# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_22222
_database_code_depnum_ccdc_archive 'CCDC 1576455'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-01-18 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            'Ba1.75 Na0.50 S4 Sn'
_chemical_formula_weight         498.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

_cell_length_a                   14.807(4)
_cell_length_b                   14.807(4)
_cell_length_c                   14.807(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3246(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2836
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.082
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    12.412
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6736
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.370
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_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             483
_reflns_number_gt                465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+225.2117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         483
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Ba1 Ba 0.48092(13) 0.0000 0.7500 0.0298(6) Uani 1 2 d S T P . .
Sn1 Sn 0.26379(8) 0.23621(8) 0.76379(8) 0.0151(6) Uani 1 3 d S T P . .
S1 S 0.3515(3) 0.3404(3) 0.6773(3) 0.0212(10) Uani 1 1 d . . . . .
S2 S 0.3560(3) 0.1440(3) 0.8560(3) 0.030(2) Uani 1 3 d S T P . .
Na1 Na 0.5000 0.2500 0.6250 0.12(3) Uiso 0.6667 4 d S . P . .
Ba2 Ba 0.5000 0.2500 0.6250 0.12(3) Uiso 0.3333 4 d S . P . .


_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
Ba1 S1 3.152(5) 10_556 ?
Ba1 S1 3.152(5) 40_434 ?
Ba1 S1 3.203(4) 4_546 ?
Ba1 S1 3.203(4) 30_544 ?
Ba1 S2 3.229(4) . ?
Ba1 S2 3.229(4) 5_556 ?
Ba1 S1 3.593(5) 3_655 ?
Ba1 S1 3.593(5) 7_646 ?
Ba1 Sn1 3.9415(17) 30_544 ?
Ba1 Sn1 3.9415(17) 4_546 ?
Ba1 Na1 4.1483(11) 5_556 ?
Ba1 Ba2 4.1483(11) 5_556 ?
Sn1 S2 2.365(9) . ?
Sn1 S1 2.389(5) . ?
Sn1 S1 2.389(5) 37_455 ?
Sn1 S1 2.389(5) 23_565 ?
Sn1 Ba1 3.9415(17) 42_344 ?
Sn1 Ba1 3.9415(17) 2_556 ?
Sn1 Ba1 3.9415(17) 34_455 ?
Sn1 Ba2 4.0618(11) 33_445 ?
Sn1 Ba2 4.0618(11) 12_546 ?
S1 Na1 2.688(5) . ?
S1 Ba1 3.152(5) 34_455 ?
S1 Ba1 3.203(4) 2_556 ?
S1 Ba1 3.593(5) 3_655 ?
S2 Ba1 3.229(4) 41_545 ?
S2 Ba1 3.229(4) 11_656 ?
Na1 S1 2.688(5) 4_546 ?
Na1 S1 2.688(5) 2_556 ?
Na1 S1 2.688(5) 3_655 ?
Na1 Ba1 4.1483(11) 3_655 ?
Na1 Ba1 4.1483(11) 2_556 ?
Na1 Ba1 4.1483(11) 4_546 ?

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
S1 Ba1 S1 111.01(17) 10_556 40_434 ?
S1 Ba1 S1 129.86(13) 10_556 4_546 ?
S1 Ba1 S1 74.48(17) 40_434 4_546 ?
S1 Ba1 S1 74.48(17) 10_556 30_544 ?
S1 Ba1 S1 129.86(13) 40_434 30_544 ?
S1 Ba1 S1 141.52(18) 4_546 30_544 ?
S1 Ba1 S2 74.58(14) 10_556 . ?
S1 Ba1 S2 156.13(15) 40_434 . ?
S1 Ba1 S2 84.26(16) 4_546 . ?
S1 Ba1 S2 73.89(14) 30_544 . ?
S1 Ba1 S2 156.13(15) 10_556 5_556 ?
S1 Ba1 S2 74.58(14) 40_434 5_556 ?
S1 Ba1 S2 73.89(14) 4_546 5_556 ?
S1 Ba1 S2 84.26(16) 30_544 5_556 ?
S2 Ba1 S2 110.13(14) . 5_556 ?
S1 Ba1 S1 66.97(6) 10_556 3_655 ?
S1 Ba1 S1 66.97(6) 40_434 3_655 ?
S1 Ba1 S1 70.94(14) 4_546 3_655 ?
S1 Ba1 S1 141.43(16) 30_544 3_655 ?
S2 Ba1 S1 96.14(8) . 3_655 ?
S2 Ba1 S1 133.17(17) 5_556 3_655 ?
S1 Ba1 S1 66.97(6) 10_556 7_646 ?
S1 Ba1 S1 66.97(6) 40_434 7_646 ?
S1 Ba1 S1 141.43(15) 4_546 7_646 ?
S1 Ba1 S1 70.94(14) 30_544 7_646 ?
S2 Ba1 S1 133.17(17) . 7_646 ?
S2 Ba1 S1 96.14(8) 5_556 7_646 ?
S1 Ba1 S1 92.61(16) 3_655 7_646 ?
S1 Ba1 Sn1 37.30(9) 10_556 30_544 ?
S1 Ba1 Sn1 130.96(10) 40_434 30_544 ?
S1 Ba1 Sn1 151.29(9) 4_546 30_544 ?
S1 Ba1 Sn1 37.28(9) 30_544 30_544 ?
S2 Ba1 Sn1 67.86(14) . 30_544 ?
S2 Ba1 Sn1 121.22(14) 5_556 30_544 ?
S1 Ba1 Sn1 104.23(8) 3_655 30_544 ?
S1 Ba1 Sn1 65.39(8) 7_646 30_544 ?
S1 Ba1 Sn1 130.96(10) 10_556 4_546 ?
S1 Ba1 Sn1 37.30(9) 40_434 4_546 ?
S1 Ba1 Sn1 37.28(8) 4_546 4_546 ?
S1 Ba1 Sn1 151.29(9) 30_544 4_546 ?
S2 Ba1 Sn1 121.22(14) . 4_546 ?
S2 Ba1 Sn1 67.86(14) 5_556 4_546 ?
S1 Ba1 Sn1 65.39(8) 3_655 4_546 ?
S1 Ba1 Sn1 104.23(8) 7_646 4_546 ?
Sn1 Ba1 Sn1 165.81(6) 30_544 4_546 ?
S1 Ba1 Na1 86.09(9) 10_556 5_556 ?
S1 Ba1 Na1 89.49(9) 40_434 5_556 ?
S1 Ba1 Na1 143.76(9) 4_546 5_556 ?
S1 Ba1 Na1 40.39(9) 30_544 5_556 ?
S2 Ba1 Na1 114.28(11) . 5_556 ?
S2 Ba1 Na1 70.54(10) 5_556 5_556 ?
S1 Ba1 Na1 132.36(9) 3_655 5_556 ?
S1 Ba1 Na1 39.83(8) 7_646 5_556 ?
Sn1 Ba1 Na1 60.211(16) 30_544 5_556 ?
Sn1 Ba1 Na1 118.684(16) 4_546 5_556 ?
S1 Ba1 Ba2 86.09(9) 10_556 5_556 ?
S1 Ba1 Ba2 89.49(9) 40_434 5_556 ?
S1 Ba1 Ba2 143.76(9) 4_546 5_556 ?
S1 Ba1 Ba2 40.39(9) 30_544 5_556 ?
S2 Ba1 Ba2 114.28(11) . 5_556 ?
S2 Ba1 Ba2 70.54(10) 5_556 5_556 ?
S1 Ba1 Ba2 132.36(9) 3_655 5_556 ?
S1 Ba1 Ba2 39.83(8) 7_646 5_556 ?
Sn1 Ba1 Ba2 60.211(16) 30_544 5_556 ?
Sn1 Ba1 Ba2 118.684(16) 4_546 5_556 ?
Na1 Ba1 Ba2 0.0 5_556 5_556 ?
S2 Sn1 S1 111.63(11) . . ?
S2 Sn1 S1 111.63(11) . 37_455 ?
S1 Sn1 S1 107.22(12) . 37_455 ?
S2 Sn1 S1 111.63(11) . 23_565 ?
S1 Sn1 S1 107.22(12) . 23_565 ?
S1 Sn1 S1 107.22(12) 37_455 23_565 ?
S2 Sn1 Ba1 132.33(3) . 42_344 ?
S1 Sn1 Ba1 116.03(12) . 42_344 ?
S1 Sn1 Ba1 54.33(11) 37_455 42_344 ?
S1 Sn1 Ba1 53.09(12) 23_565 42_344 ?
S2 Sn1 Ba1 132.33(3) . 2_556 ?
S1 Sn1 Ba1 54.33(11) . 2_556 ?
S1 Sn1 Ba1 53.09(12) 37_455 2_556 ?
S1 Sn1 Ba1 116.03(12) 23_565 2_556 ?
Ba1 Sn1 Ba1 79.62(4) 42_344 2_556 ?
S2 Sn1 Ba1 132.33(3) . 34_455 ?
S1 Sn1 Ba1 53.09(12) . 34_455 ?
S1 Sn1 Ba1 116.03(12) 37_455 34_455 ?
S1 Sn1 Ba1 54.33(11) 23_565 34_455 ?
Ba1 Sn1 Ba1 79.62(4) 42_344 34_455 ?
Ba1 Sn1 Ba1 79.62(4) 2_556 34_455 ?
S2 Sn1 Ba2 79.86(3) . 33_445 ?
S1 Sn1 Ba2 143.52(11) . 33_445 ?
S1 Sn1 Ba2 39.48(11) 37_455 33_445 ?
S1 Sn1 Ba2 99.35(11) 23_565 33_445 ?
Ba1 Sn1 Ba2 62.419(8) 42_344 33_445 ?
Ba1 Sn1 Ba2 91.74(3) 2_556 33_445 ?
Ba1 Sn1 Ba2 142.02(5) 34_455 33_445 ?
S2 Sn1 Ba2 79.86(3) . 12_546 ?
S1 Sn1 Ba2 99.35(11) . 12_546 ?
S1 Sn1 Ba2 143.52(11) 37_455 12_546 ?
S1 Sn1 Ba2 39.48(11) 23_565 12_546 ?
Ba1 Sn1 Ba2 91.74(3) 42_344 12_546 ?
Ba1 Sn1 Ba2 142.02(5) 2_556 12_546 ?
Ba1 Sn1 Ba2 62.419(8) 34_455 12_546 ?
Ba2 Sn1 Ba2 116.970(16) 33_445 12_546 ?
Sn1 S1 Na1 106.12(17) . . ?
Sn1 S1 Ba1 89.61(15) . 34_455 ?
Na1 S1 Ba1 159.23(17) . 34_455 ?
Sn1 S1 Ba1 88.39(13) . 2_556 ?
Na1 S1 Ba1 89.07(13) . 2_556 ?
Ba1 S1 Ba1 105.16(13) 34_455 2_556 ?
Sn1 S1 Ba1 129.76(17) . 3_655 ?
Na1 S1 Ba1 81.29(11) . 3_655 ?
Ba1 S1 Ba1 78.19(11) 34_455 3_655 ?
Ba1 S1 Ba1 141.86(15) 2_556 3_655 ?
Sn1 S2 Ba1 115.54(14) . 41_545 ?
Sn1 S2 Ba1 115.54(14) . . ?
Ba1 S2 Ba1 102.78(17) 41_545 . ?
Sn1 S2 Ba1 115.54(14) . 11_656 ?
Ba1 S2 Ba1 102.78(17) 41_545 11_656 ?
Ba1 S2 Ba1 102.78(17) . 11_656 ?
S1 Na1 S1 146.54(19) 4_546 2_556 ?
S1 Na1 S1 94.75(5) 4_546 3_655 ?
S1 Na1 S1 94.75(5) 2_556 3_655 ?
S1 Na1 S1 94.75(5) 4_546 . ?
S1 Na1 S1 94.75(5) 2_556 . ?
S1 Na1 S1 146.54(19) 3_655 . ?
S1 Na1 Ba1 153.18(10) 4_546 3_655 ?
S1 Na1 Ba1 50.54(9) 2_556 3_655 ?
S1 Na1 Ba1 105.07(10) 3_655 3_655 ?
S1 Na1 Ba1 58.88(10) . 3_655 ?
S1 Na1 Ba1 58.87(10) 4_546 2_556 ?
S1 Na1 Ba1 105.07(10) 2_556 2_556 ?
S1 Na1 Ba1 153.18(10) 3_655 2_556 ?
S1 Na1 Ba1 50.54(9) . 2_556 ?
Ba1 Na1 Ba1 101.483(1) 3_655 2_556 ?
S1 Na1 Ba1 105.07(10) 4_546 4_546 ?
S1 Na1 Ba1 58.87(10) 2_556 4_546 ?
S1 Na1 Ba1 50.54(9) 3_655 4_546 ?
S1 Na1 Ba1 153.18(10) . 4_546 ?
Ba1 Na1 Ba1 101.483(1) 3_655 4_546 ?
Ba1 Na1 Ba1 127.003(2) 2_556 4_546 ?


_refine_diff_density_max         2.068
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.244

####################################################################### 
# 
# 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_333
_database_code_depnum_ccdc_archive 'CCDC 1576458'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba1.75 Li0.50 Se4 Sn'
_chemical_formula_weight         678.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I-43d '

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

_cell_length_a                   15.1628(5)
_cell_length_b                   15.1628(5)
_cell_length_c                   15.1628(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3486.1(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2469
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.170
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4568
_exptl_absorpt_coefficient_mu    27.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1873
_exptl_absorpt_correction_T_max  0.3138
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9888
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.42
_reflns_number_total             672
_reflns_number_gt                645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0170P)²+46.7632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         672
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.01885(3) 0.48115(3) 0.51885(3) 0.01522(19) Uani 1 3 d S . .
Ba1 Ba 0.0000 0.7500 0.48593(6) 0.0290(2) Uani 1 2 d S . .
Se1 Se 0.11238(5) 0.57129(5) 0.41502(5) 0.01935(19) Uani 1 1 d . . .
Se2 Se 0.11335(6) 0.38665(6) 0.61335(6) 0.0383(4) Uani 1 3 d S . .
Li1 Li 0.2500 0.6250 0.5000 0.12(14) Uiso 0.67 4 d SP . .
Ba2 Ba 0.2500 0.6250 0.5000 0.12(14) Uiso 0.33 4 d SP . .


_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
Sn1 Se2 2.4818(16) . ?
Sn1 Se1 2.5215(8) 12_565 ?
Sn1 Se1 2.5215(8) 6_456 ?
Sn1 Se1 2.5215(8) . ?
Ba1 Se2 3.2714(7) 14_554 ?
Ba1 Se2 3.2714(7) 37_454 ?
Ba1 Se1 3.3325(9) 33_455 ?
Ba1 Se1 3.3325(9) 12_565 ?
Ba1 Se1 3.3768(8) 26_464 ?
Ba1 Se1 3.3768(8) . ?
Ba1 Se1 3.5664(10) 22_465 ?
Ba1 Se1 3.5664(10) 47_445 ?
Ba1 Ba1 4.2174(17) 39_355 ?
Ba1 Ba2 4.24350(15) 26_464 ?
Se1 Li1 2.5841(8) . ?
Se1 Ba1 3.3325(9) 29_454 ?
Se1 Ba1 3.5664(10) 23_545 ?
Se2 Ba1 3.2714(7) 45_445 ?
Se2 Ba1 3.2714(7) 13_455 ?
Se2 Ba1 3.2714(7) 19_554 ?
Li1 Se1 2.5841(8) 22_465 ?
Li1 Se1 2.5841(8) 27_545 ?
Li1 Se1 2.5841(8) 48_554 ?

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
Se2 Sn1 Se1 110.41(2) . 12_565 ?
Se2 Sn1 Se1 110.41(2) . 6_456 ?
Se1 Sn1 Se1 108.52(2) 12_565 6_456 ?
Se2 Sn1 Se1 110.41(2) . . ?
Se1 Sn1 Se1 108.52(2) 12_565 . ?
Se1 Sn1 Se1 108.52(2) 6_456 . ?
Se2 Ba1 Se2 110.75(3) 14_554 37_454 ?
Se2 Ba1 Se1 157.94(2) 14_554 33_455 ?
Se2 Ba1 Se1 74.16(2) 37_454 33_455 ?
Se2 Ba1 Se1 74.16(2) 14_554 12_565 ?
Se2 Ba1 Se1 157.94(2) 37_454 12_565 ?
Se1 Ba1 Se1 109.75(3) 33_455 12_565 ?
Se2 Ba1 Se1 85.47(3) 14_554 26_464 ?
Se2 Ba1 Se1 73.57(2) 37_454 26_464 ?
Se1 Ba1 Se1 75.19(3) 33_455 26_464 ?
Se1 Ba1 Se1 128.46(2) 12_565 26_464 ?
Se2 Ba1 Se1 73.57(2) 14_554 . ?
Se2 Ba1 Se1 85.47(3) 37_454 . ?
Se1 Ba1 Se1 128.46(2) 33_455 . ?
Se1 Ba1 Se1 75.19(3) 12_565 . ?
Se1 Ba1 Se1 142.87(4) 26_464 . ?
Se2 Ba1 Se1 130.66(3) 14_554 22_465 ?
Se2 Ba1 Se1 94.662(14) 37_454 22_465 ?
Se1 Ba1 Se1 68.220(13) 33_455 22_465 ?
Se1 Ba1 Se1 68.220(13) 12_565 22_465 ?
Se1 Ba1 Se1 143.38(3) 26_464 22_465 ?
Se1 Ba1 Se1 66.92(2) . 22_465 ?
Se2 Ba1 Se1 94.662(14) 14_554 47_445 ?
Se2 Ba1 Se1 130.66(3) 37_454 47_445 ?
Se1 Ba1 Se1 68.220(13) 33_455 47_445 ?
Se1 Ba1 Se1 68.220(13) 12_565 47_445 ?
Se1 Ba1 Se1 66.92(2) 26_464 47_445 ?
Se1 Ba1 Se1 143.38(3) . 47_445 ?
Se1 Ba1 Se1 99.68(3) 22_465 47_445 ?
Se2 Ba1 Ba1 124.623(16) 14_554 39_355 ?
Se2 Ba1 Ba1 124.623(16) 37_454 39_355 ?
Se1 Ba1 Ba1 54.875(16) 33_455 39_355 ?
Se1 Ba1 Ba1 54.875(16) 12_565 39_355 ?
Se1 Ba1 Ba1 108.567(18) 26_464 39_355 ?
Se1 Ba1 Ba1 108.567(18) . 39_355 ?
Se1 Ba1 Ba1 49.842(16) 22_465 39_355 ?
Se1 Ba1 Ba1 49.842(16) 47_445 39_355 ?
Se2 Ba1 Ba2 72.387(17) 14_554 26_464 ?
Se2 Ba1 Ba2 111.08(2) 37_454 26_464 ?
Se1 Ba1 Ba2 85.726(14) 33_455 26_464 ?
Se1 Ba1 Ba2 90.955(15) 12_565 26_464 ?
Se1 Ba1 Ba2 37.514(13) 26_464 26_464 ?
Se1 Ba1 Ba2 145.611(17) . 26_464 ?
Se1 Ba1 Ba2 136.86(3) 22_465 26_464 ?
Se1 Ba1 Ba2 37.389(12) 47_445 26_464 ?
Ba1 Ba1 Ba2 87.118(11) 39_355 26_464 ?
Sn1 Se1 Li1 108.28(3) . . ?
Sn1 Se1 Ba1 88.24(3) . 29_454 ?
Li1 Se1 Ba1 160.26(3) . 29_454 ?
Sn1 Se1 Ba1 87.27(2) . . ?
Li1 Se1 Ba1 89.76(2) . . ?
Ba1 Se1 Ba1 102.06(3) 29_454 . ?
Sn1 Se1 Ba1 129.53(3) . 23_545 ?
Li1 Se1 Ba1 85.68(2) . 23_545 ?
Ba1 Se1 Ba1 75.28(3) 29_454 23_545 ?
Ba1 Se1 Ba1 142.38(2) . 23_545 ?
Sn1 Se2 Ba1 112.98(2) . 45_445 ?
Sn1 Se2 Ba1 112.98(2) . 13_455 ?
Ba1 Se2 Ba1 105.75(3) 45_445 13_455 ?
Sn1 Se2 Ba1 112.98(2) . 19_554 ?
Ba1 Se2 Ba1 105.75(3) 45_445 19_554 ?
Ba1 Se2 Ba1 105.75(3) 13_455 19_554 ?
Se1 Li1 Se1 95.700(10) . 22_465 ?
Se1 Li1 Se1 143.26(3) . 27_545 ?
Se1 Li1 Se1 95.700(10) 22_465 27_545 ?
Se1 Li1 Se1 95.700(10) . 48_554 ?
Se1 Li1 Se1 143.26(3) 22_465 48_554 ?
Se1 Li1 Se1 95.700(10) 27_545 48_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.173
####################################################################### 
# 
# 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_2222
_database_code_depnum_ccdc_archive 'CCDC 1576457'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba1.75 Na0.50 Se4 Sn'
_chemical_formula_weight         686.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I-43d '

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

_cell_length_a                   15.4163(13)
_cell_length_b                   15.4163(13)
_cell_length_c                   15.4163(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3663.9(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1848
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      25.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.977
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4632
_exptl_absorpt_coefficient_mu    25.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1067
_exptl_absorpt_correction_T_max  0.2664
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8532
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         24.99
_reflns_number_total             540
_reflns_number_gt                512
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+173.6155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         540
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.51211(6) 0.48789(6) 0.98789(6) 0.0178(4) Uani 1 3 d S . .
Ba1 Ba 0.5000 0.2500 0.76922(11) 0.0367(5) Uani 1 2 d S . .
Se2 Se 0.60176(10) 0.57542(10) 1.09327(10) 0.0242(4) Uani 1 1 d . . .
Se1 Se 0.60568(12) 0.39432(12) 0.89432(12) 0.0359(8) Uani 1 3 d S . .
Na1 Na 0.7500 0.6250 1.0000 0.12(3) Uiso 0.67 4 d SP . .
Ba2 Ba 0.7500 0.6250 1.0000 0.12(3) Uiso 0.33 4 d SP . .


_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
Sn1 Se1 2.498(3) . ?
Sn1 Se2 2.5239(16) . ?
Sn1 Se2 2.5239(16) 10_646 ?
Sn1 Se2 2.5239(16) 7_665 ?
Ba1 Se2 3.2662(18) 46_355 ?
Ba1 Se2 3.2662(18) 23_646 ?
Ba1 Se2 3.3178(16) 14_654 ?
Ba1 Se2 3.3178(16) 37_444 ?
Ba1 Se1 3.3651(16) . ?
Ba1 Se1 3.3651(16) 26_554 ?
Ba1 Se2 3.7222(19) 9_545 ?
Ba1 Se2 3.7222(19) 36_564 ?
Ba1 Ba2 4.3192(4) 9_545 ?
Ba1 Na1 4.3192(4) 9_545 ?
Ba1 Ba2 4.3192(4) 10_646 ?
Ba1 Na1 4.3192(4) 10_646 ?
Se2 Na1 2.8061(16) . ?
Se2 Ba1 3.2662(18) 47_546 ?
Se2 Ba1 3.3178(16) 13 ?
Se2 Ba1 3.7222(19) 5_556 ?
Se1 Ba1 3.3651(16) 7_665 ?
Se1 Ba1 3.3651(16) 33_545 ?
Na1 Se2 2.8061(16) 48_654 ?
Na1 Se2 2.8061(16) 22_466 ?
Na1 Se2 2.8061(16) 27_646 ?
Na1 Ba1 4.3192(4) 7_665 ?
Na1 Ba1 4.3192(4) 15_566 ?
Na1 Ba1 4.3192(4) 5_556 ?
Na1 Ba1 4.3192(4) 13 ?

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
Se1 Sn1 Se2 111.35(5) . . ?
Se1 Sn1 Se2 111.35(5) . 10_646 ?
Se2 Sn1 Se2 107.52(5) . 10_646 ?
Se1 Sn1 Se2 111.35(5) . 7_665 ?
Se2 Sn1 Se2 107.52(5) . 7_665 ?
Se2 Sn1 Se2 107.52(5) 10_646 7_665 ?
Se2 Ba1 Se2 110.36(7) 46_355 23_646 ?
Se2 Ba1 Se2 128.92(4) 46_355 14_654 ?
Se2 Ba1 Se2 76.39(5) 23_646 14_654 ?
Se2 Ba1 Se2 76.39(5) 46_355 37_444 ?
Se2 Ba1 Se2 128.92(4) 23_646 37_444 ?
Se2 Ba1 Se2 139.75(7) 14_654 37_444 ?
Se2 Ba1 Se1 157.04(5) 46_355 . ?
Se2 Ba1 Se1 74.56(5) 23_646 . ?
Se2 Ba1 Se1 73.90(5) 14_654 . ?
Se2 Ba1 Se1 83.28(6) 37_444 . ?
Se2 Ba1 Se1 74.56(5) 46_355 26_554 ?
Se2 Ba1 Se1 157.04(5) 23_646 26_554 ?
Se2 Ba1 Se1 83.28(6) 14_654 26_554 ?
Se2 Ba1 Se1 73.90(5) 37_444 26_554 ?
Se1 Ba1 Se1 110.06(6) . 26_554 ?
Se2 Ba1 Se2 66.67(3) 46_355 9_545 ?
Se2 Ba1 Se2 66.67(3) 23_646 9_545 ?
Se2 Ba1 Se2 71.24(5) 14_654 9_545 ?
Se2 Ba1 Se2 143.03(5) 37_444 9_545 ?
Se1 Ba1 Se2 132.49(5) . 9_545 ?
Se1 Ba1 Se2 96.87(3) 26_554 9_545 ?
Se2 Ba1 Se2 66.67(3) 46_355 36_564 ?
Se2 Ba1 Se2 66.67(3) 23_646 36_564 ?
Se2 Ba1 Se2 143.03(5) 14_654 36_564 ?
Se2 Ba1 Se2 71.24(5) 37_444 36_564 ?
Se1 Ba1 Se2 96.87(3) . 36_564 ?
Se1 Ba1 Se2 132.49(5) 26_554 36_564 ?
Se2 Ba1 Se2 92.17(6) 9_545 36_564 ?
Se2 Ba1 Ba2 88.47(3) 46_355 9_545 ?
Se2 Ba1 Ba2 87.04(3) 23_646 9_545 ?
Se2 Ba1 Ba2 40.52(3) 14_654 9_545 ?
Se2 Ba1 Ba2 143.85(3) 37_444 9_545 ?
Se1 Ba1 Ba2 114.41(4) . 9_545 ?
Se1 Ba1 Ba2 70.45(3) 26_554 9_545 ?
Se2 Ba1 Ba2 39.99(2) 9_545 9_545 ?
Se2 Ba1 Ba2 132.15(5) 36_564 9_545 ?
Se2 Ba1 Na1 88.47(3) 46_355 9_545 ?
Se2 Ba1 Na1 87.04(3) 23_646 9_545 ?
Se2 Ba1 Na1 40.52(3) 14_654 9_545 ?
Se2 Ba1 Na1 143.85(3) 37_444 9_545 ?
Se1 Ba1 Na1 114.41(4) . 9_545 ?
Se1 Ba1 Na1 70.45(3) 26_554 9_545 ?
Se2 Ba1 Na1 39.99(2) 9_545 9_545 ?
Se2 Ba1 Na1 132.15(5) 36_564 9_545 ?
Ba2 Ba1 Na1 0.0 9_545 9_545 ?
Se2 Ba1 Ba2 87.04(3) 46_355 10_646 ?
Se2 Ba1 Ba2 88.47(3) 23_646 10_646 ?
Se2 Ba1 Ba2 143.85(3) 14_654 10_646 ?
Se2 Ba1 Ba2 40.52(3) 37_444 10_646 ?
Se1 Ba1 Ba2 70.45(3) . 10_646 ?
Se1 Ba1 Ba2 114.41(4) 26_554 10_646 ?
Se2 Ba1 Ba2 132.15(5) 9_545 10_646 ?
Se2 Ba1 Ba2 39.99(2) 36_564 10_646 ?
Ba2 Ba1 Ba2 172.13(5) 9_545 10_646 ?
Na1 Ba1 Ba2 172.13(5) 9_545 10_646 ?
Se2 Ba1 Na1 87.04(3) 46_355 10_646 ?
Se2 Ba1 Na1 88.47(3) 23_646 10_646 ?
Se2 Ba1 Na1 143.85(3) 14_654 10_646 ?
Se2 Ba1 Na1 40.52(3) 37_444 10_646 ?
Se1 Ba1 Na1 70.45(3) . 10_646 ?
Se1 Ba1 Na1 114.41(4) 26_554 10_646 ?
Se2 Ba1 Na1 132.15(5) 9_545 10_646 ?
Se2 Ba1 Na1 39.99(2) 36_564 10_646 ?
Ba2 Ba1 Na1 172.13(5) 9_545 10_646 ?
Na1 Ba1 Na1 172.13(5) 9_545 10_646 ?
Ba2 Ba1 Na1 0.0 10_646 10_646 ?
Sn1 Se2 Na1 105.17(6) . . ?
Sn1 Se2 Ba1 88.46(5) . 47_546 ?
Na1 Se2 Ba1 160.23(6) . 47_546 ?
Sn1 Se2 Ba1 87.32(5) . 13 ?
Na1 Se2 Ba1 89.30(4) . 13 ?
Ba1 Se2 Ba1 105.86(6) 47_546 13 ?
Sn1 Se2 Ba1 129.10(6) . 5_556 ?
Na1 Se2 Ba1 81.54(4) . 5_556 ?
Ba1 Se2 Ba1 78.74(6) 47_546 5_556 ?
Ba1 Se2 Ba1 143.58(5) 13 5_556 ?
Sn1 Se1 Ba1 115.67(5) . . ?
Sn1 Se1 Ba1 115.67(5) . 7_665 ?
Ba1 Se1 Ba1 102.63(6) . 7_665 ?
Sn1 Se1 Ba1 115.67(5) . 33_545 ?
Ba1 Se1 Ba1 102.63(6) . 33_545 ?
Ba1 Se1 Ba1 102.63(6) 7_665 33_545 ?
Se2 Na1 Se2 148.39(6) 48_654 22_466 ?
Se2 Na1 Se2 94.255(16) 48_654 27_646 ?
Se2 Na1 Se2 94.255(16) 22_466 27_646 ?
Se2 Na1 Se2 94.255(16) 48_654 . ?
Se2 Na1 Se2 94.255(16) 22_466 . ?
Se2 Na1 Se2 148.39(6) 27_646 . ?
Se2 Na1 Ba1 50.18(3) 48_654 7_665 ?
Se2 Na1 Ba1 152.05(4) 22_466 7_665 ?
Se2 Na1 Ba1 58.47(4) 27_646 7_665 ?
Se2 Na1 Ba1 106.25(4) . 7_665 ?
Se2 Na1 Ba1 106.25(4) 48_654 15_566 ?
Se2 Na1 Ba1 58.47(4) 22_466 15_566 ?
Se2 Na1 Ba1 50.18(3) 27_646 15_566 ?
Se2 Na1 Ba1 152.05(4) . 15_566 ?
Ba1 Na1 Ba1 101.482(1) 7_665 15_566 ?
Se2 Na1 Ba1 152.05(4) 48_654 5_556 ?
Se2 Na1 Ba1 50.18(3) 22_466 5_556 ?
Se2 Na1 Ba1 106.25(4) 27_646 5_556 ?
Se2 Na1 Ba1 58.47(4) . 5_556 ?
Ba1 Na1 Ba1 127.005(2) 7_665 5_556 ?
Ba1 Na1 Ba1 101.482(1) 15_566 5_556 ?
Se2 Na1 Ba1 58.47(4) 48_654 13 ?
Se2 Na1 Ba1 106.25(4) 22_466 13 ?
Se2 Na1 Ba1 152.05(4) 27_646 13 ?
Se2 Na1 Ba1 50.18(3) . 13 ?
Ba1 Na1 Ba1 101.482(1) 7_665 13 ?
Ba1 Na1 Ba1 127.005(2) 15_566 13 ?
Ba1 Na1 Ba1 101.482(1) 5_556 13 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.945
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.271
####################################################################### 
# 
# 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_2222_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1576456'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2018-01-18 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            'Ba1.75 Li0.50 S4 Sn'
_chemical_formula_weight         490.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

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

_cell_length_a                   14.577(2)
_cell_length_b                   14.577(2)
_cell_length_c                   14.577(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3097.5(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.209
_exptl_crystal_F_000             3416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    12.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7142
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         24.977
_diffrn_reflns_theta_full        24.977
_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             460
_reflns_number_gt                446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+217.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         460
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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
Ba1 Ba 0.5000 0.2500 0.26517(14) 0.0274(6) Uani 1 2 d S T P . .
Sn1 Sn 0.52182(8) 0.02182(8) 0.47818(8) 0.0165(6) Uani 1 3 d S T P . .
S1 S 0.6125(3) -0.0672(3) 0.5818(3) 0.0188(11) Uani 1 1 d . . . . .
S2 S 0.6149(3) 0.1149(3) 0.3851(3) 0.029(2) Uani 1 3 d S T P . .
Li1 Li 0.7500 -0.1250 0.5000 0.113(19) Uiso 0.6667 4 d S . P . .
Ba2 Ba 0.7500 -0.1250 0.5000 0.113(19) Uiso 0.3333 4 d S . P . .


_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
Ba1 S2 3.121(3) . ?
Ba1 S2 3.121(3) 3_655 ?
Ba1 S1 3.230(5) 19_455 ?
Ba1 S1 3.230(5) 21_655 ?
Ba1 S1 3.276(5) 8_544 ?
Ba1 S1 3.276(5) 6_554 ?
Ba1 S1 3.453(5) 41_544 ?
Ba1 S1 3.453(5) 23_564 ?
Ba1 Sn1 4.0115(16) 6_554 ?
Ba1 Sn1 4.0115(16) 8_544 ?
Ba1 Ba2 4.0804(6) 28_435 ?
Ba1 Li1 4.0804(6) 28_435 ?
Sn1 S2 2.350(8) . ?
Sn1 S1 2.390(5) 46 ?
Sn1 S1 2.390(5) 15_645 ?
Sn1 S1 2.391(5) . ?
Sn1 Ba2 3.9680(6) 28_435 ?
Sn1 Ba2 3.9680(6) 13_565 ?
Sn1 Ba1 4.0114(16) 34_445 ?
Sn1 Ba1 4.0114(16) 30_544 ?
Sn1 Ba1 4.0114(16) 44_544 ?
S1 Li1 2.479(5) . ?
S1 Ba1 3.230(5) 44_544 ?
S1 Ba1 3.276(5) 30_544 ?
S1 Ba1 3.453(5) 33_545 ?
S2 Ba1 3.121(3) 46 ?
S2 Ba1 3.121(3) 11_655 ?
Li1 S1 2.479(5) 20_644 ?
Li1 S1 2.479(5) 43_445 ?
Li1 S1 2.479(5) 31_645 ?
Li1 Ba1 4.0804(6) 33_545 ?
Li1 Ba1 4.0804(6) 30_544 ?
Li1 Ba1 4.0804(6) 11_655 ?
Li1 Ba1 4.0804(6) 26_545 ?

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
S2 Ba1 S2 111.86(15) . 3_655 ?
S2 Ba1 S1 157.14(14) . 19_455 ?
S2 Ba1 S1 73.98(14) 3_655 19_455 ?
S2 Ba1 S1 73.98(14) . 21_655 ?
S2 Ba1 S1 157.14(14) 3_655 21_655 ?
S1 Ba1 S1 109.64(18) 19_455 21_655 ?
S2 Ba1 S1 73.35(14) . 8_544 ?
S2 Ba1 S1 87.38(16) 3_655 8_544 ?
S1 Ba1 S1 129.51(13) 19_455 8_544 ?
S1 Ba1 S1 72.87(17) 21_655 8_544 ?
S2 Ba1 S1 87.38(16) . 6_554 ?
S2 Ba1 S1 73.35(14) 3_655 6_554 ?
S1 Ba1 S1 72.87(17) 19_455 6_554 ?
S1 Ba1 S1 129.51(13) 21_655 6_554 ?
S1 Ba1 S1 145.50(18) 8_544 6_554 ?
S2 Ba1 S1 93.74(9) . 41_544 ?
S2 Ba1 S1 131.06(17) 3_655 41_544 ?
S1 Ba1 S1 68.21(6) 19_455 41_544 ?
S1 Ba1 S1 68.21(6) 21_655 41_544 ?
S1 Ba1 S1 141.02(16) 8_544 41_544 ?
S1 Ba1 S1 66.72(15) 6_554 41_544 ?
S2 Ba1 S1 131.06(17) . 23_564 ?
S2 Ba1 S1 93.74(9) 3_655 23_564 ?
S1 Ba1 S1 68.21(6) 19_455 23_564 ?
S1 Ba1 S1 68.21(6) 21_655 23_564 ?
S1 Ba1 S1 66.72(15) 8_544 23_564 ?
S1 Ba1 S1 141.02(16) 6_554 23_564 ?
S1 Ba1 S1 99.75(17) 41_544 23_564 ?
S2 Ba1 Sn1 123.73(14) . 6_554 ?
S2 Ba1 Sn1 66.13(14) 3_655 6_554 ?
S1 Ba1 Sn1 36.58(9) 19_455 6_554 ?
S1 Ba1 Sn1 130.40(10) 21_655 6_554 ?
S1 Ba1 Sn1 151.99(9) 8_544 6_554 ?
S1 Ba1 Sn1 36.57(8) 6_554 6_554 ?
S1 Ba1 Sn1 64.96(8) 41_544 6_554 ?
S1 Ba1 Sn1 104.48(9) 23_564 6_554 ?
S2 Ba1 Sn1 66.13(14) . 8_544 ?
S2 Ba1 Sn1 123.73(14) 3_655 8_544 ?
S1 Ba1 Sn1 130.40(10) 19_455 8_544 ?
S1 Ba1 Sn1 36.58(9) 21_655 8_544 ?
S1 Ba1 Sn1 36.57(8) 8_544 8_544 ?
S1 Ba1 Sn1 151.99(9) 6_554 8_544 ?
S1 Ba1 Sn1 104.48(9) 41_544 8_544 ?
S1 Ba1 Sn1 64.96(8) 23_564 8_544 ?
Sn1 Ba1 Sn1 164.55(6) 6_554 8_544 ?
S2 Ba1 Ba2 72.92(10) . 28_435 ?
S2 Ba1 Ba2 110.75(11) 3_655 28_435 ?
S1 Ba1 Ba2 84.31(8) 19_455 28_435 ?
S1 Ba1 Ba2 92.11(9) 21_655 28_435 ?
S1 Ba1 Ba2 145.73(9) 8_544 28_435 ?
S1 Ba1 Ba2 37.42(9) 6_554 28_435 ?
S1 Ba1 Ba2 37.27(8) 41_544 28_435 ?
S1 Ba1 Ba2 136.55(10) 23_564 28_435 ?
Sn1 Ba1 Ba2 58.722(16) 6_554 28_435 ?
Sn1 Ba1 Ba2 120.306(16) 8_544 28_435 ?
S2 Ba1 Li1 72.92(10) . 28_435 ?
S2 Ba1 Li1 110.75(11) 3_655 28_435 ?
S1 Ba1 Li1 84.31(8) 19_455 28_435 ?
S1 Ba1 Li1 92.11(9) 21_655 28_435 ?
S1 Ba1 Li1 145.73(9) 8_544 28_435 ?
S1 Ba1 Li1 37.42(9) 6_554 28_435 ?
S1 Ba1 Li1 37.27(8) 41_544 28_435 ?
S1 Ba1 Li1 136.55(10) 23_564 28_435 ?
Sn1 Ba1 Li1 58.722(16) 6_554 28_435 ?
Sn1 Ba1 Li1 120.306(16) 8_544 28_435 ?
Ba2 Ba1 Li1 0.0 28_435 28_435 ?
S2 Sn1 S1 111.04(12) . 46 ?
S2 Sn1 S1 111.04(12) . 15_645 ?
S1 Sn1 S1 107.86(13) 46 15_645 ?
S2 Sn1 S1 111.04(12) . . ?
S1 Sn1 S1 107.86(13) 46 . ?
S1 Sn1 S1 107.86(13) 15_645 . ?
S2 Sn1 Ba2 82.74(3) . 28_435 ?
S1 Sn1 Ba2 36.18(12) 46 28_435 ?
S1 Sn1 Ba2 99.13(12) 15_645 28_435 ?
S1 Sn1 Ba2 141.67(12) . 28_435 ?
S2 Sn1 Ba2 82.74(3) . 13_565 ?
S1 Sn1 Ba2 141.67(12) 46 13_565 ?
S1 Sn1 Ba2 36.18(12) 15_645 13_565 ?
S1 Sn1 Ba2 99.13(12) . 13_565 ?
Ba2 Sn1 Ba2 118.429(13) 28_435 13_565 ?
S2 Sn1 Ba1 133.92(3) . 34_445 ?
S1 Sn1 Ba1 54.73(12) 46 34_445 ?
S1 Sn1 Ba1 53.64(13) 15_645 34_445 ?
S1 Sn1 Ba1 115.04(13) . 34_445 ?
Ba2 Sn1 Ba1 61.507(10) 28_435 34_445 ?
Ba2 Sn1 Ba1 89.47(3) 13_565 34_445 ?
S2 Sn1 Ba1 133.92(3) . 30_544 ?
S1 Sn1 Ba1 53.64(13) 46 30_544 ?
S1 Sn1 Ba1 115.04(13) 15_645 30_544 ?
S1 Sn1 Ba1 54.73(12) . 30_544 ?
Ba2 Sn1 Ba1 89.47(3) 28_435 30_544 ?
Ba2 Sn1 Ba1 138.52(5) 13_565 30_544 ?
Ba1 Sn1 Ba1 77.19(4) 34_445 30_544 ?
S2 Sn1 Ba1 133.92(3) . 44_544 ?
S1 Sn1 Ba1 115.04(13) 46 44_544 ?
S1 Sn1 Ba1 54.73(12) 15_645 44_544 ?
S1 Sn1 Ba1 53.64(13) . 44_544 ?
Ba2 Sn1 Ba1 138.52(5) 28_435 44_544 ?
Ba2 Sn1 Ba1 61.507(10) 13_565 44_544 ?
Ba1 Sn1 Ba1 77.19(4) 34_445 44_544 ?
Ba1 Sn1 Ba1 77.19(4) 30_544 44_544 ?
Sn1 S1 Li1 109.12(19) . . ?
Sn1 S1 Ba1 89.78(15) . 44_544 ?
Li1 S1 Ba1 159.0(2) . 44_544 ?
Sn1 S1 Ba1 88.71(15) . 30_544 ?
Li1 S1 Ba1 89.19(15) . 30_544 ?
Ba1 S1 Ba1 100.57(13) 44_544 30_544 ?
Sn1 S1 Ba1 130.61(18) . 33_545 ?
Li1 S1 Ba1 85.24(13) . 33_545 ?
Ba1 S1 Ba1 75.30(12) 44_544 33_545 ?
Ba1 S1 Ba1 139.82(15) 30_544 33_545 ?
Sn1 S2 Ba1 112.21(14) . 46 ?
Sn1 S2 Ba1 112.21(14) . 11_655 ?
Ba1 S2 Ba1 106.60(15) 46 11_655 ?
Sn1 S2 Ba1 112.21(14) . . ?
Ba1 S2 Ba1 106.60(15) 46 . ?
Ba1 S2 Ba1 106.60(15) 11_655 . ?
S1 Li1 S1 96.62(7) . 20_644 ?
S1 Li1 S1 96.62(7) . 43_445 ?
S1 Li1 S1 140.3(2) 20_644 43_445 ?
S1 Li1 S1 140.3(2) . 31_645 ?
S1 Li1 S1 96.62(7) 20_644 31_645 ?
S1 Li1 S1 96.62(7) 43_445 31_645 ?
S1 Li1 Ba1 57.49(12) . 33_545 ?
S1 Li1 Ba1 154.11(12) 20_644 33_545 ?
S1 Li1 Ba1 53.39(11) 43_445 33_545 ?
S1 Li1 Ba1 103.54(11) 31_645 33_545 ?
S1 Li1 Ba1 53.39(11) . 30_544 ?
S1 Li1 Ba1 57.50(12) 20_644 30_544 ?
S1 Li1 Ba1 103.54(11) 43_445 30_544 ?
S1 Li1 Ba1 154.11(12) 31_645 30_544 ?
Ba1 Li1 Ba1 101.503(1) 33_545 30_544 ?
S1 Li1 Ba1 103.54(11) . 11_655 ?
S1 Li1 Ba1 53.39(11) 20_644 11_655 ?
S1 Li1 Ba1 154.11(12) 43_445 11_655 ?
S1 Li1 Ba1 57.50(12) 31_645 11_655 ?
Ba1 Li1 Ba1 126.954(2) 33_545 11_655 ?
Ba1 Li1 Ba1 101.503(1) 30_544 11_655 ?
S1 Li1 Ba1 154.11(12) . 26_545 ?
S1 Li1 Ba1 103.54(11) 20_644 26_545 ?
S1 Li1 Ba1 57.50(12) 43_445 26_545 ?
S1 Li1 Ba1 53.39(11) 31_645 26_545 ?
Ba1 Li1 Ba1 101.503(1) 33_545 26_545 ?
Ba1 Li1 Ba1 126.954(2) 30_544 26_545 ?
Ba1 Li1 Ba1 101.503(1) 11_655 26_545 ?


_refine_diff_density_max         1.921
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.243

