# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2078381'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.03(Ba32 S128 Sn32 Zn32)'
_chemical_formula_sum            'Ba S4 Sn Zn'
_chemical_formula_weight         449.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   21.398(3)
_cell_length_b                   21.865(3)
_cell_length_c                   12.7071(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5945.1(13)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.783
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.6987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.019
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6400
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6206
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2038
_reflns_number_total             2775
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_coef       0.000024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(2)
 0.20(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.74936(3) 0.49826(2) -0.06227(11) 0.0131(2) Uani 1 1 d . . . . .
Ba2 Ba 0.7500 0.2500 -0.06169(11) 0.0128(2) Uani 1 2 d S T P . .
Ba3 Ba 0.7500 0.2500 0.43611(12) 0.0128(2) Uani 1 2 d S T P . .
Sn1 Sn 0.56997(4) 0.37494(4) 0.97654(5) 0.01158(19) Uani 1 1 d . . . . .
Sn2 Sn 0.61279(4) 0.37559(4) 0.43718(4) 0.01083(18) Uani 1 1 d . . . . .
Zn1 Zn 0.63920(6) 0.37466(6) 0.68509(10) 0.0165(3) Uani 1 1 d . . . . .
Zn2 Zn 0.67697(6) 0.37519(7) 0.15050(9) 0.0151(3) Uani 1 1 d . . . . .
S1 S 0.70432(12) 0.37591(19) 0.3263(2) 0.0122(7) Uani 1 1 d . . . . .
S2 S 0.77811(11) 0.37415(18) 0.0678(2) 0.0126(5) Uani 1 1 d . . . . .
S3 S 0.62448(12) 0.45734(15) 1.0608(3) 0.0122(10) Uani 1 1 d . . . . .
S4 S 0.54817(12) 0.37420(16) 0.7952(2) 0.0123(5) Uani 1 1 d . . . . .
S5 S 0.71834(11) 0.3739(2) 0.8072(2) 0.0150(6) Uani 1 1 d . . . . .
S6 S 0.62414(13) 0.29288(15) 0.0625(3) 0.0132(10) Uani 1 1 d . . . . .
S7 S 0.62444(13) 0.29316(15) 0.5599(3) 0.0137(11) Uani 1 1 d . . . . .
S8 S 0.62562(13) 0.45698(15) 0.5622(3) 0.0124(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Sn2 4.0383(10) 10_664 ?
Ba1 S1 3.249(4) 10_664 ?
Ba1 S2 3.236(4) . ?
Ba1 S3 3.223(3) 1_554 ?
Ba1 S4 3.238(3) 4_654 ?
Ba1 S5 3.253(4) 1_554 ?
Ba1 S6 3.235(3) 7_554 ?
Ba1 S7 3.259(3) 4_654 ?
Ba1 S8 3.258(3) 10_664 ?
Ba2 S2 3.231(4) 14_655 ?
Ba2 S2 3.231(4) . ?
Ba2 S3 3.254(3) 8_643 ?
Ba2 S3 3.254(3) 7_553 ?
Ba2 S5 3.252(4) 14_654 ?
Ba2 S5 3.252(4) 1_554 ?
Ba2 S6 3.259(3) . ?
Ba2 S6 3.259(3) 14_655 ?
Ba3 Sn2 4.0199(9) 14_655 ?
Ba3 Sn2 4.0200(9) . ?
Ba3 S1 3.238(4) 14_655 ?
Ba3 S1 3.238(4) . ?
Ba3 S4 3.248(3) 8_644 ?
Ba3 S4 3.248(3) 7_554 ?
Ba3 S7 3.253(3) . ?
Ba3 S7 3.253(3) 14_655 ?
Ba3 S8 3.254(3) 7_554 ?
Ba3 S8 3.254(3) 8_644 ?
Sn1 Zn2 3.1826(10) 1_556 ?
Sn1 S3 2.398(3) . ?
Sn1 S4 2.350(3) . ?
Sn1 S5 2.404(2) 15_455 ?
Sn1 S6 2.399(3) 1_556 ?
Sn2 Ba1 4.0383(10) 10_665 ?
Sn2 Zn1 3.2005(12) . ?
Sn2 S1 2.413(2) . ?
Sn2 S2 2.363(2) 15_455 ?
Sn2 S7 2.396(4) . ?
Sn2 S8 2.401(4) . ?
Zn1 S4 2.399(3) . ?
Zn1 S5 2.297(3) . ?
Zn1 S7 2.409(4) . ?
Zn1 S8 2.400(4) . ?
Zn2 Sn1 3.1826(10) 1_554 ?
Zn2 S1 2.309(3) . ?
Zn2 S2 2.406(2) . ?
Zn2 S3 2.405(4) 1_554 ?
Zn2 S6 2.401(4) . ?
S1 Ba1 3.249(4) 10_665 ?
S2 Sn2 2.363(2) 7_554 ?
S3 Ba1 3.223(3) 1_556 ?
S3 Ba2 3.254(3) 15_456 ?
S3 Zn2 2.405(4) 1_556 ?
S4 Ba1 3.238(3) 8_645 ?
S4 Ba3 3.248(3) 15_455 ?
S5 Ba1 3.253(4) 1_556 ?
S5 Ba2 3.252(4) 1_556 ?
S5 Sn1 2.404(2) 7_554 ?
S6 Ba1 3.235(3) 15_455 ?
S6 Sn1 2.399(3) 1_554 ?
S7 Ba1 3.259(3) 8_645 ?
S8 Ba1 3.258(3) 10_665 ?
S8 Ba3 3.254(3) 15_455 ?

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 Sn2 36.69(4) 10_664 10_664 ?
S1 Ba1 S5 123.20(10) 10_664 1_554 ?
S1 Ba1 S7 77.03(7) 10_664 4_654 ?
S1 Ba1 S8 72.96(7) 10_664 10_664 ?
S2 Ba1 Sn2 115.77(5) . 10_664 ?
S2 Ba1 S1 151.00(6) . 10_664 ?
S2 Ba1 S4 123.87(9) . 4_654 ?
S2 Ba1 S5 66.32(6) . 1_554 ?
S2 Ba1 S7 131.43(8) . 4_654 ?
S2 Ba1 S8 81.25(8) . 10_664 ?
S3 Ba1 Sn2 142.75(7) 1_554 10_664 ?
S3 Ba1 S1 134.38(8) 1_554 10_664 ?
S3 Ba1 S2 71.16(7) 1_554 . ?
S3 Ba1 S4 76.76(8) 1_554 4_654 ?
S3 Ba1 S5 81.15(8) 1_554 1_554 ?
S3 Ba1 S6 147.74(5) 1_554 7_554 ?
S3 Ba1 S7 69.60(10) 1_554 4_654 ?
S3 Ba1 S8 121.90(12) 1_554 10_664 ?
S4 Ba1 Sn2 69.47(5) 4_654 10_664 ?
S4 Ba1 S1 63.87(6) 4_654 10_664 ?
S4 Ba1 S5 149.51(6) 4_654 1_554 ?
S4 Ba1 S7 72.46(7) 4_654 4_654 ?
S4 Ba1 S8 78.32(7) 4_654 10_664 ?
S5 Ba1 Sn2 135.97(6) 1_554 10_664 ?
S5 Ba1 S7 80.32(8) 1_554 4_654 ?
S5 Ba1 S8 131.77(7) 1_554 10_664 ?
S6 Ba1 Sn2 65.56(6) 7_554 10_664 ?
S6 Ba1 S1 76.67(8) 7_554 10_664 ?
S6 Ba1 S2 82.02(8) 7_554 . ?
S6 Ba1 S4 134.68(8) 7_554 4_654 ?
S6 Ba1 S5 71.66(7) 7_554 1_554 ?
S6 Ba1 S7 120.63(11) 7_554 4_654 ?
S6 Ba1 S8 69.19(10) 7_554 10_664 ?
S7 Ba1 Sn2 112.77(6) 4_654 10_664 ?
S8 Ba1 Sn2 36.49(6) 10_664 10_664 ?
S8 Ba1 S7 144.97(5) 10_664 4_654 ?
S2 Ba2 S2 118.77(12) . 14_655 ?
S2 Ba2 S3 81.97(8) 14_655 8_643 ?
S2 Ba2 S3 81.97(8) . 7_553 ?
S2 Ba2 S3 130.30(7) 14_655 7_553 ?
S2 Ba2 S3 130.30(7) . 8_643 ?
S2 Ba2 S5 157.24(5) . 14_654 ?
S2 Ba2 S5 66.39(6) 14_655 14_654 ?
S2 Ba2 S5 157.24(5) 14_655 1_554 ?
S2 Ba2 S5 66.39(6) . 1_554 ?
S2 Ba2 S6 80.86(8) . 14_655 ?
S2 Ba2 S6 80.86(8) 14_655 . ?
S2 Ba2 S6 70.46(7) . . ?
S2 Ba2 S6 70.46(7) 14_655 14_655 ?
S3 Ba2 S3 120.28(13) 8_643 7_553 ?
S3 Ba2 S6 69.34(9) 8_643 . ?
S3 Ba2 S6 69.34(9) 7_553 14_655 ?
S3 Ba2 S6 146.61(5) 8_643 14_655 ?
S3 Ba2 S6 146.61(5) 7_553 . ?
S5 Ba2 S3 79.24(8) 14_654 7_553 ?
S5 Ba2 S3 71.13(7) 1_554 7_553 ?
S5 Ba2 S3 79.24(8) 1_554 8_643 ?
S5 Ba2 S3 71.13(7) 14_654 8_643 ?
S5 Ba2 S5 118.38(13) 14_654 1_554 ?
S5 Ba2 S6 80.58(8) 14_654 14_655 ?
S5 Ba2 S6 131.28(7) 1_554 14_655 ?
S5 Ba2 S6 131.29(7) 14_654 . ?
S5 Ba2 S6 80.58(8) 1_554 . ?
S6 Ba2 S6 122.07(14) . 14_655 ?
Sn2 Ba3 Sn2 179.61(5) 14_655 . ?
S1 Ba3 Sn2 143.39(5) 14_655 . ?
S1 Ba3 Sn2 36.89(4) . . ?
S1 Ba3 Sn2 36.89(4) 14_655 14_655 ?
S1 Ba3 Sn2 143.39(5) . 14_655 ?
S1 Ba3 S1 128.92(11) 14_655 . ?
S1 Ba3 S4 143.93(5) . 8_644 ?
S1 Ba3 S4 63.89(6) . 7_554 ?
S1 Ba3 S4 143.93(5) 14_655 7_554 ?
S1 Ba3 S4 63.89(6) 14_655 8_644 ?
S1 Ba3 S7 134.78(8) 14_655 . ?
S1 Ba3 S7 134.78(8) . 14_655 ?
S1 Ba3 S7 73.30(7) . . ?
S1 Ba3 S7 73.30(7) 14_655 14_655 ?
S1 Ba3 S8 77.75(8) . 8_644 ?
S1 Ba3 S8 78.17(7) . 7_554 ?
S1 Ba3 S8 78.17(7) 14_655 8_644 ?
S1 Ba3 S8 77.75(8) 14_655 7_554 ?
S4 Ba3 Sn2 69.63(5) 8_644 14_655 ?
S4 Ba3 Sn2 69.63(5) 7_554 . ?
S4 Ba3 Sn2 110.20(5) 7_554 14_655 ?
S4 Ba3 Sn2 110.20(5) 8_644 . ?
S4 Ba3 S4 129.45(12) 7_554 8_644 ?
S4 Ba3 S7 79.04(8) 8_644 14_655 ?
S4 Ba3 S7 79.04(8) 7_554 . ?
S4 Ba3 S7 77.12(8) 8_644 . ?
S4 Ba3 S7 77.12(8) 7_554 14_655 ?
S4 Ba3 S8 72.52(7) 7_554 7_554 ?
S4 Ba3 S8 135.52(7) 7_554 8_644 ?
S4 Ba3 S8 135.52(7) 8_644 7_554 ?
S4 Ba3 S8 72.52(7) 8_644 8_644 ?
S7 Ba3 Sn2 36.59(6) . . ?
S7 Ba3 Sn2 143.09(7) 14_655 . ?
S7 Ba3 Sn2 36.59(6) 14_655 14_655 ?
S7 Ba3 Sn2 143.09(7) . 14_655 ?
S7 Ba3 S7 122.16(13) 14_655 . ?
S7 Ba3 S8 146.33(5) . 7_554 ?
S7 Ba3 S8 68.63(9) 14_655 7_554 ?
S7 Ba3 S8 146.33(4) 14_655 8_644 ?
S7 Ba3 S8 68.63(9) . 8_644 ?
S8 Ba3 Sn2 66.16(6) 8_644 . ?
S8 Ba3 Sn2 66.16(6) 7_554 14_655 ?
S8 Ba3 Sn2 114.05(6) 7_554 . ?
S8 Ba3 Sn2 114.05(6) 8_644 14_655 ?
S8 Ba3 S8 122.14(13) 8_644 7_554 ?
S3 Sn1 Zn2 48.60(8) . 1_556 ?
S3 Sn1 S5 103.99(12) . 15_455 ?
S3 Sn1 S6 97.09(9) . 1_556 ?
S4 Sn1 Zn2 145.44(7) . 1_556 ?
S4 Sn1 S3 122.64(13) . . ?
S4 Sn1 S5 103.80(8) . 15_455 ?
S4 Sn1 S6 122.48(13) . 1_556 ?
S5 Sn1 Zn2 110.76(8) 15_455 1_556 ?
S6 Sn1 Zn2 48.51(8) 1_556 1_556 ?
S6 Sn1 S5 104.50(12) 1_556 15_455 ?
Ba3 Sn2 Ba1 86.17(2) . 10_665 ?
Zn1 Sn2 Ba1 82.74(3) . 10_665 ?
Zn1 Sn2 Ba3 82.54(3) . . ?
S1 Sn2 Ba1 53.57(9) . 10_665 ?
S1 Sn2 Ba3 53.64(9) . . ?
S1 Sn2 Zn1 115.58(7) . . ?
S2 Sn2 Ba1 124.02(9) 15_455 10_665 ?
S2 Sn2 Ba3 124.01(9) 15_455 . ?
S2 Sn2 Zn1 140.11(7) 15_455 . ?
S2 Sn2 S1 104.31(8) 15_455 . ?
S2 Sn2 S7 119.96(12) 15_455 . ?
S2 Sn2 S8 120.71(12) 15_455 . ?
S7 Sn2 Ba1 115.89(8) . 10_665 ?
S7 Sn2 Ba3 54.02(8) . . ?
S7 Sn2 Zn1 48.42(9) . . ?
S7 Sn2 S1 107.34(12) . . ?
S7 Sn2 S8 96.59(9) . . ?
S8 Sn2 Ba1 53.79(7) . 10_665 ?
S8 Sn2 Ba3 115.15(8) . . ?
S8 Sn2 Zn1 48.18(9) . . ?
S8 Sn2 S1 106.95(11) . . ?
S4 Zn1 Sn2 115.54(8) . . ?
S4 Zn1 S7 106.00(11) . . ?
S4 Zn1 S8 106.53(11) . . ?
S5 Zn1 Sn2 142.67(8) . . ?
S5 Zn1 S4 101.79(12) . . ?
S5 Zn1 S7 122.51(14) . . ?
S5 Zn1 S8 122.27(14) . . ?
S7 Zn1 Sn2 48.07(9) . . ?
S8 Zn1 Sn2 48.22(9) . . ?
S8 Zn1 S7 96.28(11) . . ?
S1 Zn2 Sn1 148.68(7) . 1_554 ?
S1 Zn2 S2 101.22(9) . . ?
S1 Zn2 S3 124.87(15) . 1_554 ?
S1 Zn2 S6 125.07(15) . . ?
S2 Zn2 Sn1 110.10(7) . 1_554 ?
S3 Zn2 Sn1 48.41(8) 1_554 1_554 ?
S3 Zn2 S2 102.72(12) 1_554 . ?
S6 Zn2 Sn1 48.45(8) . 1_554 ?
S6 Zn2 S2 102.30(12) . . ?
S6 Zn2 S3 96.85(9) . 1_554 ?
Ba3 S1 Ba1 116.10(9) . 10_665 ?
Sn2 S1 Ba1 89.73(10) . 10_665 ?
Sn2 S1 Ba3 89.47(10) . . ?
Zn2 S1 Ba1 120.31(15) . 10_665 ?
Zn2 S1 Ba3 119.20(15) . . ?
Zn2 S1 Sn2 111.06(11) . . ?
Ba2 S2 Ba1 114.15(8) . . ?
Sn2 S2 Ba1 118.14(13) 7_554 . ?
Sn2 S2 Ba2 118.15(13) 7_554 . ?
Sn2 S2 Zn2 114.15(11) 7_554 . ?
Zn2 S2 Ba1 92.53(10) . . ?
Zn2 S2 Ba2 93.61(10) . . ?
Ba1 S3 Ba2 147.21(11) 1_556 15_456 ?
Sn1 S3 Ba1 113.27(12) . 1_556 ?
Sn1 S3 Ba2 92.27(9) . 15_456 ?
Sn1 S3 Zn2 82.98(11) . 1_556 ?
Zn2 S3 Ba1 92.87(9) 1_556 1_556 ?
Zn2 S3 Ba2 111.12(12) 1_556 15_456 ?
Ba1 S4 Ba3 116.12(9) 8_645 15_455 ?
Sn1 S4 Ba1 118.80(13) . 8_645 ?
Sn1 S4 Ba3 118.40(13) . 15_455 ?
Sn1 S4 Zn1 114.25(11) . . ?
Zn1 S4 Ba1 90.71(10) . 8_645 ?
Zn1 S4 Ba3 90.28(11) . 15_455 ?
Ba2 S5 Ba1 113.12(9) 1_556 1_556 ?
Sn1 S5 Ba1 91.39(11) 7_554 1_556 ?
Sn1 S5 Ba2 92.21(10) 7_554 1_556 ?
Zn1 S5 Ba1 119.28(15) . 1_556 ?
Zn1 S5 Ba2 120.36(15) . 1_556 ?
Zn1 S5 Sn1 112.25(13) . 7_554 ?
Ba1 S6 Ba2 147.14(11) 15_455 . ?
Sn1 S6 Ba1 91.90(9) 1_554 15_455 ?
Sn1 S6 Ba2 113.18(13) 1_554 . ?
Sn1 S6 Zn2 83.05(11) 1_554 . ?
Zn2 S6 Ba1 111.59(13) . 15_455 ?
Zn2 S6 Ba2 92.98(9) . . ?
Ba3 S7 Ba1 145.58(11) . 8_645 ?
Sn2 S7 Ba1 117.80(11) . 8_645 ?
Sn2 S7 Ba3 89.39(10) . . ?
Sn2 S7 Zn1 83.51(11) . . ?
Zn1 S7 Ba1 90.02(11) . 8_645 ?
Zn1 S7 Ba3 115.18(11) . . ?
Ba3 S8 Ba1 145.72(11) 15_455 10_665 ?
Sn2 S8 Ba1 89.72(10) . 10_665 ?
Sn2 S8 Ba3 116.09(10) . 15_455 ?
Zn1 S8 Ba1 116.21(11) . 10_665 ?
Zn1 S8 Ba3 90.12(10) . 15_455 ?
Zn1 S8 Sn2 83.60(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(2)
2 0.20(2)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2078382'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.03(Ba32 Se128 Sn32 Zn32)'
_chemical_formula_sum            'Ba Se4 Sn Zn'
_chemical_formula_weight         637.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   22.2402(7)
_cell_length_b                   22.7047(7)
_cell_length_c                   13.1972(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6664.0(4)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.880
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3864
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.5173.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.081
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10342
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    1.001
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2081
_reflns_number_total             2933
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       0.000016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3)
 0.48(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.5000 0.2601(3) 0.0128(4) Uani 1 2 d S T P . .
Ba2 Ba 0.7500 0.2500 0.5090(3) 0.0128(4) Uani 1 2 d S T P . .
Ba3 Ba 0.49987(5) 0.24819(3) 0.2601(2) 0.0138(4) Uani 1 1 d . . . . .
Se1 Se 0.54279(8) 0.37391(16) 0.37256(15) 0.0104(5) Uani 1 1 d . . . . .
Sn1 Sn 0.63562(6) 0.37448(7) 0.25929(11) 0.0097(3) Uani 1 1 d . . . . .
Zn1 Zn 0.86170(10) 0.37430(11) 0.7624(2) 0.0191(6) Uani 1 1 d . . . . .
Sn2 Sn 0.68049(6) 0.37507(6) 0.71809(11) 0.0124(3) Uani 1 1 d . . . . .
Se2 Se 0.47068(8) 0.37620(15) 0.63286(16) 0.0145(4) Uani 1 1 d . . . . .
Zn2 Zn 0.57252(10) 0.37448(11) 0.54848(17) 0.0149(5) Uani 1 1 d . . . . .
Se3 Se 0.37406(10) 0.45864(14) 0.3829(2) 0.0127(7) Uani 1 1 d . . . . .
Se4 Se 0.78356(7) 0.37414(17) 0.63527(16) 0.0114(4) Uani 1 1 d . . . . .
Se5 Se 0.62539(9) 0.29055(14) 0.6354(2) 0.0125(7) Uani 1 1 d . . . . .
Se6 Se 0.62503(10) 0.45900(14) 0.6329(2) 0.0121(7) Uani 1 1 d . . . . .
Se7 Se 0.37489(10) 0.29083(14) 0.3858(2) 0.0124(7) Uani 1 1 d . . . . .
Se8 Se 0.45429(9) 0.37386(15) 0.15325(15) 0.0129(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Se1 3.362(4) . ?
Ba1 Se1 3.362(4) 2_665 ?
Ba1 Se3 3.369(3) . ?
Ba1 Se3 3.369(3) 2_665 ?
Ba1 Se7 3.356(3) 8_554 ?
Ba1 Se7 3.356(3) 11_554 ?
Ba1 Se8 3.351(3) . ?
Ba1 Se8 3.350(3) 2_665 ?
Ba2 Se2 3.331(3) 8_554 ?
Ba2 Se2 3.331(3) 7_644 ?
Ba2 Se4 3.359(4) 14_655 ?
Ba2 Se4 3.359(4) . ?
Ba2 Se5 3.363(3) . ?
Ba2 Se5 3.363(3) 14_655 ?
Ba2 Se6 3.371(3) 7_644 ?
Ba2 Se6 3.371(3) 8_554 ?
Ba3 Se1 3.356(4) . ?
Ba3 Se2 3.351(3) 6_654 ?
Ba3 Se3 3.378(3) 8_554 ?
Ba3 Se4 3.349(4) 7_644 ?
Ba3 Se5 3.354(3) 6_654 ?
Ba3 Se6 3.340(3) 7_644 ?
Ba3 Se7 3.379(3) . ?
Ba3 Se8 3.340(3) . ?
Se1 Sn1 2.549(2) . ?
Se1 Zn2 2.414(3) . ?
Sn1 Se2 2.498(2) 8_554 ?
Sn1 Se3 2.532(3) 8_554 ?
Sn1 Se7 2.531(3) 8_554 ?
Zn1 Se3 2.505(4) 9 ?
Zn1 Se4 2.416(3) . ?
Zn1 Se7 2.516(4) 9 ?
Zn1 Se8 2.513(3) 9 ?
Sn2 Se4 2.540(2) . ?
Sn2 Se5 2.525(3) . ?
Sn2 Se6 2.533(3) . ?
Sn2 Se8 2.500(3) 8 ?
Se2 Ba2 3.331(3) 3_655 ?
Se2 Ba3 3.351(3) 6_655 ?
Se2 Sn1 2.498(2) 16_455 ?
Se2 Zn2 2.524(2) . ?
Zn2 Se5 2.516(4) . ?
Zn2 Se6 2.508(4) . ?
Se3 Ba3 3.378(3) 16_455 ?
Se3 Sn1 2.532(3) 16_455 ?
Se3 Zn1 2.504(4) 9_454 ?
Se4 Ba3 3.349(4) 3_655 ?
Se5 Ba3 3.354(3) 6_655 ?
Se6 Ba2 3.371(3) 3_655 ?
Se6 Ba3 3.340(3) 3_655 ?
Se7 Ba1 3.356(3) 15_545 ?
Se7 Sn1 2.531(3) 16_455 ?
Se7 Zn1 2.516(4) 9_454 ?
Se8 Zn1 2.513(3) 9_454 ?
Se8 Sn2 2.500(3) 16_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ba1 Se1 127.63(13) . 2_665 ?
Se1 Ba1 Se3 77.87(9) 2_665 . ?
Se1 Ba1 Se3 77.63(7) . . ?
Se1 Ba1 Se3 77.63(7) 2_665 2_665 ?
Se1 Ba1 Se3 77.87(9) . 2_665 ?
Se3 Ba1 Se3 122.52(16) 2_665 . ?
Se7 Ba1 Se1 75.30(6) 8_554 . ?
Se7 Ba1 Se1 75.30(6) 11_554 2_665 ?
Se7 Ba1 Se1 133.25(7) 11_554 . ?
Se7 Ba1 Se1 133.25(7) 8_554 2_665 ?
Se7 Ba1 Se3 67.92(6) 8_554 2_665 ?
Se7 Ba1 Se3 67.91(6) 11_554 . ?
Se7 Ba1 Se3 147.78(3) 8_554 . ?
Se7 Ba1 Se3 147.78(3) 11_554 2_665 ?
Se7 Ba1 Se7 121.49(13) 11_554 8_554 ?
Se8 Ba1 Se1 145.87(3) 2_665 . ?
Se8 Ba1 Se1 62.86(4) 2_665 2_665 ?
Se8 Ba1 Se1 62.86(4) . . ?
Se8 Ba1 Se1 145.87(3) . 2_665 ?
Se8 Ba1 Se3 73.26(6) . . ?
Se8 Ba1 Se3 133.86(7) 2_665 . ?
Se8 Ba1 Se3 73.26(6) 2_665 2_665 ?
Se8 Ba1 Se3 133.86(7) . 2_665 ?
Se8 Ba1 Se7 77.25(8) . 11_554 ?
Se8 Ba1 Se7 79.00(7) 2_665 11_554 ?
Se8 Ba1 Se7 79.00(7) . 8_554 ?
Se8 Ba1 Se7 77.25(8) 2_665 8_554 ?
Se8 Ba1 Se8 130.20(13) 2_665 . ?
Se2 Ba2 Se2 120.05(14) 7_644 8_554 ?
Se2 Ba2 Se4 155.87(3) 7_644 . ?
Se2 Ba2 Se4 65.38(4) 7_644 14_655 ?
Se2 Ba2 Se4 155.87(3) 8_554 14_655 ?
Se2 Ba2 Se4 65.38(4) 8_554 . ?
Se2 Ba2 Se5 129.80(6) 7_644 . ?
Se2 Ba2 Se5 129.80(6) 8_554 14_655 ?
Se2 Ba2 Se5 81.69(6) 8_554 . ?
Se2 Ba2 Se5 81.69(6) 7_644 14_655 ?
Se2 Ba2 Se6 71.46(7) 8_554 8_554 ?
Se2 Ba2 Se6 79.92(8) 8_554 7_644 ?
Se2 Ba2 Se6 79.92(8) 7_644 8_554 ?
Se2 Ba2 Se6 71.46(7) 7_644 7_644 ?
Se4 Ba2 Se4 120.48(14) 14_655 . ?
Se4 Ba2 Se5 72.97(7) . . ?
Se4 Ba2 Se5 78.49(9) . 14_655 ?
Se4 Ba2 Se5 78.48(9) 14_655 . ?
Se4 Ba2 Se5 72.97(7) 14_655 14_655 ?
Se4 Ba2 Se6 131.29(6) . 7_644 ?
Se4 Ba2 Se6 80.21(6) . 8_554 ?
Se4 Ba2 Se6 80.21(6) 14_655 7_644 ?
Se4 Ba2 Se6 131.29(6) 14_655 8_554 ?
Se5 Ba2 Se5 120.52(15) . 14_655 ?
Se5 Ba2 Se6 148.09(3) . 8_554 ?
Se5 Ba2 Se6 148.09(3) 14_655 7_644 ?
Se5 Ba2 Se6 68.94(6) 14_655 8_554 ?
Se5 Ba2 Se6 68.94(6) . 7_644 ?
Se6 Ba2 Se6 120.87(13) 7_644 8_554 ?
Se1 Ba3 Se3 74.95(6) . 8_554 ?
Se1 Ba3 Se7 76.89(7) . . ?
Se2 Ba3 Se1 152.01(5) 6_654 . ?
Se2 Ba3 Se3 80.53(8) 6_654 8_554 ?
Se2 Ba3 Se5 72.25(7) 6_654 6_654 ?
Se2 Ba3 Se7 130.43(7) 6_654 . ?
Se3 Ba3 Se7 146.48(4) 8_554 . ?
Se4 Ba3 Se1 124.10(13) 7_644 . ?
Se4 Ba3 Se2 65.27(4) 7_644 6_654 ?
Se4 Ba3 Se3 132.13(7) 7_644 8_554 ?
Se4 Ba3 Se5 80.62(6) 7_644 6_654 ?
Se4 Ba3 Se7 79.41(9) 7_644 . ?
Se5 Ba3 Se1 132.57(7) 6_654 . ?
Se5 Ba3 Se3 120.75(12) 6_654 8_554 ?
Se5 Ba3 Se7 68.46(8) 6_654 . ?
Se6 Ba3 Se1 77.01(9) 7_644 . ?
Se6 Ba3 Se2 81.71(7) 7_644 6_654 ?
Se6 Ba3 Se3 68.73(8) 7_644 8_554 ?
Se6 Ba3 Se4 73.84(7) 7_644 7_644 ?
Se6 Ba3 Se5 149.34(4) 7_644 6_654 ?
Se6 Ba3 Se7 121.56(14) 7_644 . ?
Se6 Ba3 Se8 133.25(7) 7_644 . ?
Se8 Ba3 Se1 63.03(4) . . ?
Se8 Ba3 Se2 124.58(12) . 6_654 ?
Se8 Ba3 Se3 77.90(7) . 8_554 ?
Se8 Ba3 Se4 149.24(6) . 7_644 ?
Se8 Ba3 Se5 76.38(8) . 6_654 ?
Se8 Ba3 Se7 73.32(6) . . ?
Ba3 Se1 Ba1 116.66(7) . . ?
Sn1 Se1 Ba1 88.06(10) . . ?
Sn1 Se1 Ba3 88.59(9) . . ?
Zn2 Se1 Ba1 119.83(15) . . ?
Zn2 Se1 Ba3 120.51(15) . . ?
Zn2 Se1 Sn1 110.01(9) . . ?
Se2 Sn1 Se1 103.33(9) 8_554 . ?
Se2 Sn1 Se3 120.16(10) 8_554 8_554 ?
Se2 Sn1 Se7 119.75(10) 8_554 8_554 ?
Se3 Sn1 Se1 107.48(10) 8_554 . ?
Se7 Sn1 Se1 107.76(10) 8_554 . ?
Se7 Sn1 Se3 97.62(10) 8_554 8_554 ?
Se3 Zn1 Se7 98.74(13) 9 9 ?
Se3 Zn1 Se8 106.08(12) 9 9 ?
Se4 Zn1 Se3 121.41(14) . 9 ?
Se4 Zn1 Se7 122.17(14) . 9 ?
Se4 Zn1 Se8 101.04(13) . 9 ?
Se8 Zn1 Se7 105.82(12) 9 9 ?
Se5 Sn2 Se4 104.22(11) . . ?
Se5 Sn2 Se6 98.25(8) . . ?
Se6 Sn2 Se4 104.76(11) . . ?
Se8 Sn2 Se4 103.28(7) 8 . ?
Se8 Sn2 Se5 122.18(12) 8 . ?
Se8 Sn2 Se6 121.97(11) 8 . ?
Ba2 Se2 Ba3 114.99(8) 3_655 6_655 ?
Sn1 Se2 Ba2 118.67(12) 16_455 3_655 ?
Sn1 Se2 Ba3 118.04(11) 16_455 6_655 ?
Sn1 Se2 Zn2 113.05(12) 16_455 . ?
Zn2 Se2 Ba2 93.31(10) . 3_655 ?
Zn2 Se2 Ba3 91.87(10) . 6_655 ?
Se1 Zn2 Se2 100.29(10) . . ?
Se1 Zn2 Se5 124.22(15) . . ?
Se1 Zn2 Se6 123.99(15) . . ?
Se5 Zn2 Se2 103.30(12) . . ?
Se6 Zn2 Se2 102.12(12) . . ?
Se6 Zn2 Se5 99.17(11) . . ?
Ba1 Se3 Ba3 146.93(11) . 16_455 ?
Sn1 Se3 Ba1 116.11(9) 16_455 . ?
Sn1 Se3 Ba3 88.38(8) 16_455 16_455 ?
Zn1 Se3 Ba1 89.94(11) 9_454 . ?
Zn1 Se3 Ba3 116.60(10) 9_454 16_455 ?
Zn1 Se3 Sn1 81.92(11) 9_454 16_455 ?
Ba3 Se4 Ba2 114.32(8) 3_655 . ?
Zn1 Se4 Ba2 120.39(14) . . ?
Zn1 Se4 Ba3 120.07(14) . 3_655 ?
Zn1 Se4 Sn2 110.52(11) . . ?
Sn2 Se4 Ba2 91.15(9) . . ?
Sn2 Se4 Ba3 90.28(9) . 3_655 ?
Ba3 Se5 Ba2 148.90(11) 6_655 . ?
Sn2 Se5 Ba2 91.29(7) . . ?
Sn2 Se5 Ba3 112.97(11) . 6_655 ?
Zn2 Se5 Ba2 111.49(12) . . ?
Zn2 Se5 Ba3 91.96(8) . 6_655 ?
Zn2 Se5 Sn2 81.27(11) . . ?
Ba3 Se6 Ba2 148.52(11) 3_655 3_655 ?
Sn2 Se6 Ba2 112.98(10) . 3_655 ?
Sn2 Se6 Ba3 90.58(8) . 3_655 ?
Zn2 Se6 Ba2 92.66(8) . 3_655 ?
Zn2 Se6 Ba3 112.10(12) . 3_655 ?
Zn2 Se6 Sn2 81.27(11) . . ?
Ba1 Se7 Ba3 147.31(11) 15_545 . ?
Sn1 Se7 Ba1 88.47(9) 16_455 15_545 ?
Sn1 Se7 Ba3 117.14(9) 16_455 . ?
Zn1 Se7 Ba1 115.34(10) 9_454 15_545 ?
Zn1 Se7 Ba3 89.64(11) 9_454 . ?
Zn1 Se7 Sn1 81.70(11) 9_454 16_455 ?
Ba3 Se8 Ba1 117.40(7) . . ?
Zn1 Se8 Ba1 90.23(11) 9_454 . ?
Zn1 Se8 Ba3 90.57(10) 9_454 . ?
Sn2 Se8 Ba1 117.86(12) 16_454 . ?
Sn2 Se8 Ba3 119.03(13) 16_454 . ?
Sn2 Se8 Zn1 112.75(10) 16_454 9_454 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)

