# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1-Ba8Ga2Sn7Se18
_database_code_depnum_ccdc_archive 'CCDC 1475011'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba8 Ga2 Se18 Sn7'
_chemical_formula_weight         3490.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   12.466(9)
_cell_length_b                   9.358(6)
_cell_length_c                   18.136(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2116(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4812
_cell_measurement_theta_min      2.2460
_cell_measurement_theta_max      27.5205

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    28.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15597
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2488
_reflns_number_gt                2207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0437P)²+8.5302P] 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       ?
_refine_ls_number_reflns         2488
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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
Ba1 Ba 0.33913(4) 0.00401(6) 0.19235(3) 0.02068(16) Uani 1 1 d . . .
Ba2 Ba 0.32052(4) 0.00064(6) 0.44933(3) 0.02220(16) Uani 1 1 d . . .
Ga1 Ga 0.09909(10) 0.2500 0.11216(8) 0.0197(3) Uani 1 2 d S . .
Sn1 Sn 0.43199(16) 0.2500 0.64452(11) 0.0309(4) Uani 0.50 2 d SP . .
Sn2 Sn 0.07474(7) 0.2500 0.30432(6) 0.0328(3) Uani 1 2 d S . .
Sn3 Sn 0.02118(7) 0.2500 0.50443(5) 0.0232(2) Uani 1 2 d S . .
Sn4 Sn 0.39702(8) 0.2500 0.80707(6) 0.0282(2) Uani 1 2 d S . .
Se1 Se 0.18648(11) 0.2500 0.81704(7) 0.0242(3) Uani 1 2 d S . .
Se2 Se 0.06445(7) 0.04100(11) 0.18714(5) 0.0228(2) Uani 1 1 d . . .
Se3 Se 0.49573(9) 0.2500 0.49846(7) 0.0217(3) Uani 1 2 d S . .
Se4 Se 0.06368(7) 0.53709(10) 0.40390(5) 0.0195(2) Uani 1 1 d . . .
Se5 Se 0.28095(9) 0.2500 0.31877(7) 0.0189(3) Uani 1 2 d S . .
Se6 Se 0.28238(9) 0.2500 0.06938(7) 0.0181(3) Uani 1 2 d S . .
Se7 Se 0.21873(10) 0.2500 0.57202(7) 0.0215(3) Uani 1 2 d S . .


_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 Se6 3.2824(18) . ?
Ba1 Se1 3.2963(19) 2_554 ?
Ba1 Se7 3.3065(19) 2_554 ?
Ba1 Se4 3.321(2) 4 ?
Ba1 Se5 3.3289(19) . ?
Ba1 Se2 3.443(3) . ?
Ba1 Se2 3.576(2) 6_656 ?
Ba1 Sn2 3.732(2) 6_656 ?
Ba1 Sn4 4.058(2) 5_656 ?
Ba1 Ba1 4.604(3) 7_565 ?
Ba1 Ba2 4.667(3) . ?
Ba1 Ba1 4.754(3) 7 ?
Ba2 Se3 3.3182(18) . ?
Ba2 Se4 3.325(2) 7_565 ?
Ba2 Se1 3.356(2) 2_554 ?
Ba2 Se5 3.3609(19) . ?
Ba2 Se3 3.4124(18) 5_656 ?
Ba2 Se6 3.4477(18) 2 ?
Ba2 Se7 3.4651(19) . ?
Ba2 Ga1 3.902(2) 2 ?
Ba2 Ba2 4.667(3) 7_565 ?
Ba2 Ba2 4.691(3) 7 ?
Ba2 Ba1 4.836(3) 2 ?
Ga1 Se3 2.384(2) 6_556 ?
Ga1 Se6 2.413(2) . ?
Ga1 Se2 2.4210(18) 7_565 ?
Ga1 Se2 2.4210(18) . ?
Ga1 Ba2 3.902(2) 2_554 ?
Ga1 Ba2 3.902(2) 8_665 ?
Sn1 Se3 2.766(3) . ?
Sn1 Se2 2.831(2) 8_666 ?
Sn1 Se2 2.831(2) 2 ?
Sn1 Se7 2.966(3) . ?
Sn1 Sn4 2.980(3) . ?
Sn2 Se5 2.584(2) . ?
Sn2 Se2 2.8910(19) . ?
Sn2 Se2 2.8910(19) 7_565 ?
Sn2 Ba1 3.732(2) 6_556 ?
Sn2 Ba1 3.732(2) 4_455 ?
Sn3 Se7 2.751(2) . ?
Sn3 Se4 2.8024(16) 5_566 ?
Sn3 Se4 2.8024(16) 3_546 ?
Sn4 Se1 2.631(3) . ?
Sn4 Se4 2.7007(17) 2_565 ?
Sn4 Se4 2.7007(17) 8_656 ?
Sn4 Ba1 4.058(2) 3_656 ?
Sn4 Ba1 4.058(2) 5_656 ?
Se1 Ba1 3.2963(19) 2 ?
Se1 Ba1 3.2963(19) 8_666 ?
Se1 Ba2 3.356(2) 8_666 ?
Se1 Ba2 3.356(2) 2 ?
Se2 Sn1 2.831(2) 2_554 ?
Se2 Ba1 3.576(2) 6_556 ?
Se3 Ga1 2.384(2) 6_656 ?
Se3 Ba2 3.3182(18) 7_565 ?
Se3 Ba2 3.4124(18) 3_656 ?
Se3 Ba2 3.4124(18) 5_656 ?
Se4 Sn4 2.7007(17) 2_564 ?
Se4 Sn3 2.8024(16) 5_566 ?
Se4 Ba1 3.321(2) 4_455 ?
Se4 Ba2 3.325(2) 7_565 ?
Se5 Ba1 3.3289(19) 7_565 ?
Se5 Ba2 3.3609(19) 7_565 ?
Se6 Ba1 3.2824(18) 7_565 ?
Se6 Ba2 3.4477(18) 2_554 ?
Se6 Ba2 3.4477(18) 8_665 ?
Se7 Ba1 3.3065(19) 8_666 ?
Se7 Ba1 3.3065(19) 2 ?
Se7 Ba2 3.4651(19) 7_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
Se6 Ba1 Se1 161.99(4) . 2_554 ?
Se6 Ba1 Se7 90.50(6) . 2_554 ?
Se1 Ba1 Se7 85.02(6) 2_554 2_554 ?
Se6 Ba1 Se4 84.59(4) . 4 ?
Se1 Ba1 Se4 111.02(4) 2_554 4 ?
Se7 Ba1 Se4 75.74(4) 2_554 4 ?
Se6 Ba1 Se5 86.33(6) . . ?
Se1 Ba1 Se5 90.29(6) 2_554 . ?
Se7 Ba1 Se5 154.71(4) 2_554 . ?
Se4 Ba1 Se5 128.73(3) 4 . ?
Se6 Ba1 Se2 72.33(3) . . ?
Se1 Ba1 Se2 89.72(3) 2_554 . ?
Se7 Ba1 Se2 80.63(3) 2_554 . ?
Se4 Ba1 Se2 146.66(4) 4 . ?
Se5 Ba1 Se2 74.50(3) . . ?
Se6 Ba1 Se2 121.11(4) . 6_656 ?
Se1 Ba1 Se2 74.13(4) 2_554 6_656 ?
Se7 Ba1 Se2 130.12(4) 2_554 6_656 ?
Se4 Ba1 Se2 70.75(6) 4 6_656 ?
Se5 Ba1 Se2 71.53(4) . 6_656 ?
Se2 Ba1 Se2 142.03(3) . 6_656 ?
Se6 Ba1 Sn2 75.41(4) . 6_656 ?
Se1 Ba1 Sn2 120.66(4) 2_554 6_656 ?
Se7 Ba1 Sn2 128.74(4) 2_554 6_656 ?
Se4 Ba1 Sn2 54.31(4) 4 6_656 ?
Se5 Ba1 Sn2 74.56(4) . 6_656 ?
Se2 Ba1 Sn2 136.15(4) . 6_656 ?
Se2 Ba1 Sn2 46.54(3) 6_656 6_656 ?
Se6 Ba1 Sn4 125.96(3) . 5_656 ?
Se1 Ba1 Sn4 69.78(4) 2_554 5_656 ?
Se7 Ba1 Sn4 75.96(4) 2_554 5_656 ?
Se4 Ba1 Sn4 41.45(3) 4 5_656 ?
Se5 Ba1 Sn4 125.44(4) . 5_656 ?
Se2 Ba1 Sn4 149.89(3) . 5_656 ?
Se2 Ba1 Sn4 54.44(4) 6_656 5_656 ?
Sn2 Ba1 Sn4 73.94(6) 6_656 5_656 ?
Se6 Ba1 Ba1 45.47(3) . 7_565 ?
Se1 Ba1 Ba1 136.15(3) 2_554 7_565 ?
Se7 Ba1 Ba1 135.96(3) 2_554 7_565 ?
Se4 Ba1 Ba1 96.65(2) 4 7_565 ?
Se5 Ba1 Ba1 46.25(3) . 7_565 ?
Se2 Ba1 Ba1 84.23(2) . 7_565 ?
Se2 Ba1 Ba1 84.445(19) 6_656 7_565 ?
Sn2 Ba1 Ba1 51.92(3) 6_656 7_565 ?
Sn4 Ba1 Ba1 125.85(3) 5_656 7_565 ?
Se6 Ba1 Ba2 132.27(4) . . ?
Se1 Ba1 Ba2 45.99(3) 2_554 . ?
Se7 Ba1 Ba2 130.05(4) 2_554 . ?
Se4 Ba1 Ba2 124.47(3) 4 . ?
Se5 Ba1 Ba2 46.05(3) . . ?
Se2 Ba1 Ba2 88.78(2) . . ?
Se2 Ba1 Ba2 55.20(4) 6_656 . ?
Sn2 Ba1 Ba2 91.55(2) 6_656 . ?
Sn4 Ba1 Ba2 91.934(19) 5_656 . ?
Ba1 Ba1 Ba2 90.387(9) 7_565 . ?
Se6 Ba1 Ba1 134.53(3) . 7 ?
Se1 Ba1 Ba1 43.85(3) 2_554 7 ?
Se7 Ba1 Ba1 44.04(3) 2_554 7 ?
Se4 Ba1 Ba1 83.35(2) 4 7 ?
Se5 Ba1 Ba1 133.75(3) . 7 ?
Se2 Ba1 Ba1 95.77(2) . 7 ?
Se2 Ba1 Ba1 95.556(19) 6_656 7 ?
Sn2 Ba1 Ba1 128.08(3) 6_656 7 ?
Sn4 Ba1 Ba1 54.15(3) 5_656 7 ?
Ba1 Ba1 Ba1 180.00(3) 7_565 7 ?
Ba2 Ba1 Ba1 89.613(9) . 7 ?
Se3 Ba2 Se4 140.81(3) . 7_565 ?
Se3 Ba2 Se1 134.47(4) . 2_554 ?
Se4 Ba2 Se1 73.96(3) 7_565 2_554 ?
Se3 Ba2 Se5 78.32(5) . . ?
Se4 Ba2 Se5 75.98(3) 7_565 . ?
Se1 Ba2 Se5 88.72(6) 2_554 . ?
Se3 Ba2 Se3 88.11(5) . 5_656 ?
Se4 Ba2 Se3 129.95(4) 7_565 5_656 ?
Se1 Ba2 Se3 74.66(5) 2_554 5_656 ?
Se5 Ba2 Se3 140.46(4) . 5_656 ?
Se3 Ba2 Se6 123.63(5) . 2 ?
Se4 Ba2 Se6 74.10(4) 7_565 2 ?
Se1 Ba2 Se6 88.07(6) 2_554 2 ?
Se5 Ba2 Se6 149.62(4) . 2 ?
Se3 Ba2 Se6 66.85(5) 5_656 2 ?
Se3 Ba2 Se7 66.11(5) . . ?
Se4 Ba2 Se7 82.99(4) 7_565 . ?
Se1 Ba2 Se7 156.95(4) 2_554 . ?
Se5 Ba2 Se7 86.05(6) . . ?
Se3 Ba2 Se7 122.04(5) 5_656 . ?
Se6 Ba2 Se7 85.20(6) 2 . ?
Se3 Ba2 Ga1 92.89(5) . 2 ?
Se4 Ba2 Ga1 111.78(3) 7_565 2 ?
Se1 Ba2 Ga1 97.33(6) 2_554 2 ?
Se5 Ba2 Ga1 171.20(3) . 2 ?
Se3 Ba2 Ga1 37.30(3) 5_656 2 ?
Se6 Ba2 Ga1 37.69(4) 2 2 ?
Se7 Ba2 Ga1 90.74(6) . 2 ?
Se3 Ba2 Ba1 103.34(3) . . ?
Se4 Ba2 Ba1 78.53(3) 7_565 . ?
Se1 Ba2 Ba1 44.93(3) 2_554 . ?
Se5 Ba2 Ba1 45.49(3) . . ?
Se3 Ba2 Ba1 104.38(3) 5_656 . ?
Se6 Ba2 Ba1 130.83(3) 2 . ?
Se7 Ba2 Ba1 130.92(3) . . ?
Ga1 Ba2 Ba1 138.34(3) 2 . ?
Se3 Ba2 Ba2 45.31(3) . 7_565 ?
Se4 Ba2 Ba2 96.10(2) 7_565 7_565 ?
Se1 Ba2 Ba2 134.33(3) 2_554 7_565 ?
Se5 Ba2 Ba2 46.03(3) . 7_565 ?
Se3 Ba2 Ba2 133.42(3) 5_656 7_565 ?
Se6 Ba2 Ba2 132.87(3) 2 7_565 ?
Se7 Ba2 Ba2 47.67(3) . 7_565 ?
Ga1 Ba2 Ba2 126.95(3) 2 7_565 ?
Ba1 Ba2 Ba2 89.613(9) . 7_565 ?
Se3 Ba2 Ba2 134.69(3) . 7 ?
Se4 Ba2 Ba2 83.90(2) 7_565 7 ?
Se1 Ba2 Ba2 45.67(3) 2_554 7 ?
Se5 Ba2 Ba2 133.97(3) . 7 ?
Se3 Ba2 Ba2 46.58(3) 5_656 7 ?
Se6 Ba2 Ba2 47.13(3) 2 7 ?
Se7 Ba2 Ba2 132.33(3) . 7 ?
Ga1 Ba2 Ba2 53.05(3) 2 7 ?
Ba1 Ba2 Ba2 90.387(9) . 7 ?
Ba2 Ba2 Ba2 180.00(4) 7_565 7 ?
Se3 Ba2 Ba1 91.86(4) . 2 ?
Se4 Ba2 Ba1 80.13(4) 7_565 2 ?
Se1 Ba2 Ba1 129.38(4) 2_554 2 ?
Se5 Ba2 Ba1 126.01(4) . 2 ?
Se3 Ba2 Ba1 90.99(4) 5_656 2 ?
Se6 Ba2 Ba1 42.72(3) 2 2 ?
Se7 Ba2 Ba1 43.12(3) . 2 ?
Ga1 Ba2 Ba1 53.88(4) 2 2 ?
Ba1 Ba2 Ba1 158.55(2) . 2 ?
Ba2 Ba2 Ba1 90.515(9) 7_565 2 ?
Ba2 Ba2 Ba1 89.485(9) 7 2 ?
Se3 Ga1 Se6 103.95(8) 6_556 . ?
Se3 Ga1 Se2 112.10(5) 6_556 7_565 ?
Se6 Ga1 Se2 110.46(5) . 7_565 ?
Se3 Ga1 Se2 112.10(5) 6_556 . ?
Se6 Ga1 Se2 110.46(5) . . ?
Se2 Ga1 Se2 107.78(9) 7_565 . ?
Se3 Ga1 Ba2 60.13(5) 6_556 2_554 ?
Se6 Ga1 Ba2 60.89(3) . 2_554 ?
Se2 Ga1 Ba2 163.04(4) 7_565 2_554 ?
Se2 Ga1 Ba2 89.16(6) . 2_554 ?
Se3 Ga1 Ba2 60.13(5) 6_556 8_665 ?
Se6 Ga1 Ba2 60.89(3) . 8_665 ?
Se2 Ga1 Ba2 89.16(6) 7_565 8_665 ?
Se2 Ga1 Ba2 163.04(4) . 8_665 ?
Ba2 Ga1 Ba2 73.90(6) 2_554 8_665 ?
Se3 Sn1 Se2 104.89(5) . 8_666 ?
Se3 Sn1 Se2 104.89(5) . 2 ?
Se2 Sn1 Se2 148.26(9) 8_666 2 ?
Se3 Sn1 Se7 80.38(7) . . ?
Se2 Sn1 Se7 97.76(5) 8_666 . ?
Se2 Sn1 Se7 97.76(5) 2 . ?
Se3 Sn1 Sn4 171.71(9) . . ?
Se2 Sn1 Sn4 74.47(5) 8_666 . ?
Se2 Sn1 Sn4 74.47(5) 2 . ?
Se7 Sn1 Sn4 107.90(7) . . ?
Se5 Sn2 Se2 96.82(4) . . ?
Se5 Sn2 Se2 96.82(4) . 7_565 ?
Se2 Sn2 Se2 85.15(7) . 7_565 ?
Se5 Sn2 Ba1 141.38(3) . 6_556 ?
Se2 Sn2 Ba1 63.88(3) . 6_556 ?
Se2 Sn2 Ba1 113.22(4) 7_565 6_556 ?
Se5 Sn2 Ba1 141.38(3) . 4_455 ?
Se2 Sn2 Ba1 113.22(4) . 4_455 ?
Se2 Sn2 Ba1 63.88(3) 7_565 4_455 ?
Ba1 Sn2 Ba1 76.16(6) 6_556 4_455 ?
Se7 Sn3 Se4 94.22(5) . 5_566 ?
Se7 Sn3 Se4 94.22(5) . 3_546 ?
Se4 Sn3 Se4 90.63(7) 5_566 3_546 ?
Se1 Sn4 Se4 97.83(4) . 2_565 ?
Se1 Sn4 Se4 97.83(4) . 8_656 ?
Se4 Sn4 Se4 95.08(7) 2_565 8_656 ?
Se1 Sn4 Sn1 102.35(6) . . ?
Se4 Sn4 Sn1 128.08(4) 2_565 . ?
Se4 Sn4 Sn1 128.08(4) 8_656 . ?
Se1 Sn4 Ba1 143.94(3) . 3_656 ?
Se4 Sn4 Ba1 54.49(3) 2_565 3_656 ?
Se4 Sn4 Ba1 106.46(5) 8_656 3_656 ?
Sn1 Sn4 Ba1 83.34(4) . 3_656 ?
Se1 Sn4 Ba1 143.94(3) . 5_656 ?
Se4 Sn4 Ba1 106.46(5) 2_565 5_656 ?
Se4 Sn4 Ba1 54.49(3) 8_656 5_656 ?
Sn1 Sn4 Ba1 83.34(4) . 5_656 ?
Ba1 Sn4 Ba1 71.71(6) 3_656 5_656 ?
Sn4 Se1 Ba1 92.84(4) . 2 ?
Sn4 Se1 Ba1 92.84(4) . 8_666 ?
Ba1 Se1 Ba1 92.29(7) 2 8_666 ?
Sn4 Se1 Ba2 94.30(4) . 8_666 ?
Ba1 Se1 Ba2 172.66(5) 2 8_666 ?
Ba1 Se1 Ba2 89.08(6) 8_666 8_666 ?
Sn4 Se1 Ba2 94.30(4) . 2 ?
Ba1 Se1 Ba2 89.08(6) 2 2 ?
Ba1 Se1 Ba2 172.66(5) 8_666 2 ?
Ba2 Se1 Ba2 88.66(7) 8_666 2 ?
Ga1 Se2 Sn1 128.38(7) . 2_554 ?
Ga1 Se2 Sn2 81.86(7) . . ?
Sn1 Se2 Sn2 148.29(6) 2_554 . ?
Ga1 Se2 Ba1 85.37(4) . . ?
Sn1 Se2 Ba1 83.98(5) 2_554 . ?
Sn2 Se2 Ba1 90.21(3) . . ?
Ga1 Se2 Ba1 124.17(5) . 6_556 ?
Sn1 Se2 Ba1 94.94(5) 2_554 6_556 ?
Sn2 Se2 Ba1 69.58(4) . 6_556 ?
Ba1 Se2 Ba1 139.00(4) . 6_556 ?
Ga1 Se3 Sn1 163.99(7) 6_656 . ?
Ga1 Se3 Ba2 97.46(5) 6_656 . ?
Sn1 Se3 Ba2 93.90(5) . . ?
Ga1 Se3 Ba2 97.46(5) 6_656 7_565 ?
Sn1 Se3 Ba2 93.90(5) . 7_565 ?
Ba2 Se3 Ba2 89.38(6) . 7_565 ?
Ga1 Se3 Ba2 82.57(5) 6_656 3_656 ?
Sn1 Se3 Ba2 85.82(5) . 3_656 ?
Ba2 Se3 Ba2 178.72(3) . 3_656 ?
Ba2 Se3 Ba2 91.89(5) 7_565 3_656 ?
Ga1 Se3 Ba2 82.57(5) 6_656 5_656 ?
Sn1 Se3 Ba2 85.82(5) . 5_656 ?
Ba2 Se3 Ba2 91.89(5) . 5_656 ?
Ba2 Se3 Ba2 178.72(3) 7_565 5_656 ?
Ba2 Se3 Ba2 86.84(6) 3_656 5_656 ?
Sn4 Se4 Sn3 85.97(6) 2_564 5_566 ?
Sn4 Se4 Ba1 84.06(4) 2_564 4_455 ?
Sn3 Se4 Ba1 94.36(5) 5_566 4_455 ?
Sn4 Se4 Ba2 93.71(4) 2_564 7_565 ?
Sn3 Se4 Ba2 106.98(4) 5_566 7_565 ?
Ba1 Se4 Ba2 158.37(4) 4_455 7_565 ?
Sn2 Se5 Ba1 98.45(4) . 7_565 ?
Sn2 Se5 Ba1 98.45(4) . . ?
Ba1 Se5 Ba1 87.50(6) 7_565 . ?
Sn2 Se5 Ba2 102.56(4) . 7_565 ?
Ba1 Se5 Ba2 88.46(6) 7_565 7_565 ?
Ba1 Se5 Ba2 158.97(5) . 7_565 ?
Sn2 Se5 Ba2 102.56(4) . . ?
Ba1 Se5 Ba2 158.97(5) 7_565 . ?
Ba1 Se5 Ba2 88.46(6) . . ?
Ba2 Se5 Ba2 87.95(6) 7_565 . ?
Ga1 Se6 Ba1 89.17(5) . 7_565 ?
Ga1 Se6 Ba1 89.17(5) . . ?
Ba1 Se6 Ba1 89.07(6) 7_565 . ?
Ga1 Se6 Ba2 81.42(5) . 2_554 ?
Ba1 Se6 Ba2 170.53(4) 7_565 2_554 ?
Ba1 Se6 Ba2 91.84(5) . 2_554 ?
Ga1 Se6 Ba2 81.42(5) . 8_665 ?
Ba1 Se6 Ba2 91.84(5) 7_565 8_665 ?
Ba1 Se6 Ba2 170.53(4) . 8_665 ?
Ba2 Se6 Ba2 85.74(6) 2_554 8_665 ?
Sn3 Se7 Sn1 179.85(7) . . ?
Sn3 Se7 Ba1 95.67(4) . 8_666 ?
Sn1 Se7 Ba1 84.43(5) . 8_666 ?
Sn3 Se7 Ba1 95.67(4) . 2 ?
Sn1 Se7 Ba1 84.43(5) . 2 ?
Ba1 Se7 Ba1 91.93(6) 8_666 2 ?
Sn3 Se7 Ba2 92.39(5) . 7_565 ?
Sn1 Se7 Ba2 87.50(5) . 7_565 ?
Ba1 Se7 Ba2 91.12(5) 8_666 7_565 ?
Ba1 Se7 Ba2 171.06(4) 2 7_565 ?
Sn3 Se7 Ba2 92.39(5) . . ?
Sn1 Se7 Ba2 87.50(5) . . ?
Ba1 Se7 Ba2 171.06(4) 8_666 . ?
Ba1 Se7 Ba2 91.12(5) 2 . ?
Ba2 Se7 Ba2 84.67(6) 7_565 . ?

_diffrn_measured_fraction_theta_max 27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 27.50
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.367
####################################################################### 
# 
# 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_2-Ba10Ga2Sn9Se22
_database_code_depnum_ccdc_archive 'CCDC 1475012'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba10 Ga2 Se22 Sn9'
_chemical_formula_weight         4318.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   9.3844(11)
_cell_length_b                   44.834(6)
_cell_length_c                   12.4159(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5223.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7203
_cell_measurement_theta_min      2.2177
_cell_measurement_theta_max      27.5322

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7280
_exptl_absorpt_coefficient_mu    27.957
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19296
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6064
_reflns_number_gt                5056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0329P)²+0.0000P] 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       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         6064
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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
Ba1 Ba 0.24605(9) 0.47676(2) 0.42605(8) 0.0143(2) Uani 1 1 d . . .
Ba2 Ba 0.24989(9) 0.08021(2) 0.40942(8) 0.0167(2) Uani 1 1 d . . .
Ba3 Ba 0.25029(9) 0.37902(2) 0.26907(7) 0.0159(2) Uani 1 1 d . . .
Ba4 Ba 0.24829(9) 0.17739(2) 0.24580(7) 0.01532(19) Uani 1 1 d . . .
Ba5 Ba 0.25421(9) 0.27662(2) 0.24078(8) 0.0131(2) Uani 1 1 d . . .
Ga1 Ga 0.0000 0.44367(5) 0.18526(18) 0.0134(5) Uani 1 2 d S . .
Ga2 Ga 0.0000 0.14825(5) 0.48810(17) 0.0146(5) Uani 1 2 d S . .
Sn1 Sn 0.0000 0.04288(7) 0.6547(3) 0.0254(7) Uani 0.50 2 d SP . .
Sn2 Sn 0.0000 0.52181(4) 0.16170(14) 0.0288(4) Uani 1 2 d S . .
Sn3 Sn 0.0000 0.09954(3) 0.06705(13) 0.0188(3) Uani 1 2 d S . .
Sn4 Sn 0.0000 0.02282(4) 0.19071(14) 0.0220(4) Uani 1 2 d S . .
Sn5 Sn 0.0000 0.33924(6) 0.0152(3) 0.0213(6) Uani 0.50 2 d SP . .
Sn6 Sn 0.0000 0.22773(4) 0.49978(13) 0.0288(4) Uani 1 2 d S . .
Sn7 Sn 0.0000 0.60281(3) 0.10540(13) 0.0190(3) Uani 1 2 d S . .
Sn8 Sn 0.0000 0.31937(3) 0.48935(11) 0.0165(3) Uani 1 2 d S . .
Sn9 Sn 0.0000 0.26750(3) -0.00001(12) 0.0175(3) Uani 1 2 d S . .
Sn10 Sn 0.0000 0.18288(3) 0.01099(12) 0.0242(3) Uani 1 2 d S . .
Se1 Se 0.20852(16) 0.47388(3) 0.15017(13) 0.0163(3) Uani 1 1 d . . .
Se2 Se 0.22039(15) 0.22819(3) 0.01424(13) 0.0132(3) Uani 1 1 d . . .
Se3 Se 0.21217(15) 0.06174(3) 0.15175(13) 0.0150(3) Uani 1 1 d . . .
Se4 Se 0.28605(14) 0.13963(3) 0.02350(12) 0.0150(3) Uani 1 1 d . . .
Se5 Se 0.29279(15) 0.32057(3) 0.01843(12) 0.0167(3) Uani 1 1 d . . .
Se6 Se 0.0000 0.22809(5) 0.29107(17) 0.0130(5) Uani 1 2 d S . .
Se7 Se 0.0000 0.62924(5) 0.30646(16) 0.0157(4) Uani 1 2 d S . .
Se8 Se 0.0000 0.17396(4) 0.80526(17) 0.0127(4) Uani 1 2 d S . .
Se9 Se 0.0000 0.72655(5) 0.29065(17) 0.0129(4) Uani 1 2 d S . .
Se10 Se 0.0000 0.07178(5) 0.86895(18) 0.0158(4) Uani 1 2 d S . .
Se11 Se 0.0000 0.10358(5) 0.59193(16) 0.0170(4) Uani 1 2 d S . .
Se12 Se 0.0000 0.42720(5) 0.37028(17) 0.0121(4) Uani 1 2 d S . .
Se13 Se 0.0000 0.12912(5) 0.30635(16) 0.0130(4) Uani 1 2 d S . .
Se14 Se 0.0000 0.52768(4) 0.36852(18) 0.0130(5) Uani 1 2 d S . .
Se15 Se 0.0000 0.02705(5) 0.4026(2) 0.0178(5) Uani 1 2 d S . .
Se16 Se 0.0000 0.39848(4) 0.08300(16) 0.0148(4) Uani 1 2 d S . .
Se17 Se 0.0000 0.32547(5) 0.27765(18) 0.0172(5) Uani 1 2 d S . .


_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 Se12 3.2784(18) . ?
Ba1 Se15 3.2935(17) 5 ?
Ba1 Se10 3.3045(18) 6_554 ?
Ba1 Se3 3.3146(19) 6 ?
Ba1 Se14 3.3246(17) . ?
Ba1 Se1 3.446(2) . ?
Ba1 Se1 3.5727(19) 3_565 ?
Ba1 Sn2 3.7277(18) 2_565 ?
Ba1 Sn4 4.0593(18) 6 ?
Ba1 Ba1 4.6180(18) 4 ?
Ba1 Ba2 4.6426(15) 8 ?
Ba1 Ba1 4.7664(18) 4_655 ?
Ba2 Se3 3.3236(19) . ?
Ba2 Se16 3.3265(16) 6 ?
Ba2 Se15 3.3447(18) . ?
Ba2 Se14 3.3635(17) 5_545 ?
Ba2 Se11 3.4253(17) . ?
Ba2 Se13 3.4562(18) . ?
Ba2 Se7 3.4606(18) 5_545 ?
Ba2 Ba1 4.6426(15) 8_545 ?
Ba2 Ba2 4.6902(17) 4 ?
Ba2 Ba2 4.6942(17) 4_655 ?
Ba2 Ba4 4.8073(14) . ?
Ba2 Ba3 4.8251(12) 6 ?
Ba3 Se4 3.2855(18) 6 ?
Ba3 Se11 3.3071(16) 6_554 ?
Ba3 Se17 3.3604(17) . ?
Ba3 Se8 3.3669(16) 6_554 ?
Ba3 Se16 3.4082(16) . ?
Ba3 Se12 3.4297(18) . ?
Ba3 Se10 3.4489(19) 6_554 ?
Ba3 Ga1 3.873(2) . ?
Ba3 Ba5 4.6045(14) . ?
Ba3 Ba3 4.6868(17) 4_655 ?
Ba3 Ba3 4.6976(17) 4 ?
Ba4 Se4 3.2571(18) . ?
Ba4 Se13 3.2677(17) . ?
Ba4 Se9 3.2783(17) 5_545 ?
Ba4 Se7 3.2874(17) 5_545 ?
Ba4 Se6 3.3034(18) . ?
Ba4 Se5 3.4080(19) 6 ?
Ba4 Se2 3.6773(19) . ?
Ba4 Sn10 3.7401(16) . ?
Ba4 Sn8 3.9672(16) 6_554 ?
Ba4 Ba5 4.4498(13) . ?
Ba4 Ba4 4.6601(18) 4 ?
Ba4 Ba4 4.7243(18) 4_655 ?
Ba5 Se17 3.2707(16) . ?
Ba5 Se9 3.2778(18) 5_545 ?
Ba5 Se6 3.2886(17) . ?
Ba5 Se8 3.2970(17) 6_554 ?
Ba5 Se2 3.410(2) 6 ?
Ba5 Se5 3.4112(18) . ?
Ba5 Se2 3.5674(19) . ?
Ba5 Sn6 3.7831(16) 6_554 ?
Ba5 Sn9 3.8466(15) . ?
Ba5 Ba5 4.6132(17) 4_655 ?
Ga1 Se16 2.391(3) . ?
Ga1 Se12 2.413(3) . ?
Ga1 Se1 2.419(2) . ?
Ga1 Se1 2.419(2) 4 ?
Ga1 Ba3 3.873(2) 4 ?
Ga2 Se11 2.382(3) . ?
Ga2 Se13 2.414(3) . ?
Ga2 Se5 2.4242(19) 6 ?
Ga2 Se5 2.4242(19) 7_455 ?
Sn1 Se11 2.831(4) . ?
Sn1 Se1 2.8372(18) 7_455 ?
Sn1 Se1 2.8372(17) 6 ?
Sn1 Se10 2.959(4) . ?
Sn1 Sn4 2.979(3) 2 ?
Sn2 Se14 2.581(3) . ?
Sn2 Se1 2.910(2) 4 ?
Sn2 Se1 2.910(2) . ?
Sn2 Ba1 3.7277(18) 2_564 ?
Sn2 Ba1 3.7277(18) 3_564 ?
Sn3 Se10 2.756(3) 1_554 ?
Sn3 Se3 2.8183(18) . ?
Sn3 Se3 2.8183(18) 4 ?
Sn4 Se15 2.638(3) . ?
Sn4 Se3 2.6913(18) . ?
Sn4 Se3 2.6913(18) 4 ?
Sn4 Sn1 2.979(3) 2_554 ?
Sn4 Ba1 4.0593(18) 7_454 ?
Sn4 Ba1 4.0593(18) 6_554 ?
Sn5 Se16 2.787(3) . ?
Sn5 Se5 2.8725(16) 4 ?
Sn5 Se5 2.8725(16) . ?
Sn5 Se7 2.952(4) 2_564 ?
Sn5 Sn9 3.222(3) . ?
Sn6 Se6 2.591(3) . ?
Sn6 Se5 2.9198(18) 7_455 ?
Sn6 Se5 2.9198(18) 6 ?
Sn6 Ba5 3.7831(16) 6 ?
Sn6 Ba5 3.7831(16) 7_455 ?
Sn7 Se7 2.763(3) . ?
Sn7 Se4 2.7913(18) 5_455 ?
Sn7 Se4 2.7913(18) 8 ?
Sn8 Se17 2.643(3) . ?
Sn8 Se4 2.7550(17) 6 ?
Sn8 Se4 2.7550(17) 7_455 ?
Sn8 Ba4 3.9672(16) 6 ?
Sn8 Ba4 3.9672(16) 7_455 ?
Sn9 Se9 2.613(3) 2_564 ?
Sn9 Se2 2.7229(18) 4 ?
Sn9 Se2 2.7229(18) . ?
Sn9 Ba5 3.8466(15) 4 ?
Sn10 Se8 2.585(3) 1_554 ?
Sn10 Se2 2.8995(18) . ?
Sn10 Se2 2.8995(18) 4 ?
Sn10 Ba4 3.7401(16) 4 ?
Se1 Sn1 2.8372(18) 6_554 ?
Se1 Ba1 3.5727(19) 3_564 ?
Se2 Ba5 3.410(2) 6_554 ?
Se3 Ba1 3.3146(19) 6_554 ?
Se4 Sn8 2.7550(17) 6_554 ?
Se4 Sn7 2.7913(18) 5_545 ?
Se4 Ba3 3.2855(18) 6_554 ?
Se5 Ga2 2.4242(19) 6_554 ?
Se5 Sn6 2.9198(18) 6_554 ?
Se5 Ba4 3.4080(19) 6_554 ?
Se6 Ba5 3.2886(17) 4 ?
Se6 Ba4 3.3034(18) 4 ?
Se7 Sn5 2.952(4) 2_565 ?
Se7 Ba4 3.2874(17) 8 ?
Se7 Ba4 3.2874(17) 5_455 ?
Se7 Ba2 3.4606(18) 5_455 ?
Se7 Ba2 3.4606(18) 8 ?
Se8 Sn10 2.585(3) 1_556 ?
Se8 Ba5 3.2970(17) 6 ?
Se8 Ba5 3.2970(17) 7_455 ?
Se8 Ba3 3.3669(16) 7_455 ?
Se8 Ba3 3.3669(16) 6 ?
Se9 Sn9 2.613(3) 2_565 ?
Se9 Ba5 3.2778(18) 8 ?
Se9 Ba5 3.2778(18) 5_455 ?
Se9 Ba4 3.2783(17) 5_455 ?
Se9 Ba4 3.2783(17) 8 ?
Se10 Sn3 2.756(3) 1_556 ?
Se10 Ba1 3.3045(18) 7_455 ?
Se10 Ba1 3.3045(18) 6 ?
Se10 Ba3 3.4489(19) 6 ?
Se10 Ba3 3.4489(19) 7_455 ?
Se11 Ba3 3.3071(16) 6 ?
Se11 Ba3 3.3071(16) 7_455 ?
Se11 Ba2 3.4253(17) 4 ?
Se12 Ba1 3.2784(18) 4 ?
Se12 Ba3 3.4297(18) 4 ?
Se13 Ba4 3.2677(17) 4 ?
Se13 Ba2 3.4562(18) 4 ?
Se14 Ba1 3.3246(18) 4 ?
Se14 Ba2 3.3635(17) 8 ?
Se14 Ba2 3.3635(17) 5_455 ?
Se15 Ba1 3.2935(17) 5_445 ?
Se15 Ba1 3.2935(17) 8_545 ?
Se15 Ba2 3.3447(18) 4 ?
Se16 Ba2 3.3265(16) 7_454 ?
Se16 Ba2 3.3265(16) 6_554 ?
Se16 Ba3 3.4082(16) 4 ?
Se17 Ba5 3.2707(16) 4 ?
Se17 Ba3 3.3604(17) 4 ?

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
Se12 Ba1 Se15 162.73(7) . 5 ?
Se12 Ba1 Se10 90.93(5) . 6_554 ?
Se15 Ba1 Se10 84.84(5) 5 6_554 ?
Se12 Ba1 Se3 84.77(5) . 6 ?
Se15 Ba1 Se3 110.22(5) 5 6 ?
Se10 Ba1 Se3 75.70(5) 6_554 6 ?
Se12 Ba1 Se14 86.04(4) . . ?
Se15 Ba1 Se14 90.78(5) 5 . ?
Se10 Ba1 Se14 155.11(7) 6_554 . ?
Se3 Ba1 Se14 128.42(5) 6 . ?
Se12 Ba1 Se1 72.10(5) . . ?
Se15 Ba1 Se1 90.68(5) 5 . ?
Se10 Ba1 Se1 80.54(5) 6_554 . ?
Se3 Ba1 Se1 146.40(5) 6 . ?
Se14 Ba1 Se1 75.00(5) . . ?
Se12 Ba1 Se1 120.99(5) . 3_565 ?
Se15 Ba1 Se1 73.51(5) 5 3_565 ?
Se10 Ba1 Se1 130.25(5) 6_554 3_565 ?
Se3 Ba1 Se1 71.08(4) 6 3_565 ?
Se14 Ba1 Se1 70.95(5) . 3_565 ?
Se1 Ba1 Se1 141.95(4) . 3_565 ?
Se12 Ba1 Sn2 74.99(5) . 2_565 ?
Se15 Ba1 Sn2 120.39(6) 5 2_565 ?
Se10 Ba1 Sn2 128.78(6) 6_554 2_565 ?
Se3 Ba1 Sn2 54.45(4) 6 2_565 ?
Se14 Ba1 Sn2 74.14(5) . 2_565 ?
Se1 Ba1 Sn2 135.85(4) . 2_565 ?
Se1 Ba1 Sn2 46.92(4) 3_565 2_565 ?
Se12 Ba1 Sn4 125.98(5) . 6 ?
Se15 Ba1 Sn4 69.12(5) 5 6 ?
Se10 Ba1 Sn4 75.72(4) 6_554 6 ?
Se3 Ba1 Sn4 41.28(3) 6 6 ?
Se14 Ba1 Sn4 125.35(5) . 6 ?
Se1 Ba1 Sn4 149.87(4) . 6 ?
Se1 Ba1 Sn4 54.87(4) 3_565 6 ?
Sn2 Ba1 Sn4 74.23(3) 2_565 6 ?
Se12 Ba1 Ba1 45.23(3) . 4 ?
Se15 Ba1 Ba1 136.35(3) 5 4 ?
Se10 Ba1 Ba1 136.15(3) 6_554 4 ?
Se3 Ba1 Ba1 96.79(3) 6 4 ?
Se14 Ba1 Ba1 46.01(3) . 4 ?
Se1 Ba1 Ba1 84.13(3) . 4 ?
Se1 Ba1 Ba1 84.34(3) 3_565 4 ?
Sn2 Ba1 Ba1 51.73(2) 2_565 4 ?
Sn4 Ba1 Ba1 125.95(2) 6 4 ?
Se12 Ba1 Ba2 132.33(4) . 8 ?
Se15 Ba1 Ba2 46.08(3) 5 8 ?
Se10 Ba1 Ba2 129.98(4) 6_554 8 ?
Se3 Ba1 Ba2 123.84(4) 6 8 ?
Se14 Ba1 Ba2 46.39(3) . 8 ?
Se1 Ba1 Ba2 89.67(3) . 8 ?
Se1 Ba1 Ba2 54.32(3) 3_565 8 ?
Sn2 Ba1 Ba2 91.31(4) 2_565 8 ?
Sn4 Ba1 Ba2 91.52(3) 6 8 ?
Ba1 Ba1 Ba2 90.470(15) 4 8 ?
Se12 Ba1 Ba1 134.77(3) . 4_655 ?
Se15 Ba1 Ba1 43.65(3) 5 4_655 ?
Se10 Ba1 Ba1 43.85(3) 6_554 4_655 ?
Se3 Ba1 Ba1 83.21(3) 6 4_655 ?
Se14 Ba1 Ba1 133.99(3) . 4_655 ?
Se1 Ba1 Ba1 95.87(3) . 4_655 ?
Se1 Ba1 Ba1 95.66(3) 3_565 4_655 ?
Sn2 Ba1 Ba1 128.27(2) 2_565 4_655 ?
Sn4 Ba1 Ba1 54.05(2) 6 4_655 ?
Ba1 Ba1 Ba1 180.00(7) 4 4_655 ?
Ba2 Ba1 Ba1 89.530(15) 8 4_655 ?
Se3 Ba2 Se16 140.38(4) . 6 ?
Se3 Ba2 Se15 73.94(5) . . ?
Se16 Ba2 Se15 135.70(6) 6 . ?
Se3 Ba2 Se14 75.79(5) . 5_545 ?
Se16 Ba2 Se14 78.84(5) 6 5_545 ?
Se15 Ba2 Se14 89.23(5) . 5_545 ?
Se3 Ba2 Se11 129.80(4) . . ?
Se16 Ba2 Se11 88.09(5) 6 . ?
Se15 Ba2 Se11 75.80(5) . . ?
Se14 Ba2 Se11 142.36(6) 5_545 . ?
Se3 Ba2 Se13 74.30(5) . . ?
Se16 Ba2 Se13 122.44(5) 6 . ?
Se15 Ba2 Se13 88.11(5) . . ?
Se14 Ba2 Se13 149.52(6) 5_545 . ?
Se11 Ba2 Se13 65.56(5) . . ?
Se3 Ba2 Se7 82.81(5) . 5_545 ?
Se16 Ba2 Se7 65.06(5) 6 5_545 ?
Se15 Ba2 Se7 156.76(6) . 5_545 ?
Se14 Ba2 Se7 85.16(5) 5_545 5_545 ?
Se11 Ba2 Se7 120.96(5) . 5_545 ?
Se13 Ba2 Se7 85.43(4) . 5_545 ?
Se3 Ba2 Ba1 78.16(3) . 8_545 ?
Se16 Ba2 Ba1 104.61(4) 6 8_545 ?
Se15 Ba2 Ba1 45.17(3) . 8_545 ?
Se14 Ba2 Ba1 45.70(3) 5_545 8_545 ?
Se11 Ba2 Ba1 106.37(4) . 8_545 ?
Se13 Ba2 Ba1 130.98(4) . 8_545 ?
Se7 Ba2 Ba1 130.20(4) 5_545 8_545 ?
Se3 Ba2 Ba2 83.89(3) . 4 ?
Se16 Ba2 Ba2 134.88(3) 6 4 ?
Se15 Ba2 Ba2 45.48(3) . 4 ?
Se14 Ba2 Ba2 134.25(3) 5_545 4 ?
Se11 Ba2 Ba2 46.79(3) . 4 ?
Se13 Ba2 Ba2 47.27(3) . 4 ?
Se7 Ba2 Ba2 132.71(3) 5_545 4 ?
Ba1 Ba2 Ba2 90.470(15) 8_545 4 ?
Se3 Ba2 Ba2 96.11(3) . 4_655 ?
Se16 Ba2 Ba2 45.12(3) 6 4_655 ?
Se15 Ba2 Ba2 134.52(3) . 4_655 ?
Se14 Ba2 Ba2 45.75(3) 5_545 4_655 ?
Se11 Ba2 Ba2 133.21(3) . 4_655 ?
Se13 Ba2 Ba2 132.73(3) . 4_655 ?
Se7 Ba2 Ba2 47.29(3) 5_545 4_655 ?
Ba1 Ba2 Ba2 89.530(15) 8_545 4_655 ?
Ba2 Ba2 Ba2 180.00(6) 4 4_655 ?
Se3 Ba2 Ba4 79.55(3) . . ?
Se16 Ba2 Ba4 90.90(4) 6 . ?
Se15 Ba2 Ba4 129.27(4) . . ?
Se14 Ba2 Ba4 124.96(4) 5_545 . ?
Se11 Ba2 Ba4 90.01(4) . . ?
Se13 Ba2 Ba4 42.81(3) . . ?
Se7 Ba2 Ba4 43.14(3) 5_545 . ?
Ba1 Ba2 Ba4 157.55(3) 8_545 . ?
Ba2 Ba2 Ba4 89.820(14) 4 . ?
Ba2 Ba2 Ba4 90.180(14) 4_655 . ?
Se3 Ba2 Ba3 170.13(4) . 6 ?
Se16 Ba2 Ba3 44.92(3) 6 6 ?
Se15 Ba2 Ba3 107.05(5) . 6 ?
Se14 Ba2 Ba3 113.91(4) 5_545 6 ?
Se11 Ba2 Ba3 43.25(3) . 6 ?
Se13 Ba2 Ba3 95.86(4) . 6 ?
Se7 Ba2 Ba3 95.82(4) 5_545 6 ?
Ba1 Ba2 Ba3 109.71(2) 8_545 6 ?
Ba2 Ba2 Ba3 89.980(11) 4 6 ?
Ba2 Ba2 Ba3 90.020(11) 4_655 6 ?
Ba4 Ba2 Ba3 92.74(2) . 6 ?
Se4 Ba3 Se11 140.62(4) 6 6_554 ?
Se4 Ba3 Se17 73.45(5) 6 . ?
Se11 Ba3 Se17 133.22(6) 6_554 . ?
Se4 Ba3 Se8 76.37(5) 6 6_554 ?
Se11 Ba3 Se8 76.23(5) 6_554 6_554 ?
Se17 Ba3 Se8 88.75(4) . 6_554 ?
Se4 Ba3 Se16 130.20(4) 6 . ?
Se11 Ba3 Se16 88.69(5) 6_554 . ?
Se17 Ba3 Se16 73.90(5) . . ?
Se8 Ba3 Se16 138.66(6) 6_554 . ?
Se4 Ba3 Se12 74.75(5) 6 . ?
Se11 Ba3 Se12 125.48(5) 6_554 . ?
Se17 Ba3 Se12 87.69(4) . . ?
Se8 Ba3 Se12 150.71(6) 6_554 . ?
Se16 Ba3 Se12 67.36(5) . . ?
Se4 Ba3 Se10 83.55(5) 6 6_554 ?
Se11 Ba3 Se10 66.85(5) 6_554 6_554 ?
Se17 Ba3 Se10 157.00(6) . 6_554 ?
Se8 Ba3 Se10 86.01(5) 6_554 6_554 ?
Se16 Ba3 Se10 123.24(5) . 6_554 ?
Se12 Ba3 Se10 86.03(4) . 6_554 ?
Se4 Ba3 Ga1 112.70(5) 6 . ?
Se11 Ba3 Ga1 94.27(4) 6_554 . ?
Se17 Ba3 Ga1 96.85(4) . . ?
Se8 Ba3 Ga1 170.38(5) 6_554 . ?
Se16 Ba3 Ga1 37.66(5) . . ?
Se12 Ba3 Ga1 37.98(5) . . ?
Se10 Ba3 Ga1 91.72(5) 6_554 . ?
Se4 Ba3 Ba5 79.65(3) 6 . ?
Se11 Ba3 Ba5 100.30(4) 6_554 . ?
Se17 Ba3 Ba5 45.22(3) . . ?
Se8 Ba3 Ba5 45.67(3) 6_554 . ?
Se16 Ba3 Ba5 102.07(4) . . ?
Se12 Ba3 Ba5 131.41(4) . . ?
Se10 Ba3 Ba5 131.28(4) 6_554 . ?
Ga1 Ba3 Ba5 136.93(4) . . ?
Se4 Ba3 Ba3 95.96(3) 6 4_655 ?
Se11 Ba3 Ba3 44.88(3) 6_554 4_655 ?
Se17 Ba3 Ba3 134.34(3) . 4_655 ?
Se8 Ba3 Ba3 45.89(3) 6_554 4_655 ?
Se16 Ba3 Ba3 133.56(3) . 4_655 ?
Se12 Ba3 Ba3 133.22(3) . 4_655 ?
Se10 Ba3 Ba3 47.20(3) 6_554 4_655 ?
Ga1 Ba3 Ba3 127.33(2) . 4_655 ?
Ba5 Ba3 Ba3 89.542(14) . 4_655 ?
Se4 Ba3 Ba3 84.04(3) 6 4 ?
Se11 Ba3 Ba3 135.12(3) 6_554 4 ?
Se17 Ba3 Ba3 45.66(3) . 4 ?
Se8 Ba3 Ba3 134.11(3) 6_554 4 ?
Se16 Ba3 Ba3 46.44(3) . 4 ?
Se12 Ba3 Ba3 46.78(3) . 4 ?
Se10 Ba3 Ba3 132.80(3) 6_554 4 ?
Ga1 Ba3 Ba3 52.67(2) . 4 ?
Ba5 Ba3 Ba3 90.458(14) . 4 ?
Ba3 Ba3 Ba3 180.00(7) 4_655 4 ?
Se4 Ba3 Ba1 80.85(3) 6 . ?
Se11 Ba3 Ba1 93.47(4) 6_554 . ?
Se17 Ba3 Ba1 129.35(4) . . ?
Se8 Ba3 Ba1 126.60(4) 6_554 . ?
Se16 Ba3 Ba1 92.05(4) . . ?
Se12 Ba3 Ba1 43.11(3) . . ?
Se10 Ba3 Ba1 43.55(3) 6_554 . ?
Ga1 Ba3 Ba1 54.58(4) . . ?
Ba5 Ba3 Ba1 160.40(3) . . ?
Ba3 Ba3 Ba1 90.476(14) 4_655 . ?
Ba3 Ba3 Ba1 89.524(14) 4 . ?
Se4 Ba4 Se13 85.89(5) . . ?
Se4 Ba4 Se9 114.52(5) . 5_545 ?
Se13 Ba4 Se9 156.92(6) . 5_545 ?
Se4 Ba4 Se7 76.98(5) . 5_545 ?
Se13 Ba4 Se7 91.42(5) . 5_545 ?
Se9 Ba4 Se7 83.38(5) 5_545 5_545 ?
Se4 Ba4 Se6 125.35(5) . . ?
Se13 Ba4 Se6 85.05(4) . . ?
Se9 Ba4 Se6 90.96(5) 5_545 . ?
Se7 Ba4 Se6 156.88(6) 5_545 . ?
Se4 Ba4 Se5 150.21(5) . 6 ?
Se13 Ba4 Se5 73.06(5) . 6 ?
Se9 Ba4 Se5 83.96(5) 5_545 6 ?
Se7 Ba4 Se5 82.61(5) 5_545 6 ?
Se6 Ba4 Se5 74.50(5) . 6 ?
Se4 Ba4 Se2 70.56(4) . . ?
Se13 Ba4 Se2 122.64(5) . . ?
Se9 Ba4 Se2 76.57(5) 5_545 . ?
Se7 Ba4 Se2 129.57(5) 5_545 . ?
Se6 Ba4 Se2 69.91(5) . . ?
Se5 Ba4 Se2 138.75(4) 6 . ?
Se4 Ba4 Sn10 56.05(3) . . ?
Se13 Ba4 Sn10 77.21(4) . . ?
Se9 Ba4 Sn10 122.48(5) 5_545 . ?
Se7 Ba4 Sn10 132.02(5) 5_545 . ?
Se6 Ba4 Sn10 69.39(4) . . ?
Se5 Ba4 Sn10 134.58(4) 6 . ?
Se2 Ba4 Sn10 46.01(3) . . ?
Se4 Ba4 Sn8 43.46(3) . 6_554 ?
Se13 Ba4 Sn8 129.31(5) . 6_554 ?
Se9 Ba4 Sn8 71.50(4) 5_545 6_554 ?
Se7 Ba4 Sn8 77.30(4) 5_545 6_554 ?
Se6 Ba4 Sn8 122.09(5) . 6_554 ?
Se5 Ba4 Sn8 149.71(4) 6 6_554 ?
Se2 Ba4 Sn8 52.57(3) . 6_554 ?
Sn10 Ba4 Sn8 75.10(3) . 6_554 ?
Se4 Ba4 Ba5 120.42(4) . . ?
Se13 Ba4 Ba5 132.40(4) . . ?
Se9 Ba4 Ba5 47.25(3) 5_545 . ?
Se7 Ba4 Ba5 130.60(4) 5_545 . ?
Se6 Ba4 Ba5 47.40(3) . . ?
Se5 Ba4 Ba5 89.34(3) 6 . ?
Se2 Ba4 Ba5 51.00(3) . . ?
Sn10 Ba4 Ba5 86.05(3) . . ?
Sn8 Ba4 Ba5 86.83(3) 6_554 . ?
Se4 Ba4 Ba4 96.25(3) . 4 ?
Se13 Ba4 Ba4 44.52(3) . 4 ?
Se9 Ba4 Ba4 136.10(3) 5_545 4 ?
Se7 Ba4 Ba4 135.94(3) 5_545 4 ?
Se6 Ba4 Ba4 45.14(3) . 4 ?
Se5 Ba4 Ba4 83.51(3) 6 4 ?
Se2 Ba4 Ba4 85.92(3) . 4 ?
Sn10 Ba4 Ba4 51.47(2) . 4 ?
Sn8 Ba4 Ba4 126.543(19) 6_554 4 ?
Ba5 Ba4 Ba4 90.716(16) . 4 ?
Se4 Ba4 Ba4 83.75(3) . 4_655 ?
Se13 Ba4 Ba4 135.48(3) . 4_655 ?
Se9 Ba4 Ba4 43.90(3) 5_545 4_655 ?
Se7 Ba4 Ba4 44.06(3) 5_545 4_655 ?
Se6 Ba4 Ba4 134.86(3) . 4_655 ?
Se5 Ba4 Ba4 96.49(3) 6 4_655 ?
Se2 Ba4 Ba4 94.08(3) . 4_655 ?
Sn10 Ba4 Ba4 128.53(2) . 4_655 ?
Sn8 Ba4 Ba4 53.457(19) 6_554 4_655 ?
Ba5 Ba4 Ba4 89.284(16) . 4_655 ?
Ba4 Ba4 Ba4 180.00(6) 4 4_655 ?
Se17 Ba5 Se9 160.99(6) . 5_545 ?
Se17 Ba5 Se6 83.53(4) . . ?
Se9 Ba5 Se6 91.23(5) 5_545 . ?
Se17 Ba5 Se8 91.51(4) . 6_554 ?
Se9 Ba5 Se8 85.53(4) 5_545 6_554 ?
Se6 Ba5 Se8 154.96(6) . 6_554 ?
Se17 Ba5 Se2 87.36(5) . 6 ?
Se9 Ba5 Se2 73.71(5) 5_545 6 ?
Se6 Ba5 Se2 79.62(5) . 6 ?
Se8 Ba5 Se2 75.63(5) 6_554 6 ?
Se17 Ba5 Se5 78.69(5) . . ?
Se9 Ba5 Se5 118.29(5) 5_545 . ?
Se6 Ba5 Se5 127.80(5) . . ?
Se8 Ba5 Se5 74.58(5) 6_554 . ?
Se2 Ba5 Se5 146.60(5) 6 . ?
Se17 Ba5 Se2 116.94(5) . . ?
Se9 Ba5 Se2 78.15(5) 5_545 . ?
Se6 Ba5 Se2 71.49(5) . . ?
Se8 Ba5 Se2 131.51(5) 6_554 . ?
Se2 Ba5 Se2 138.82(3) 6 . ?
Se5 Ba5 Se2 73.91(4) . . ?
Se17 Ba5 Sn6 126.15(5) . 6_554 ?
Se9 Ba5 Sn6 71.64(4) 5_545 6_554 ?
Se6 Ba5 Sn6 123.94(5) . 6_554 ?
Se8 Ba5 Sn6 78.47(4) 6_554 6_554 ?
Se2 Ba5 Sn6 137.86(4) 6 6_554 ?
Se5 Ba5 Sn6 47.54(3) . 6_554 ?
Se2 Ba5 Sn6 53.07(3) . 6_554 ?
Se17 Ba5 Sn9 74.19(4) . . ?
Se9 Ba5 Sn9 120.69(5) 5_545 . ?
Se6 Ba5 Sn9 68.12(4) . . ?
Se8 Ba5 Sn9 133.95(5) 6_554 . ?
Se2 Ba5 Sn9 144.13(4) 6 . ?
Se5 Ba5 Sn9 59.88(4) . . ?
Se2 Ba5 Sn9 42.89(3) . . ?
Sn6 Ba5 Sn9 75.99(3) 6_554 . ?
Se17 Ba5 Ba4 131.18(4) . . ?
Se9 Ba5 Ba4 47.26(3) 5_545 . ?
Se6 Ba5 Ba4 47.68(3) . . ?
Se8 Ba5 Ba4 132.63(4) 6_554 . ?
Se2 Ba5 Ba4 85.62(3) 6 . ?
Se5 Ba5 Ba4 126.17(4) . . ?
Se2 Ba5 Ba4 53.23(3) . . ?
Sn6 Ba5 Ba4 88.12(3) 6_554 . ?
Sn9 Ba5 Ba4 84.08(3) . . ?
Se17 Ba5 Ba3 46.83(3) . . ?
Se9 Ba5 Ba3 132.39(4) 5_545 . ?
Se6 Ba5 Ba3 129.75(4) . . ?
Se8 Ba5 Ba3 46.93(3) 6_554 . ?
Se2 Ba5 Ba3 89.30(3) 6 . ?
Se5 Ba5 Ba3 59.11(3) . . ?
Se2 Ba5 Ba3 131.78(4) . . ?
Sn6 Ba5 Ba3 96.70(3) 6_554 . ?
Sn9 Ba5 Ba3 99.23(3) . . ?
Ba4 Ba5 Ba3 174.69(3) . . ?
Se17 Ba5 Ba5 136.84(3) . 4_655 ?
Se9 Ba5 Ba5 45.28(3) 5_545 4_655 ?
Se6 Ba5 Ba5 136.50(3) . 4_655 ?
Se8 Ba5 Ba5 45.60(3) 6_554 4_655 ?
Se2 Ba5 Ba5 85.99(3) 6 4_655 ?
Se5 Ba5 Ba5 83.91(3) . 4_655 ?
Se2 Ba5 Ba5 95.10(3) . 4_655 ?
Sn6 Ba5 Ba5 52.43(2) 6_554 4_655 ?
Sn9 Ba5 Ba5 128.33(2) . 4_655 ?
Ba4 Ba5 Ba5 90.716(16) . 4_655 ?
Ba3 Ba5 Ba5 90.458(14) . 4_655 ?
Se16 Ga1 Se12 104.26(11) . . ?
Se16 Ga1 Se1 112.25(8) . . ?
Se12 Ga1 Se1 110.04(8) . . ?
Se16 Ga1 Se1 112.25(8) . 4 ?
Se12 Ga1 Se1 110.04(8) . 4 ?
Se1 Ga1 Se1 107.96(11) . 4 ?
Se16 Ga1 Ba3 60.57(5) . 4 ?
Se12 Ga1 Ba3 61.01(5) . 4 ?
Se1 Ga1 Ba3 163.30(7) . 4 ?
Se1 Ga1 Ba3 88.67(4) 4 4 ?
Se16 Ga1 Ba3 60.57(5) . . ?
Se12 Ga1 Ba3 61.00(5) . . ?
Se1 Ga1 Ba3 88.67(4) . . ?
Se1 Ga1 Ba3 163.30(7) 4 . ?
Ba3 Ga1 Ba3 74.66(5) 4 . ?
Se11 Ga2 Se13 101.95(10) . . ?
Se11 Ga2 Se5 113.62(7) . 6 ?
Se13 Ga2 Se5 110.49(7) . 6 ?
Se11 Ga2 Se5 113.62(7) . 7_455 ?
Se13 Ga2 Se5 110.49(7) . 7_455 ?
Se5 Ga2 Se5 106.67(11) 6 7_455 ?
Se11 Sn1 Se1 104.43(7) . 7_455 ?
Se11 Sn1 Se1 104.43(7) . 6 ?
Se1 Sn1 Se1 149.21(14) 7_455 6 ?
Se11 Sn1 Se10 80.00(10) . . ?
Se1 Sn1 Se10 97.68(8) 7_455 . ?
Se1 Sn1 Se10 97.68(8) 6 . ?
Se11 Sn1 Sn4 172.67(14) . 2 ?
Se1 Sn1 Sn4 75.00(7) 7_455 2 ?
Se1 Sn1 Sn4 75.00(7) 6 2 ?
Se10 Sn1 Sn4 107.33(11) . 2 ?
Se14 Sn2 Se1 97.13(6) . 4 ?
Se14 Sn2 Se1 97.13(6) . . ?
Se1 Sn2 Se1 84.51(7) 4 . ?
Se14 Sn2 Ba1 141.17(3) . 2_564 ?
Se1 Sn2 Ba1 63.74(4) 4 2_564 ?
Se1 Sn2 Ba1 112.99(6) . 2_564 ?
Se14 Sn2 Ba1 141.17(3) . 3_564 ?
Se1 Sn2 Ba1 112.99(6) 4 3_564 ?
Se1 Sn2 Ba1 63.74(4) . 3_564 ?
Ba1 Sn2 Ba1 76.55(5) 2_564 3_564 ?
Se10 Sn3 Se3 93.52(6) 1_554 . ?
Se10 Sn3 Se3 93.52(6) 1_554 4 ?
Se3 Sn3 Se3 89.90(7) . 4 ?
Se15 Sn4 Se3 97.62(6) . . ?
Se15 Sn4 Se3 97.62(6) . 4 ?
Se3 Sn4 Se3 95.43(8) . 4 ?
Se15 Sn4 Sn1 102.76(9) . 2_554 ?
Se3 Sn4 Sn1 127.88(5) . 2_554 ?
Se3 Sn4 Sn1 127.88(5) 4 2_554 ?
Se15 Sn4 Ba1 143.81(2) . 7_454 ?
Se3 Sn4 Ba1 106.61(6) . 7_454 ?
Se3 Sn4 Ba1 54.35(4) 4 7_454 ?
Sn1 Sn4 Ba1 83.28(6) 2_554 7_454 ?
Se15 Sn4 Ba1 143.81(2) . 6_554 ?
Se3 Sn4 Ba1 54.35(4) . 6_554 ?
Se3 Sn4 Ba1 106.61(6) 4 6_554 ?
Sn1 Sn4 Ba1 83.28(6) 2_554 6_554 ?
Ba1 Sn4 Ba1 71.90(4) 7_454 6_554 ?
Se16 Sn5 Se5 105.87(6) . 4 ?
Se16 Sn5 Se5 105.87(6) . . ?
Se5 Sn5 Se5 146.09(12) 4 . ?
Se16 Sn5 Se7 78.98(9) . 2_564 ?
Se5 Sn5 Se7 98.73(7) 4 2_564 ?
Se5 Sn5 Se7 98.73(7) . 2_564 ?
Se16 Sn5 Sn9 165.77(13) . . ?
Se5 Sn5 Sn9 73.14(6) 4 . ?
Se5 Sn5 Sn9 73.14(6) . . ?
Se7 Sn5 Sn9 115.25(11) 2_564 . ?
Se6 Sn6 Se5 94.81(6) . 7_455 ?
Se6 Sn6 Se5 94.81(6) . 6 ?
Se5 Sn6 Se5 83.52(7) 7_455 6 ?
Se6 Sn6 Ba5 142.30(2) . 6 ?
Se5 Sn6 Ba5 107.76(6) 7_455 6 ?
Se5 Sn6 Ba5 59.53(4) 6 6 ?
Se6 Sn6 Ba5 142.30(2) . 7_455 ?
Se5 Sn6 Ba5 59.53(4) 7_455 7_455 ?
Se5 Sn6 Ba5 107.76(6) 6 7_455 ?
Ba5 Sn6 Ba5 75.14(4) 6 7_455 ?
Se7 Sn7 Se4 94.32(6) . 5_455 ?
Se7 Sn7 Se4 94.32(6) . 8 ?
Se4 Sn7 Se4 92.00(7) 5_455 8 ?
Se17 Sn8 Se4 94.82(6) . 6 ?
Se17 Sn8 Se4 94.82(6) . 7_455 ?
Se4 Sn8 Se4 93.57(7) 6 7_455 ?
Se17 Sn8 Ba4 142.61(2) . 6 ?
Se4 Sn8 Ba4 54.41(4) 6 6 ?
Se4 Sn8 Ba4 106.62(5) 7_455 6 ?
Se17 Sn8 Ba4 142.61(2) . 7_455 ?
Se4 Sn8 Ba4 106.62(5) 6 7_455 ?
Se4 Sn8 Ba4 54.41(4) 7_455 7_455 ?
Ba4 Sn8 Ba4 73.09(4) 6 7_455 ?
Se9 Sn9 Se2 97.51(6) 2_564 4 ?
Se9 Sn9 Se2 97.51(6) 2_564 . ?
Se2 Sn9 Se2 98.86(8) 4 . ?
Se9 Sn9 Sn5 87.49(9) 2_564 . ?
Se2 Sn9 Sn5 129.96(4) 4 . ?
Se2 Sn9 Sn5 129.96(4) . . ?
Se9 Sn9 Ba5 139.66(3) 2_564 . ?
Se2 Sn9 Ba5 119.30(6) 4 . ?
Se2 Sn9 Ba5 63.08(4) . . ?
Sn5 Sn9 Ba5 81.28(6) . . ?
Se9 Sn9 Ba5 139.66(3) 2_564 4 ?
Se2 Sn9 Ba5 63.08(4) 4 4 ?
Se2 Sn9 Ba5 119.30(6) . 4 ?
Sn5 Sn9 Ba5 81.28(6) . 4 ?
Ba5 Sn9 Ba5 76.66(4) . 4 ?
Se8 Sn10 Se2 97.01(6) 1_554 . ?
Se8 Sn10 Se2 97.01(6) 1_554 4 ?
Se2 Sn10 Se2 91.01(7) . 4 ?
Se8 Sn10 Ba4 139.46(3) 1_554 . ?
Se2 Sn10 Ba4 65.85(4) . . ?
Se2 Sn10 Ba4 118.66(6) 4 . ?
Se8 Sn10 Ba4 139.46(3) 1_554 4 ?
Se2 Sn10 Ba4 118.66(6) . 4 ?
Se2 Sn10 Ba4 65.85(4) 4 4 ?
Ba4 Sn10 Ba4 77.07(4) . 4 ?
Ga1 Se1 Sn1 128.90(9) . 6_554 ?
Ga1 Se1 Sn2 81.99(7) . . ?
Sn1 Se1 Sn2 147.45(8) 6_554 . ?
Ga1 Se1 Ba1 85.68(7) . . ?
Sn1 Se1 Ba1 83.79(8) 6_554 . ?
Sn2 Se1 Ba1 89.55(5) . . ?
Ga1 Se1 Ba1 124.52(7) . 3_564 ?
Sn1 Se1 Ba1 94.83(8) 6_554 3_564 ?
Sn2 Se1 Ba1 69.34(5) . 3_564 ?
Ba1 Se1 Ba1 137.81(5) . 3_564 ?
Sn9 Se2 Sn10 84.88(5) . . ?
Sn9 Se2 Ba5 91.68(6) . 6_554 ?
Sn10 Se2 Ba5 89.52(5) . 6_554 ?
Sn9 Se2 Ba5 74.03(5) . . ?
Sn10 Se2 Ba5 120.06(6) . . ?
Ba5 Se2 Ba5 144.81(5) 6_554 . ?
Sn9 Se2 Ba4 120.38(6) . . ?
Sn10 Se2 Ba4 68.14(4) . . ?
Ba5 Se2 Ba4 137.24(5) 6_554 . ?
Ba5 Se2 Ba4 75.77(4) . . ?
Sn4 Se3 Sn3 86.23(5) . . ?
Sn4 Se3 Ba1 84.36(5) . 6_554 ?
Sn3 Se3 Ba1 94.66(5) . 6_554 ?
Sn4 Se3 Ba2 93.86(6) . . ?
Sn3 Se3 Ba2 106.54(6) . . ?
Ba1 Se3 Ba2 158.58(5) 6_554 . ?
Sn8 Se4 Sn7 85.78(5) 6_554 5_545 ?
Sn8 Se4 Ba4 82.12(5) 6_554 . ?
Sn7 Se4 Ba4 94.42(5) 5_545 . ?
Sn8 Se4 Ba3 95.59(5) 6_554 6_554 ?
Sn7 Se4 Ba3 105.92(6) 5_545 6_554 ?
Ba4 Se4 Ba3 159.35(5) . 6_554 ?
Ga2 Se5 Sn5 126.67(9) 6_554 . ?
Ga2 Se5 Sn6 83.17(6) 6_554 6_554 ?
Sn5 Se5 Sn6 148.43(8) . 6_554 ?
Ga2 Se5 Ba4 85.47(7) 6_554 6_554 ?
Sn5 Se5 Ba4 82.53(8) . 6_554 ?
Sn6 Se5 Ba4 90.94(5) 6_554 6_554 ?
Ga2 Se5 Ba5 122.95(7) 6_554 . ?
Sn5 Se5 Ba5 94.48(7) . . ?
Sn6 Se5 Ba5 72.92(4) 6_554 . ?
Ba4 Se5 Ba5 143.84(5) 6_554 . ?
Sn6 Se6 Ba5 101.18(6) . . ?
Sn6 Se6 Ba5 101.18(6) . 4 ?
Ba5 Se6 Ba5 93.01(6) . 4 ?
Sn6 Se6 Ba4 99.55(6) . 4 ?
Ba5 Se6 Ba4 159.17(8) . 4 ?
Ba5 Se6 Ba4 84.91(3) 4 4 ?
Sn6 Se6 Ba4 99.55(6) . . ?
Ba5 Se6 Ba4 84.91(3) . . ?
Ba5 Se6 Ba4 159.17(8) 4 . ?
Ba4 Se6 Ba4 89.71(6) 4 . ?
Sn7 Se7 Sn5 176.79(10) . 2_565 ?
Sn7 Se7 Ba4 94.28(5) . 8 ?
Sn5 Se7 Ba4 83.50(6) 2_565 8 ?
Sn7 Se7 Ba4 94.28(5) . 5_455 ?
Sn5 Se7 Ba4 83.50(6) 2_565 5_455 ?
Ba4 Se7 Ba4 91.87(6) 8 5_455 ?
Sn7 Se7 Ba2 93.51(6) . 5_455 ?
Sn5 Se7 Ba2 88.85(6) 2_565 5_455 ?
Ba4 Se7 Ba2 171.54(7) 8 5_455 ?
Ba4 Se7 Ba2 90.83(2) 5_455 5_455 ?
Sn7 Se7 Ba2 93.51(6) . 8 ?
Sn5 Se7 Ba2 88.85(6) 2_565 8 ?
Ba4 Se7 Ba2 90.83(2) 8 8 ?
Ba4 Se7 Ba2 171.54(7) 5_455 8 ?
Ba2 Se7 Ba2 85.41(6) 5_455 8 ?
Sn10 Se8 Ba5 97.82(6) 1_556 6 ?
Sn10 Se8 Ba5 97.82(6) 1_556 7_455 ?
Ba5 Se8 Ba5 88.79(6) 6 7_455 ?
Sn10 Se8 Ba3 103.94(6) 1_556 7_455 ?
Ba5 Se8 Ba3 158.22(8) 6 7_455 ?
Ba5 Se8 Ba3 87.41(3) 7_455 7_455 ?
Sn10 Se8 Ba3 103.94(6) 1_556 6 ?
Ba5 Se8 Ba3 87.41(3) 6 6 ?
Ba5 Se8 Ba3 158.22(8) 7_455 6 ?
Ba3 Se8 Ba3 88.22(6) 7_455 6 ?
Sn9 Se9 Ba5 96.77(6) 2_565 8 ?
Sn9 Se9 Ba5 96.77(6) 2_565 5_455 ?
Ba5 Se9 Ba5 89.45(6) 8 5_455 ?
Sn9 Se9 Ba4 103.75(6) 2_565 5_455 ?
Ba5 Se9 Ba4 159.30(8) 8 5_455 ?
Ba5 Se9 Ba4 85.49(3) 5_455 5_455 ?
Sn9 Se9 Ba4 103.75(6) 2_565 8 ?
Ba5 Se9 Ba4 85.49(3) 8 8 ?
Ba5 Se9 Ba4 159.30(8) 5_455 8 ?
Ba4 Se9 Ba4 92.20(6) 5_455 8 ?
Sn3 Se10 Sn1 179.13(11) 1_556 . ?
Sn3 Se10 Ba1 96.08(6) 1_556 7_455 ?
Sn1 Se10 Ba1 84.52(7) . 7_455 ?
Sn3 Se10 Ba1 96.08(6) 1_556 6 ?
Sn1 Se10 Ba1 84.52(7) . 6 ?
Ba1 Se10 Ba1 92.31(7) 7_455 6 ?
Sn3 Se10 Ba3 91.84(6) 1_556 6 ?
Sn1 Se10 Ba3 87.52(7) . 6 ?
Ba1 Se10 Ba3 171.27(8) 7_455 6 ?
Ba1 Se10 Ba3 90.48(2) 6 6 ?
Sn3 Se10 Ba3 91.84(6) 1_556 7_455 ?
Sn1 Se10 Ba3 87.52(7) . 7_455 ?
Ba1 Se10 Ba3 90.48(2) 7_455 7_455 ?
Ba1 Se10 Ba3 171.27(8) 6 7_455 ?
Ba3 Se10 Ba3 85.60(6) 6 7_455 ?
Ga2 Se11 Sn1 163.20(13) . . ?
Ga2 Se11 Ba3 99.30(7) . 6 ?
Sn1 Se11 Ba3 92.51(7) . 6 ?
Ga2 Se11 Ba3 99.30(7) . 7_455 ?
Sn1 Se11 Ba3 92.51(7) . 7_455 ?
Ba3 Se11 Ba3 90.24(6) 6 7_455 ?
Ga2 Se11 Ba2 84.21(6) . 4 ?
Sn1 Se11 Ba2 83.56(7) . 4 ?
Ba3 Se11 Ba2 175.75(7) 6 4 ?
Ba3 Se11 Ba2 91.55(2) 7_455 4 ?
Ga2 Se11 Ba2 84.21(6) . . ?
Sn1 Se11 Ba2 83.56(7) . . ?
Ba3 Se11 Ba2 91.55(2) 6 . ?
Ba3 Se11 Ba2 175.75(7) 7_455 . ?
Ba2 Se11 Ba2 86.41(5) 4 . ?
Ga1 Se12 Ba1 89.64(7) . . ?
Ga1 Se12 Ba1 89.64(7) . 4 ?
Ba1 Se12 Ba1 89.55(6) . 4 ?
Ga1 Se12 Ba3 81.02(6) . 4 ?
Ba1 Se12 Ba3 170.62(7) . 4 ?
Ba1 Se12 Ba3 91.26(3) 4 4 ?
Ga1 Se12 Ba3 81.02(6) . . ?
Ba1 Se12 Ba3 91.26(3) . . ?
Ba1 Se12 Ba3 170.62(7) 4 . ?
Ba3 Se12 Ba3 86.45(6) 4 . ?
Ga2 Se13 Ba4 88.83(6) . . ?
Ga2 Se13 Ba4 88.83(6) . 4 ?
Ba4 Se13 Ba4 90.97(6) . 4 ?
Ga2 Se13 Ba2 83.07(6) . . ?
Ba4 Se13 Ba2 91.24(2) . . ?
Ba4 Se13 Ba2 171.57(7) 4 . ?
Ga2 Se13 Ba2 83.07(6) . 4 ?
Ba4 Se13 Ba2 171.57(7) . 4 ?
Ba4 Se13 Ba2 91.24(2) 4 4 ?
Ba2 Se13 Ba2 85.46(6) . 4 ?
Sn2 Se14 Ba1 98.26(6) . 4 ?
Sn2 Se14 Ba1 98.26(6) . . ?
Ba1 Se14 Ba1 87.98(6) 4 . ?
Sn2 Se14 Ba2 102.80(6) . 8 ?
Ba1 Se14 Ba2 158.91(8) 4 8 ?
Ba1 Se14 Ba2 87.92(3) . 8 ?
Sn2 Se14 Ba2 102.80(6) . 5_455 ?
Ba1 Se14 Ba2 87.92(3) 4 5_455 ?
Ba1 Se14 Ba2 158.91(8) . 5_455 ?
Ba2 Se14 Ba2 88.51(6) 8 5_455 ?
Sn4 Se15 Ba1 92.23(6) . 5_445 ?
Sn4 Se15 Ba1 92.23(6) . 8_545 ?
Ba1 Se15 Ba1 92.71(6) 5_445 8_545 ?
Sn4 Se15 Ba2 94.39(6) . . ?
Ba1 Se15 Ba2 173.16(9) 5_445 . ?
Ba1 Se15 Ba2 88.75(2) 8_545 . ?
Sn4 Se15 Ba2 94.39(6) . 4 ?
Ba1 Se15 Ba2 88.75(2) 5_445 4 ?
Ba1 Se15 Ba2 173.16(9) 8_545 4 ?
Ba2 Se15 Ba2 89.04(6) . 4 ?
Ga1 Se16 Sn5 165.51(12) . . ?
Ga1 Se16 Ba2 95.78(6) . 7_454 ?
Sn5 Se16 Ba2 94.47(7) . 7_454 ?
Ga1 Se16 Ba2 95.78(6) . 6_554 ?
Sn5 Se16 Ba2 94.47(7) . 6_554 ?
Ba2 Se16 Ba2 89.75(6) 7_454 6_554 ?
Ga1 Se16 Ba3 81.78(6) . . ?
Sn5 Se16 Ba3 87.75(7) . . ?
Ba2 Se16 Ba3 177.35(7) 7_454 . ?
Ba2 Se16 Ba3 91.51(2) 6_554 . ?
Ga1 Se16 Ba3 81.78(6) . 4 ?
Sn5 Se16 Ba3 87.75(7) . 4 ?
Ba2 Se16 Ba3 91.51(2) 7_454 4 ?
Ba2 Se16 Ba3 177.35(7) 6_554 4 ?
Ba3 Se16 Ba3 87.13(5) . 4 ?
Sn8 Se17 Ba5 94.01(6) . 4 ?
Sn8 Se17 Ba5 94.01(6) . . ?
Ba5 Se17 Ba5 93.67(6) 4 . ?
Sn8 Se17 Ba3 96.05(6) . . ?
Ba5 Se17 Ba3 169.67(8) 4 . ?
Ba5 Se17 Ba3 87.95(2) . . ?
Sn8 Se17 Ba3 96.05(6) . 4 ?
Ba5 Se17 Ba3 87.95(2) 4 4 ?
Ba5 Se17 Ba3 169.67(8) . 4 ?
Ba3 Se17 Ba3 88.69(6) . 4 ?

_diffrn_measured_fraction_theta_max 27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 27.50
_refine_diff_density_max         1.989
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.414
