1 O4 Na1 46.1(4) 16_556 1_555 15_555
O1 O4 Na2 96.8(5) 16_556 1_555 1_555
O1 O4 Na1 56.7(4) 16_556 1_555 5_566
O1 O4 W1 145.1(7) 16_556 1_555 1_555
O2 O4 O1 109.6(6) 14_555 1_555 16_556
O2 O4 O2 100.7(6) 14_555 1_555 1_555
O2 O4 O1 60.9(5) 14_555 1_555 1_555
O2 O4 Na1 125.8(6) 14_555 1_555 15_555
O2 O4 Na2 116.6(5) 14_555 1_555 1_555
O2 O4 Na1 56.5(4) 14_555 1_555 5_566
O2 O4 W1 69.4(5) 14_555 1_555 1_555
O3 O4 O2 52.3(4) 15_555 1_555 14_555
O3 O4 O1 115.2(6) 15_555 1_555 16_556
O3 O4 O2 58.1(4) 15_555 1_555 1_555
O3 O4 O1 64.7(4) 15_555 1_555 1_555
O3 O4 Na1 90.9(5) 15_555 1_555 15_555
O3 O4 Na2 147.9(6) 15_555 1_555 1_555
O3 O4 Na1 94.0(6) 15_555 1_555 5_566
O3 O4 W1 35.1(4) 15_555 1_555 1_555


_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    5.35
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     powder
_pd_char_colour                  colourless
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_diffrn_measurement_device_type  'Seifert 3003 TT'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    300(3)
_diffrn_ambient_temperature      300(3)
_refine_ls_R_I_factor            0.0169
_refine_ls_shift/su_max          0.001
_pd_meas_number_of_points        11501
_pd_proc_number_of_points        11501
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'GE METEOR 1D line detector'
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0246
_pd_proc_ls_prof_wR_factor       0.0371
_refine_special_details          'Rietveld Refinement'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    model
_computing_structure_refinement  'TOPAS 5'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  Chebychev
_refine_ls_number_parameters     46
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na5ErWO44
_database_code_depnum_ccdc_archive 'CCDC 1986873'
loop_
_audit_author_name
_audit_author_address
'Matthias Haemmer'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD002_Na5ErWO44           
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: RESPONSE: An unreasonable high value was determined by TOPAS for R exp. Consequently, both R exp and chi were omitted in the data set.
;
# Added during the CSD deposition process: Thursday 27 February 2020 12:33 PM
# end Validation Reply Form


_chemical_name_mineral           Na5Er(WO4)4
_chemical_formula_weight         1273.56
_chemical_name_systematic        'pentasodium erbium tetratungstate'
_chemical_formula_structural     'Na5 Er (W O4)4'
_chemical_formula_sum            'Na5 O16 Er1 W4'
_chemical_formula_moiety         'Na5 O16 Er1 W4'
_chemical_name_structure_type    Na5Lu(WO4)4
_cell_length_a                   11.42573(13)
_cell_length_b                   11.42573(13)
_cell_length_c                   11.32408(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1478.33(4)

_cell_formula_units_Z            4
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-y+1/4, x+1/4, -z+1/4 '
'-y-1/4, x+1/4, z+1/4 '
'y+1/4, -x-1/4, -z-1/4 '
'y-1/4, -x-1/4, z-1/4 '
'-x, -y, -z '
'x+1/2, y, -z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, -y+1/2, z '
'-y-1/4, x-1/4, -z-1/4 '
'-y+1/4, x-1/4, z-1/4 '
'y-1/4, -x+1/4, -z+1/4 '
'y+1/4, -x+1/4, z+1/4 '
'-x+1/2, -y+1/2, -z+1/2 '
'x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 16 0.3760(8) 0.0427(10) 0.1551(5) 1 0.1(70)
Na2 Na 4 0 0.25 0.625 1 0.1(70)
Er1 Er 4 0 0.25 0.125 1 0.2(70)
W1 W 16 0.18246(9) 0.15691(15) 0.38538(9) 1 0.2(70)
O1 O 16 0.1690(15) 0.0282(13) 0.4917(13) 1 0.1(70)
O2 O 16 0.0671(13) 0.1358(12) 0.2924(11) 1 0.1(70)
O3 O 16 0.1774(14) 0.3260(13) 0.1889(11) 1 0.1(70)
O4 O 16 0.1466(16) 0.2792(13) 0.4919(15) 1 0.1(70)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.085(16) 1_555 2_554
Na1 O4 2.308(19) 1_555 11_656
Na1 O3 2.396(16) 1_555 15_555
Na1 O1 2.462(18) 1_555 12_555
Na1 O2 2.501(17) 1_555 8_555
Na1 O4 2.641(18) 1_555 15_555
Na2 O4 2.278(18) 1_555 13_556
Na2 O4 2.278(18) 1_555 1_555
Na2 O4 2.278(18) 1_555 3_556
Na2 O4 2.278(18) 1_555 10_555
Er1 O3 2.320(16) 1_555 3_555
Er1 O3 2.320(16) 1_555 13_555
Er1 O3 2.320(16) 1_555 10_555
Er1 O3 2.320(16) 1_555 1_555
Er1 O2 2.426(13) 1_555 3_555
Er1 O2 2.426(13) 1_555 1_555
Er1 O2 2.426(13) 1_555 10_555
Er1 O2 2.426(13) 1_555 13_555
W1 O2 1.704(14) 1_555 1_555
W1 O3 1.819(15) 1_555 15_555
W1 O4 1.891(16) 1_555 1_555
W1 O1 1.907(15) 1_555 1_555
W1 O2 2.941(13) 1_555 14_555
W1 O3 2.948(13) 1_555 1_555
W1 O1 3.200(16) 1_555 12_555
O1 W1 1.907(15) 1_555 1_555
O1 Na1 2.085(16) 1_555 2_555
O1 Na1 2.462(18) 1_555 14_555
O1 O2 2.82(2) 1_555 1_555
O1 O4 2.86(2) 1_555 16_546
O1 O4 2.88(2) 1_555 1_555
O1 O2 3.10(2) 1_555 14_555
O1 O1 3.152(10) 1_555 12_555
O1 O1 3.152(10) 1_555 14_555
O1 O3 3.17(2) 1_555 15_555
O1 W1 3.200(16) 1_555 14_555
O2 W1 1.704(14) 1_555 1_555
O2 Er1 2.426(13) 1_555 1_555
O2 Na1 2.501(17) 1_555 8_455
O2 O3 2.719(18) 1_555 13_555
O2 O3 2.77(2) 1_555 1_555
O2 O1 2.82(2) 1_555 1_555
O2 O4 2.93(2) 1_555 1_555
O2 W1 2.941(13) 1_555 12_555
O2 O3 2.96(2) 1_555 15_555
O2 O4 3.00(2) 1_555 12_555
O2 O2 3.03(3) 1_555 10_555
O2 O3 3.06(2) 1_555 10_555
O2 O1 3.10(2) 1_555 12_555
O3 W1 1.819(15) 1_555 15_555
O3 Er1 2.320(16) 1_555 1_555
O3 Na1 2.396(16) 1_555 15_555
O3 O2 2.719(18) 1_555 3_555
O3 O2 2.77(2) 1_555 1_555
O3 O3 2.77(3) 1_555 15_555
O3 W1 2.948(13) 1_555 1_555
O3 O2 2.96(2) 1_555 15_555
O3 O2 3.06(2) 1_555 10_555
O3 O4 3.11(2) 1_555 15_555
O3 O1 3.17(2) 1_555 15_555
O4 W1 1.891(16) 1_555 1_555
O4 Na2 2.278(18) 1_555 1_555
O4 Na1 2.308(19) 1_555 5_566
O4 Na1 2.641(18) 1_555 15_555
O4 O1 2.86(2) 1_555 16_556
O4 O1 2.88(2) 1_555 1_555
O4 O2 2.93(2) 1_555 1_555
O4 O2 3.00(2) 1_555 14_555
O4 O3 3.11(2) 1_555 15_555
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 Na1 O1 106.5(7) 11_656 1_555 2_554
O3 Na1 O4 101.5(6) 15_555 1_555 11_656
O3 Na1 O1 146.6(7) 15_555 1_555 2_554
O1 Na1 O3 83.3(6) 12_555 1_555 15_555
O1 Na1 O4 73.7(6) 12_555 1_555 11_656
O1 Na1 O1 87.4(5) 12_555 1_555 2_554
O2 Na1 O1 140.7(5) 8_555 1_555 12_555
O2 Na1 O3 77.3(5) 8_555 1_555 15_555
O2 Na1 O4 77.1(6) 8_555 1_555 11_656
O2 Na1 O1 126.3(6) 8_555 1_555 2_554
O4 Na1 O2 84.7(6) 15_555 1_555 8_555
O4 Na1 O1 128.6(6) 15_555 1_555 12_555
O4 Na1 O3 87.6(6) 15_555 1_555 15_555
O4 Na1 O4 157.2(6) 15_555 1_555 11_656
O4 Na1 O1 73.5(6) 15_555 1_555 2_554
O4 Na2 O4 116.0(5) 1_555 1_555 13_556
O4 Na2 O4 116.0(5) 3_556 1_555 1_555
O4 Na2 O4 97.1(9) 3_556 1_555 13_556
O4 Na2 O4 116.0(5) 10_555 1_555 3_556
O4 Na2 O4 97.1(9) 10_555 1_555 1_555
O4 Na2 O4 116.0(5) 10_555 1_555 13_556
O3 Er1 O3 143.7(6) 13_555 1_555 3_555
O3 Er1 O3 95.58(19) 10_555 1_555 13_555
O3 Er1 O3 95.58(19) 10_555 1_555 3_555
O3 Er1 O3 143.7(6) 1_555 1_555 10_555
O3 Er1 O3 95.58(19) 1_555 1_555 13_555
O3 Er1 O3 95.58(19) 1_555 1_555 3_555
O2 Er1 O3 69.8(4) 3_555 1_555 1_555
O2 Er1 O3 146.3(4) 3_555 1_555 10_555
O2 Er1 O3 80.3(5) 3_555 1_555 13_555
O2 Er1 O3 71.4(5) 3_555 1_555 3_555
O2 Er1 O2 127.6(4) 1_555 1_555 3_555
O2 Er1 O3 71.4(5) 1_555 1_555 1_555
O2 Er1 O3 80.3(5) 1_555 1_555 10_555
O2 Er1 O3 69.8(4) 1_555 1_555 13_555
O2 Er1 O3 146.3(4) 1_555 1_555 3_555
O2 Er1 O2 77.2(6) 10_555 1_555 1_555
O2 Er1 O2 127.6(4) 10_555 1_555 3_555
O2 Er1 O3 80.3(5) 10_555 1_555 1_555
O2 Er1 O3 71.4(5) 10_555 1_555 10_555
O2 Er1 O3 146.3(4) 10_555 1_555 13_555
O2 Er1 O3 69.8(4) 10_555 1_555 3_555
O2 Er1 O2 127.6(4) 13_555 1_555 10_555
O2 Er1 O2 127.6(4) 13_555 1_555 1_555
O2 Er1 O2 77.2(6) 13_555 1_555 3_555
O2 Er1 O3 146.3(4) 13_555 1_555 1_555
O2 Er1 O3 69.8(4) 13_555 1_555 10_555
O2 Er1 O3 71.4(5) 13_555 1_555 13_555
O2 Er1 O3 80.3(5) 13_555 1_555 3_555
O3 W1 O2 114.2(6) 15_555 1_555 1_555
O4 W1 O3 114.0(7) 1_555 1_555 15_555
O4 W1 O2 109.3(7) 1_555 1_555 1_555
O1 W1 O4 98.6(6) 1_555 1_555 1_555
O1 W1 O3 116.4(7) 1_555 1_555 15_555
O1 W1 O2 102.6(7) 1_555 1_555 1_555
O2 W1 O1 76.1(6) 14_555 1_555 1_555
O2 W1 O4 73.2(6) 14_555 1_555 1_555
O2 W1 O3 64.7(5) 14_555 1_555 15_555
O2 W1 O2 177.4(5) 14_555 1_555 1_555
O3 W1 O2 114.0(4) 1_555 1_555 14_555
O3 W1 O1 168.7(5) 1_555 1_555 1_555
O3 W1 O4 89.6(5) 1_555 1_555 1_555
O3 W1 O3 66.3(7) 1_555 1_555 15_555
O3 W1 O2 67.1(6) 1_555 1_555 1_555
O1 W1 O3 100.1(4) 12_555 1_555 1_555
O1 W1 O2 106.4(4) 12_555 1_555 14_555
O1 W1 O1 71.2(3) 12_555 1_555 1_555
O1 W1 O4 169.3(5) 12_555 1_555 1_555
O1 W1 O3 74.5(5) 12_555 1_555 15_555
O1 W1 O2 71.0(5) 12_555 1_555 1_555
Na1 O1 W1 151.7(9) 2_555 1_555 1_555
Na1 O1 Na1 102.5(6) 14_555 1_555 2_555
Na1 O1 W1 104.7(7) 14_555 1_555 1_555
O2 O1 Na1 103.3(6) 1_555 1_555 14_555
O2 O1 Na1 141.1(9) 1_555 1_555 2_555
O2 O1 W1 36.1(4) 1_555 1_555 1_555
O4 O1 O2 116.6(7) 16_546 1_555 1_555
O4 O1 Na1 50.7(5) 16_546 1_555 14_555
O4 O1 Na1 62.2(6) 16_546 1_555 2_555
O4 O1 W1 144.6(8) 16_546 1_555 1_555
O4 O1 O4 169.1(9) 1_555 1_555 16_546
O4 O1 O2 61.9(5) 1_555 1_555 1_555
O4 O1 Na1 139.8(8) 1_555 1_555 14_555
O4 O1 Na1 111.4(7) 1_555 1_555 2_555
O4 O1 W1 40.5(5) 1_555 1_555 1_555
O2 O1 O4 60.2(5) 14_555 1_555 1_555
O2 O1 O4 128.8(7) 14_555 1_555 16_546
O2 O1 O2 103.3(5) 14_555 1_555 1_555
O2 O1 Na1 91.3(6) 14_555 1_555 14_555
O2 O1 Na1 104.7(7) 14_555 1_555 2_555
O2 O1 W1 67.2(5) 14_555 1_555 1_555
O1 O1 O2 103.9(5) 12_555 1_555 14_555
O1 O1 O4 114.3(6) 12_555 1_555 1_555
O1 O1 O4 71.5(6) 12_555 1_555 16_546
O1 O1 O2 62.2(4) 12_555 1_555 1_555
O1 O1 Na1 41.4(4) 12_555 1_555 14_555
O1 O1 Na1 133.7(8) 12_555 1_555 2_555
O1 O1 W1 73.9(4) 12_555 1_555 1_555
O1 O1 O1 143.8(5) 14_555 1_555 12_555
O1 O1 O2 53.7(5) 14_555 1_555 14_555
O1 O1 O4 81.0(7) 14_555 1_555 1_555
O1 O1 O4 99.6(5) 14_555 1_555 16_546
O1 O1 O2 143.0(7) 14_555 1_555 1_555
O1 O1 Na1 105.5(5) 14_555 1_555 14_555
O1 O1 Na1 51.3(4) 14_555 1_555 2_555
O1 O1 W1 112.8(8) 14_555 1_555 1_555
O3 O1 O1 105.1(7) 15_555 1_555 14_555
O3 O1 O1 61.5(4) 15_555 1_555 12_555
O3 O1 O2 51.4(4) 15_555 1_555 14_555
O3 O1 O4 61.7(5) 15_555 1_555 1_555
O3 O1 O4 127.9(7) 15_555 1_555 16_546
O3 O1 O2 58.9(5) 15_555 1_555 1_555
O3 O1 Na1 78.5(5) 15_555 1_555 14_555
O3 O1 Na1 156.1(8) 15_555 1_555 2_555
O3 O1 W1 30.9(4) 15_555 1_555 1_555
W1 O1 O3 77.5(5) 14_555 1_555 15_555
W1 O1 O1 34.9(3) 14_555 1_555 14_555
W1 O1 O1 110.5(5) 14_555 1_555 12_555
W1 O1 O2 31.3(3) 14_555 1_555 14_555
W1 O1 O4 86.3(5) 14_555 1_555 1_555
W1 O1 O4 100.5(6) 14_555 1_555 16_546
W1 O1 O2 134.1(6) 14_555 1_555 1_555
W1 O1 Na1 79.4(5) 14_555 1_555 14_555
W1 O1 Na1 79.2(5) 14_555 1_555 2_555
W1 O1 W1 98.3(6) 14_555 1_555 1_555
Er1 O2 W1 130.6(7) 1_555 1_555 1_555
Na1 O2 Er1 97.9(6) 8_455 1_555 1_555
Na1 O2 W1 126.1(7) 8_455 1_555 1_555
O3 O2 Na1 98.6(6) 13_555 1_555 8_455
O3 O2 Er1 53.3(4) 13_555 1_555 1_555
O3 O2 W1 127.2(8) 13_555 1_555 1_555
O3 O2 O3 77.5(5) 1_555 1_555 13_555
O3 O2 Na1 146.2(7) 1_555 1_555 8_455
O3 O2 Er1 52.5(4) 1_555 1_555 1_555
O3 O2 W1 78.4(6) 1_555 1_555 1_555
O1 O2 O3 119.5(7) 1_555 1_555 1_555
O1 O2 O3 129.8(7) 1_555 1_555 13_555
O1 O2 Na1 89.1(6) 1_555 1_555 8_455
O1 O2 Er1 171.9(6) 1_555 1_555 1_555
O1 O2 W1 41.3(5) 1_555 1_555 1_555
O4 O2 O1 60.0(5) 1_555 1_555 1_555
O4 O2 O3 75.4(5) 1_555 1_555 1_555
O4 O2 O3 151.4(7) 1_555 1_555 13_555
O4 O2 Na1 108.9(6) 1_555 1_555 8_455
O4 O2 Er1 113.5(6) 1_555 1_555 1_555
O4 O2 W1 37.5(4) 1_555 1_555 1_555
W1 O2 O4 151.1(6) 12_555 1_555 1_555
W1 O2 O1 95.6(5) 12_555 1_555 1_555
W1 O2 O3 108.5(5) 12_555 1_555 1_555
W1 O2 O3 37.2(4) 12_555 1_555 13_555
W1 O2 Na1 84.0(5) 12_555 1_555 8_455
W1 O2 Er1 89.1(4) 12_555 1_555 1_555
W1 O2 W1 114.1(7) 12_555 1_555 1_555
O3 O2 W1 93.5(5) 15_555 1_555 12_555
O3 O2 O4 63.7(5) 15_555 1_555 1_555
O3 O2 O1 66.4(5) 15_555 1_555 1_555
O3 O2 O3 57.8(6) 15_555 1_555 1_555
O3 O2 O3 94.1(6) 15_555 1_555 13_555
O3 O2 Na1 155.1(6) 15_555 1_555 8_455
O3 O2 Er1 106.8(5) 15_555 1_555 1_555
O3 O2 W1 34.1(4) 15_555 1_555 1_555
O4 O2 O3 120.6(6) 12_555 1_555 15_555
O4 O2 W1 37.1(4) 12_555 1_555 12_555
O4 O2 O4 140.2(8) 12_555 1_555 1_555
O4 O2 O1 84.7(6) 12_555 1_555 1_555
O4 O2 O3 143.1(6) 12_555 1_555 1_555
O4 O2 O3 65.7(5) 12_555 1_555 13_555
O4 O2 Na1 48.5(5) 12_555 1_555 8_455
O4 O2 Er1 103.0(6) 12_555 1_555 1_555
O4 O2 W1 122.0(7) 12_555 1_555 1_555
O2 O2 O4 126.8(8) 10_555 1_555 12_555
O2 O2 O3 111.9(7) 10_555 1_555 15_555
O2 O2 W1 137.1(5) 10_555 1_555 12_555
O2 O2 O4 71.1(5) 10_555 1_555 1_555
O2 O2 O1 125.8(4) 10_555 1_555 1_555
O2 O2 O3 63.5(5) 10_555 1_555 1_555
O2 O2 O3 104.3(4) 10_555 1_555 13_555
O2 O2 Na1 85.6(7) 10_555 1_555 8_455
O2 O2 Er1 51.4(3) 10_555 1_555 1_555
O2 O2 W1 105.7(7) 10_555 1_555 1_555
O3 O2 O2 54.2(5) 10_555 1_555 10_555
O3 O2 O4 73.9(5) 10_555 1_555 12_555
O3 O2 O3 155.1(6) 10_555 1_555 15_555
O3 O2 W1 88.4(5) 10_555 1_555 12_555
O3 O2 O4 119.8(6) 10_555 1_555 1_555
O3 O2 O1 138.2(7) 10_555 1_555 1_555
O3 O2 O3 98.1(6) 10_555 1_555 1_555
O3 O2 O3 72.7(5) 10_555 1_555 13_555
O3 O2 Na1 49.8(4) 10_555 1_555 8_455
O3 O2 Er1 48.3(4) 10_555 1_555 1_555
O3 O2 W1 157.3(7) 10_555 1_555 1_555
O1 O2 O3 124.3(6) 12_555 1_555 10_555
O1 O2 O2 168.2(4) 12_555 1_555 10_555
O1 O2 O4 56.3(5) 12_555 1_555 12_555
O1 O2 O3 64.4(5) 12_555 1_555 15_555
O1 O2 W1 36.7(3) 12_555 1_555 12_555
O1 O2 O4 114.4(6) 12_555 1_555 1_555
O1 O2 O1 64.2(4) 12_555 1_555 1_555
O1 O2 O3 106.8(6) 12_555 1_555 1_555
O1 O2 O3 65.6(5) 12_555 1_555 13_555
O1 O2 Na1 101.7(6) 12_555 1_555 8_455
O1 O2 Er1 117.8(5) 12_555 1_555 1_555
O1 O2 W1 77.7(6) 12_555 1_555 1_555
Er1 O3 W1 131.7(7) 1_555 1_555 15_555
Na1 O3 Er1 104.0(6) 15_555 1_555 1_555
Na1 O3 W1 119.8(7) 15_555 1_555 15_555
O2 O3 Na1 131.8(7) 3_555 1_555 15_555
O2 O3 Er1 56.9(4) 3_555 1_555 1_555
O2 O3 W1 78.0(5) 3_555 1_555 15_555
O2 O3 O2 104.9(7) 1_555 1_555 3_555
O2 O3 Na1 93.6(6) 1_555 1_555 15_555
O2 O3 Er1 56.1(4) 1_555 1_555 1_555
O2 O3 W1 132.8(8) 1_555 1_555 15_555
O3 O3 O2 64.5(6) 15_555 1_555 1_555
O3 O3 O2 128.1(8) 15_555 1_555 3_555
O3 O3 Na1 100.1(7) 15_555 1_555 15_555
O3 O3 Er1 116.4(8) 15_555 1_555 1_555
O3 O3 W1 76.8(8) 15_555 1_555 15_555
W1 O3 O3 36.9(4) 1_555 1_555 15_555
W1 O3 O2 34.5(3) 1_555 1_555 1_555
W1 O3 O2 135.1(6) 1_555 1_555 3_555
W1 O3 Na1 81.9(4) 1_555 1_555 15_555
W1 O3 Er1 90.4(5) 1_555 1_555 1_555
W1 O3 W1 113.7(7) 1_555 1_555 15_555
O2 O3 W1 91.3(5) 15_555 1_555 1_555
O2 O3 O3 57.7(6) 15_555 1_555 15_555
O2 O3 O2 122.2(6) 15_555 1_555 1_555
O2 O3 O2 109.7(6) 15_555 1_555 3_555
O2 O3 Na1 96.1(6) 15_555 1_555 15_555
O2 O3 Er1 159.9(7) 15_555 1_555 1_555
O2 O3 W1 31.7(4) 15_555 1_555 15_555
O2 O3 O2 148.4(5) 10_555 1_555 15_555
O2 O3 W1 79.8(4) 10_555 1_555 1_555
O2 O3 O3 116.4(8) 10_555 1_555 15_555
O2 O3 O2 62.3(6) 10_555 1_555 1_555
O2 O3 O2 97.6(6) 10_555 1_555 3_555
O2 O3 Na1 52.9(4) 10_555 1_555 15_555
O2 O3 Er1 51.4(4) 10_555 1_555 1_555
O2 O3 W1 164.8(8) 10_555 1_555 15_555
O4 O3 O2 153.8(7) 15_555 1_555 10_555
O4 O3 O2 57.7(5) 15_555 1_555 15_555
O4 O3 W1 103.3(5) 15_555 1_555 1_555
O4 O3 O3 72.5(7) 15_555 1_555 15_555
O4 O3 O2 105.6(6) 15_555 1_555 1_555
O4 O3 O2 61.5(5) 15_555 1_555 3_555
O4 O3 Na1 153.0(7) 15_555 1_555 15_555
O4 O3 Er1 102.4(6) 15_555 1_555 1_555
O4 O3 W1 33.7(4) 15_555 1_555 15_555
O1 O3 O4 54.6(5) 15_555 1_555 15_555
O1 O3 O2 132.7(6) 15_555 1_555 10_555
O1 O3 O2 54.7(5) 15_555 1_555 15_555
O1 O3 W1 145.2(6) 15_555 1_555 1_555
O1 O3 O3 108.7(9) 15_555 1_555 15_555
O1 O3 O2 159.6(7) 15_555 1_555 1_555
O1 O3 O2 62.9(5) 15_555 1_555 3_555
O1 O3 Na1 106.7(6) 15_555 1_555 15_555
O1 O3 Er1 118.7(5) 15_555 1_555 1_555
O1 O3 W1 32.6(4) 15_555 1_555 15_555
Na2 O4 W1 118.2(8) 1_555 1_555 1_555
Na1 O4 Na2 105.4(7) 5_566 1_555 1_555
Na1 O4 W1 120.8(9) 5_566 1_555 1_555
Na1 O4 Na1 91.6(6) 15_555 1_555 5_566
Na1 O4 Na2 117.3(7) 15_555 1_555 1_555
Na1 O4 W1 100.9(7) 15_555 1_555 1_555
O1 O4 Na1 44.3(4) 16_556 1_555 15_555
O1 O4 Na1 55.6(5) 16_556 1_555 5_566
O1 O4 Na2 99.7(6) 16_556 1_555 1_555
O1 O4 W1 139.2(8) 16_556 1_555 1_555
O1 O4 O1 169.1(9) 1_555 1_555 16_556
O1 O4 Na1 140.8(7) 1_555 1_555 15_555
O1 O4 Na1 113.8(8) 1_555 1_555 5_566
O1 O4 Na2 85.4(6) 1_555 1_555 1_555
O1 O4 W1 40.9(4) 1_555 1_555 1_555
O2 O4 O1 58.0(5) 1_555 1_555 1_555
O2 O4 O1 129.3(7) 1_555 1_555 16_556
O2 O4 Na1 85.1(6) 1_555 1_555 15_555
O2 O4 Na1 151.1(9) 1_555 1_555 5_566
O2 O4 Na2 101.6(7) 1_555 1_555 1_555
O2 O4 W1 33.2(4) 1_555 1_555 1_555
O2 O4 O2 102.9(7) 14_555 1_555 1_555
O2 O4 O1 63.5(6) 14_555 1_555 1_555
O2 O4 O1 105.7(7) 14_555 1_555 16_556
O2 O4 Na1 119.4(7) 14_555 1_555 15_555
O2 O4 Na1 54.3(5) 14_555 1_555 5_566
O2 O4 Na2 119.3(7) 14_555 1_555 1_555
O2 O4 W1 69.7(6) 14_555 1_555 1_555
O3 O4 O2 52.8(5) 15_555 1_555 14_555
O3 O4 O2 58.5(5) 15_555 1_555 1_555
O3 O4 O1 63.7(5) 15_555 1_555 1_555
O3 O4 O1 111.7(7) 15_555 1_555 16_556
O3 O4 Na1 86.9(5) 15_555 1_555 15_555
O3 O4 Na1 92.6(7) 15_555 1_555 5_566
O3 O4 Na2 148.6(7) 15_555 1_555 1_555
O3 O4 W1 32.3(4) 15_555 1_555 1_555

_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    5.72
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     powder
_pd_char_colour                  pink
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_diffrn_measurement_device_type  'Seifert 3003 TT'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    300(3)
_diffrn_ambient_temperature      300(3)
_refine_ls_R_I_factor            0.016
_refine_ls_shift/su_max          0.001
_pd_meas_number_of_points        11501
_pd_proc_number_of_points        11501
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_inc        0.01
_diffrn_detector                 'Ge solid-state'
_diffrn_detector_type            'GE METEOR 1D line detector'
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.0261
_pd_proc_ls_prof_wR_factor       0.0394
_refine_special_details          'Rietveld Refinement'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    model
_computing_structure_refinement  'TOPAS 5'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  Chebychev
_refine_ls_number_parameters     46
