# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Ba6Sb6O2S13
_database_code_depnum_ccdc_archive 'CCDC 2247687'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba6 O2 S13 Sb6'
_chemical_formula_weight         2003.32

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'
O O 0.0106 0.0060 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.7497(7)
_cell_length_b                   14.2018(8)
_cell_length_c                   11.7822(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.616(5)
_cell_angle_gamma                90
_cell_volume                     1454.32(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8223
_cell_measurement_theta_min      3.0976
_cell_measurement_theta_max      27.5204

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.575
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    14.385
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            9178
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2554
_reflns_number_gt                2449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+8.4235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00283(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2554
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.29892(4) 0.13605(3) 0.09160(3) 0.01745(11) Uani 1 1 d . . . . .
Ba2 Ba 0.59957(4) 0.16259(3) 0.45656(3) 0.01526(11) Uani 1 1 d . . . . .
Ba3 Ba 0.90869(4) 0.36339(3) 0.28593(3) 0.01650(11) Uani 1 1 d . . . . .
Sb1 Sb 0.15729(5) 0.39552(3) -0.03890(4) 0.01421(12) Uani 1 1 d . . . . .
Sb2 Sb 0.80265(5) 0.11340(3) 0.11129(4) 0.02269(13) Uani 1 1 d . . . . .
Sb3 Sb 0.39253(6) 0.38288(4) 0.22091(4) 0.02929(15) Uani 1 1 d . . . . .
O O 0.3381(5) 0.3300(3) 0.0620(4) 0.0150(9) Uani 1 1 d . . . . .
S1 S 1.0000 0.0000 0.0000 0.0365(7) Uani 1 2 d S . P . .
S2 S 0.32675(18) 0.48913(11) -0.14610(14) 0.0163(3) Uani 1 1 d . . . . .
S3 S 0.24401(18) 0.27781(12) 0.32308(14) 0.0181(4) Uani 1 1 d . . . . .
S4 S 0.1412(2) 0.49864(12) 0.12866(15) 0.0217(4) Uani 1 1 d . . . . .
S5 S 0.94041(18) 0.24686(12) 0.04404(14) 0.0179(3) Uani 1 1 d . . . . .
S6 S 0.6129(2) 0.23763(14) 0.20995(15) 0.0267(4) Uani 1 1 d . . . . .
S7 S 0.61504(18) 0.09666(12) -0.05208(15) 0.0200(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O 2.802(4) . ?
Ba1 S6 3.2694(17) . ?
Ba1 S1 3.3299(4) 1_455 ?
Ba1 S3 3.3744(18) 4_565 ?
Ba1 S7 3.4331(18) 3_655 ?
Ba1 S7 3.4508(17) . ?
Ba1 S3 3.4676(18) . ?
Ba1 S5 3.4965(17) 1_455 ?
Ba1 S2 3.5492(17) 4_566 ?
Ba1 Sb3 3.8721(6) . ?
Ba1 Ba2 4.3121(6) 4_565 ?
Ba1 Ba3 4.5804(6) 2_645 ?
Ba2 O 2.728(4) 4_566 ?
Ba2 S6 3.1095(18) . ?
Ba2 S6 3.2947(18) 4_566 ?
Ba2 S5 3.3017(17) 4_566 ?
Ba2 S2 3.3374(16) 4_566 ?
Ba2 S2 3.3377(17) 2_645 ?
Ba2 S7 3.4238(18) 4_566 ?
Ba2 S4 3.4783(18) 2_645 ?
Ba2 Sb3 3.8341(7) 4_566 ?
Ba2 Sb1 3.9633(6) 4_566 ?
Ba2 Sb2 3.9819(6) 4_566 ?
Ba2 Ba1 4.3121(6) 4_566 ?
Ba3 S3 3.1593(16) 1_655 ?
Ba3 S6 3.1870(18) . ?
Ba3 S1 3.2093(4) 2_755 ?
Ba3 S2 3.2501(16) 3_665 ?
Ba3 S5 3.3348(17) . ?
Ba3 S5 3.4033(17) 4_566 ?
Ba3 S7 3.4200(17) 4_566 ?
Ba3 S4 3.4829(18) 1_655 ?
Ba3 Sb2 4.0601(7) 4_566 ?
Ba3 Ba2 4.4825(6) 4_565 ?
Ba3 Ba1 4.5803(6) 2_655 ?
Sb1 O 2.086(4) . ?
Sb1 S2 2.4480(16) . ?
Sb1 S4 2.4750(17) . ?
Sb1 Ba2 3.9633(6) 4_565 ?
Sb2 S7 2.3934(17) . ?
Sb2 S5 2.4277(17) . ?
Sb2 S6 2.769(2) . ?
Sb2 S1 2.7958(5) . ?
Sb2 Ba2 3.9819(6) 4_565 ?
Sb2 Ba3 4.0602(7) 4_565 ?
Sb3 O 2.022(4) . ?
Sb3 S3 2.3928(17) . ?
Sb3 S6 2.837(2) . ?
Sb3 S4 2.8580(19) . ?
Sb3 Ba2 3.8341(7) 4_565 ?
O Ba2 2.728(4) 4_565 ?
S1 Sb2 2.7958(5) 3_755 ?
S1 Ba3 3.2093(4) 4_565 ?
S1 Ba3 3.2093(4) 2_745 ?
S1 Ba1 3.3298(4) 1_655 ?
S1 Ba1 3.3298(4) 3_655 ?
S2 Ba3 3.2501(16) 3_665 ?
S2 Ba2 3.3374(16) 4_565 ?
S2 Ba2 3.3377(17) 2_655 ?
S2 Ba1 3.5492(17) 4_565 ?
S3 Ba3 3.1593(16) 1_455 ?
S3 Ba1 3.3744(18) 4_566 ?
S4 Ba2 3.4783(18) 2_655 ?
S4 Ba3 3.4829(18) 1_455 ?
S5 Ba2 3.3017(17) 4_565 ?
S5 Ba3 3.4034(17) 4_565 ?
S5 Ba1 3.4965(17) 1_655 ?
S6 Ba2 3.2947(18) 4_565 ?
S7 Ba3 3.4200(17) 4_565 ?
S7 Ba2 3.4237(18) 4_565 ?
S7 Ba1 3.4331(18) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Ba1 S6 60.69(9) . . ?
O Ba1 S1 129.26(9) . 1_455 ?
S6 Ba1 S1 169.82(4) . 1_455 ?
O Ba1 S3 62.19(9) . 4_565 ?
S6 Ba1 S3 105.18(4) . 4_565 ?
S1 Ba1 S3 83.39(3) 1_455 4_565 ?
O Ba1 S7 153.82(9) . 3_655 ?
S6 Ba1 S7 107.22(5) . 3_655 ?
S1 Ba1 S7 64.77(3) 1_455 3_655 ?
S3 Ba1 S7 103.39(4) 4_565 3_655 ?
O Ba1 S7 88.96(9) . . ?
S6 Ba1 S7 66.37(4) . . ?
S1 Ba1 S7 113.01(3) 1_455 . ?
S3 Ba1 S7 68.56(4) 4_565 . ?
S7 Ba1 S7 64.96(5) 3_655 . ?
O Ba1 S3 63.71(9) . . ?
S6 Ba1 S3 66.05(4) . . ?
S1 Ba1 S3 114.64(3) 1_455 . ?
S3 Ba1 S3 120.614(19) 4_565 . ?
S7 Ba1 S3 135.89(4) 3_655 . ?
S7 Ba1 S3 132.18(4) . . ?
O Ba1 S5 70.01(9) . 1_455 ?
S6 Ba1 S5 124.33(5) . 1_455 ?
S1 Ba1 S5 63.42(3) 1_455 1_455 ?
S3 Ba1 S5 70.02(4) 4_565 1_455 ?
S7 Ba1 S5 128.19(4) 3_655 1_455 ?
S7 Ba1 S5 138.53(4) . 1_455 ?
S3 Ba1 S5 70.23(4) . 1_455 ?
O Ba1 S2 127.11(9) . 4_566 ?
S6 Ba1 S2 83.09(4) . 4_566 ?
S1 Ba1 S2 87.95(3) 1_455 4_566 ?
S3 Ba1 S2 170.42(4) 4_565 4_566 ?
S7 Ba1 S2 69.01(4) 3_655 4_566 ?
S7 Ba1 S2 111.56(4) . 4_566 ?
S3 Ba1 S2 66.91(4) . 4_566 ?
S5 Ba1 S2 109.59(4) 1_455 4_566 ?
O Ba1 Sb3 30.20(9) . . ?
S6 Ba1 Sb3 45.85(4) . . ?
S1 Ba1 Sb3 140.849(14) 1_455 . ?
S3 Ba1 Sb3 92.38(3) 4_565 . ?
S7 Ba1 Sb3 152.26(3) 3_655 . ?
S7 Ba1 Sb3 101.22(3) . . ?
S3 Ba1 Sb3 37.54(3) . . ?
S5 Ba1 Sb3 78.51(3) 1_455 . ?
S2 Ba1 Sb3 96.93(3) 4_566 . ?
O Ba1 Ba2 38.16(9) . 4_565 ?
S6 Ba1 Ba2 49.19(3) . 4_565 ?
S1 Ba1 Ba2 139.024(13) 1_455 4_565 ?
S3 Ba1 Ba2 55.99(3) 4_565 4_565 ?
S7 Ba1 Ba2 115.83(3) 3_655 4_565 ?
S7 Ba1 Ba2 50.87(3) . 4_565 ?
S3 Ba1 Ba2 92.92(3) . 4_565 ?
S5 Ba1 Ba2 102.51(3) 1_455 4_565 ?
S2 Ba1 Ba2 132.06(3) 4_566 4_565 ?
Sb3 Ba1 Ba2 55.557(11) . 4_565 ?
O Ba1 Ba3 158.24(9) . 2_645 ?
S6 Ba1 Ba3 125.65(3) . 2_645 ?
S1 Ba1 Ba3 44.470(7) 1_455 2_645 ?
S3 Ba1 Ba3 125.67(3) 4_565 2_645 ?
S7 Ba1 Ba3 47.94(3) 3_655 2_645 ?
S7 Ba1 Ba3 112.76(3) . 2_645 ?
S3 Ba1 Ba3 98.46(3) . 2_645 ?
S5 Ba1 Ba3 92.86(3) 1_455 2_645 ?
S2 Ba1 Ba3 44.94(3) 4_566 2_645 ?
Sb3 Ba1 Ba3 135.642(14) . 2_645 ?
Ba2 Ba1 Ba3 163.301(12) 4_565 2_645 ?
O Ba2 S6 122.41(10) 4_566 . ?
O Ba2 S6 60.96(9) 4_566 4_566 ?
S6 Ba2 S6 134.276(15) . 4_566 ?
O Ba2 S5 128.12(9) 4_566 4_566 ?
S6 Ba2 S5 91.64(4) . 4_566 ?
S6 Ba2 S5 67.25(4) 4_566 4_566 ?
O Ba2 S2 65.66(9) 4_566 4_566 ?
S6 Ba2 S2 89.13(4) . 4_566 ?
S6 Ba2 S2 123.72(5) 4_566 4_566 ?
S5 Ba2 S2 161.30(4) 4_566 4_566 ?
O Ba2 S2 80.28(9) 4_566 2_645 ?
S6 Ba2 S2 148.54(5) . 2_645 ?
S6 Ba2 S2 74.17(4) 4_566 2_645 ?
S5 Ba2 S2 88.90(4) 4_566 2_645 ?
S2 Ba2 S2 80.85(4) 4_566 2_645 ?
O Ba2 S7 90.75(10) 4_566 4_566 ?
S6 Ba2 S7 67.92(5) . 4_566 ?
S6 Ba2 S7 66.42(4) 4_566 4_566 ?
S5 Ba2 S7 65.35(4) 4_566 4_566 ?
S2 Ba2 S7 131.53(4) 4_566 4_566 ?
S2 Ba2 S7 138.74(4) 2_645 4_566 ?
O Ba2 S4 140.01(10) 4_566 2_645 ?
S6 Ba2 S4 82.18(5) . 2_645 ?
S6 Ba2 S4 126.40(4) 4_566 2_645 ?
S5 Ba2 S4 75.84(4) 4_566 2_645 ?
S2 Ba2 S4 85.76(4) 4_566 2_645 ?
S2 Ba2 S4 67.48(4) 2_645 2_645 ?
S7 Ba2 S4 129.10(4) 4_566 2_645 ?
O Ba2 Sb3 30.35(9) 4_566 4_566 ?
S6 Ba2 Sb3 152.73(4) . 4_566 ?
S6 Ba2 Sb3 46.13(4) 4_566 4_566 ?
S5 Ba2 Sb3 107.84(3) 4_566 4_566 ?
S2 Ba2 Sb3 78.49(3) 4_566 4_566 ?
S2 Ba2 Sb3 53.49(3) 2_645 4_566 ?
S7 Ba2 Sb3 102.49(3) 4_566 4_566 ?
S4 Ba2 Sb3 120.43(3) 2_645 4_566 ?
O Ba2 Sb1 29.62(9) 4_566 4_566 ?
S6 Ba2 Sb1 103.04(4) . 4_566 ?
S6 Ba2 Sb1 90.57(4) 4_566 4_566 ?
S5 Ba2 Sb1 157.69(3) 4_566 4_566 ?
S2 Ba2 Sb1 37.97(3) 4_566 4_566 ?
S2 Ba2 Sb1 87.18(3) 2_645 4_566 ?
S7 Ba2 Sb1 104.50(3) 4_566 4_566 ?
S4 Ba2 Sb1 122.32(3) 2_645 4_566 ?
Sb3 Ba2 Sb1 53.164(12) 4_566 4_566 ?
O Ba2 Sb2 96.54(9) 4_566 4_566 ?
S6 Ba2 Sb2 95.24(4) . 4_566 ?
S6 Ba2 Sb2 43.46(4) 4_566 4_566 ?
S5 Ba2 Sb2 37.49(3) 4_566 4_566 ?
S2 Ba2 Sb2 160.83(3) 4_566 4_566 ?
S2 Ba2 Sb2 103.99(3) 2_645 4_566 ?
S7 Ba2 Sb2 36.74(3) 4_566 4_566 ?
S4 Ba2 Sb2 113.30(3) 2_645 4_566 ?
Sb3 Ba2 Sb2 89.445(14) 4_566 4_566 ?
Sb1 Ba2 Sb2 123.032(14) 4_566 4_566 ?
O Ba2 Ba1 39.39(9) 4_566 4_566 ?
S6 Ba2 Ba1 101.98(4) . 4_566 ?
S6 Ba2 Ba1 48.68(3) 4_566 4_566 ?
S5 Ba2 Ba1 101.19(3) 4_566 4_566 ?
S2 Ba2 Ba1 96.93(3) 4_566 4_566 ?
S2 Ba2 Ba1 108.76(3) 2_645 4_566 ?
S7 Ba2 Ba1 51.43(3) 4_566 4_566 ?
S4 Ba2 Ba1 175.04(3) 2_645 4_566 ?
Sb3 Ba2 Ba1 56.395(11) 4_566 4_566 ?
Sb1 Ba2 Ba1 59.668(10) 4_566 4_566 ?
Sb2 Ba2 Ba1 63.911(11) 4_566 4_566 ?
S3 Ba3 S6 122.31(5) 1_655 . ?
S3 Ba3 S1 88.89(3) 1_655 2_755 ?
S6 Ba3 S1 132.85(4) . 2_755 ?
S3 Ba3 S2 147.40(4) 1_655 3_665 ?
S6 Ba3 S2 76.82(5) . 3_665 ?
S1 Ba3 S2 95.43(3) 2_755 3_665 ?
S3 Ba3 S5 76.12(4) 1_655 . ?
S6 Ba3 S5 68.08(4) . . ?
S1 Ba3 S5 159.06(3) 2_755 . ?
S2 Ba3 S5 89.82(4) 3_665 . ?
S3 Ba3 S5 73.76(4) 1_655 4_566 ?
S6 Ba3 S5 88.46(4) . 4_566 ?
S1 Ba3 S5 65.71(3) 2_755 4_566 ?
S2 Ba3 S5 136.98(4) 3_665 4_566 ?
S5 Ba3 S5 121.944(15) . 4_566 ?
S3 Ba3 S7 137.05(4) 1_655 4_566 ?
S6 Ba3 S7 67.15(5) . 4_566 ?
S1 Ba3 S7 66.18(3) 2_755 4_566 ?
S2 Ba3 S7 72.72(4) 3_665 4_566 ?
S5 Ba3 S7 134.52(4) . 4_566 ?
S5 Ba3 S7 64.33(4) 4_566 4_566 ?
S3 Ba3 S4 72.29(4) 1_655 1_655 ?
S6 Ba3 S4 131.68(4) . 1_655 ?
S1 Ba3 S4 88.68(3) 2_755 1_655 ?
S2 Ba3 S4 75.52(4) 3_665 1_655 ?
S5 Ba3 S4 73.01(4) . 1_655 ?
S5 Ba3 S4 137.44(4) 4_566 1_655 ?
S7 Ba3 S4 136.71(4) 4_566 1_655 ?
S3 Ba3 Sb2 102.12(3) 1_655 4_566 ?
S6 Ba3 Sb2 92.53(3) . 4_566 ?
S1 Ba3 Sb2 43.295(9) 2_755 4_566 ?
S2 Ba3 Sb2 103.05(3) 3_665 4_566 ?
S5 Ba3 Sb2 153.87(3) . 4_566 ?
S5 Ba3 Sb2 36.64(3) 4_566 4_566 ?
S7 Ba3 Sb2 36.05(3) 4_566 4_566 ?
S4 Ba3 Sb2 131.96(3) 1_655 4_566 ?
S3 Ba3 Ba2 123.12(3) 1_655 4_565 ?
S6 Ba3 Ba2 47.25(3) . 4_565 ?
S1 Ba3 Ba2 143.219(12) 2_755 4_565 ?
S2 Ba3 Ba2 47.95(3) 3_665 4_565 ?
S5 Ba3 Ba2 47.20(3) . 4_565 ?
S5 Ba3 Ba2 135.62(3) 4_566 4_565 ?
S7 Ba3 Ba2 94.57(3) 4_566 4_565 ?
S4 Ba3 Ba2 85.18(3) 1_655 4_565 ?
Sb2 Ba3 Ba2 130.044(13) 4_566 4_565 ?
S3 Ba3 Ba2 106.69(3) 1_655 . ?
S6 Ba3 Ba2 43.00(3) . . ?
S1 Ba3 Ba2 97.952(11) 2_755 . ?
S2 Ba3 Ba2 104.67(3) 3_665 . ?
S5 Ba3 Ba2 100.29(3) . . ?
S5 Ba3 Ba2 46.28(3) 4_566 . ?
S7 Ba3 Ba2 48.32(3) 4_566 . ?
S4 Ba3 Ba2 173.29(3) 1_655 . ?
Sb2 Ba3 Ba2 54.699(10) 4_566 . ?
Ba2 Ba3 Ba2 90.047(10) 4_565 . ?
S3 Ba3 Ba1 132.63(3) 1_655 2_655 ?
S6 Ba3 Ba1 102.92(4) . 2_655 ?
S1 Ba3 Ba1 46.623(8) 2_755 2_655 ?
S2 Ba3 Ba1 50.48(3) 3_665 2_655 ?
S5 Ba3 Ba1 139.81(3) . 2_655 ?
S5 Ba3 Ba1 95.85(3) 4_566 2_655 ?
S7 Ba3 Ba1 48.18(3) 4_566 2_655 ?
S4 Ba3 Ba1 88.77(3) 1_655 2_655 ?
Sb2 Ba3 Ba1 59.460(10) 4_566 2_655 ?
Ba2 Ba3 Ba1 96.933(10) 4_565 2_655 ?
Ba2 Ba3 Ba1 96.491(11) . 2_655 ?
O Sb1 S2 94.11(12) . . ?
O Sb1 S4 85.31(13) . . ?
S2 Sb1 S4 100.59(6) . . ?
O Sb1 Ba2 40.27(12) . 4_565 ?
S2 Sb1 Ba2 57.02(4) . 4_565 ?
S4 Sb1 Ba2 106.22(4) . 4_565 ?
S7 Sb2 S5 97.78(6) . . ?
S7 Sb2 S6 90.69(6) . . ?
S5 Sb2 S6 89.07(5) . . ?
S7 Sb2 S1 88.23(4) . . ?
S5 Sb2 S1 86.56(4) . . ?
S6 Sb2 S1 175.31(4) . . ?
S7 Sb2 Ba2 58.84(4) . 4_565 ?
S5 Sb2 Ba2 55.87(4) . 4_565 ?
S6 Sb2 Ba2 54.94(4) . 4_565 ?
S1 Sb2 Ba2 120.838(16) . 4_565 ?
S7 Sb2 Ba3 57.24(4) . 4_565 ?
S5 Sb2 Ba3 56.80(4) . 4_565 ?
S6 Sb2 Ba3 123.92(4) . 4_565 ?
S1 Sb2 Ba3 51.921(10) . 4_565 ?
Ba2 Sb2 Ba3 68.980(11) 4_565 4_565 ?
O Sb3 S3 98.65(13) . . ?
O Sb3 S6 77.08(13) . . ?
S3 Sb3 S6 88.89(6) . . ?
O Sb3 S4 76.87(13) . . ?
S3 Sb3 S4 96.39(5) . . ?
S6 Sb3 S4 153.92(5) . . ?
O Sb3 Ba2 42.97(12) . 4_565 ?
S3 Sb3 Ba2 129.68(5) . 4_565 ?
S6 Sb3 Ba2 56.86(4) . 4_565 ?
S4 Sb3 Ba2 101.70(4) . 4_565 ?
O Sb3 Ba1 44.19(12) . . ?
S3 Sb3 Ba1 62.02(4) . . ?
S6 Sb3 Ba1 55.79(4) . . ?
S4 Sb3 Ba1 104.62(4) . . ?
Ba2 Sb3 Ba1 68.049(12) 4_565 . ?
Sb3 O Sb1 116.4(2) . . ?
Sb3 O Ba2 106.68(17) . 4_565 ?
Sb1 O Ba2 110.11(17) . 4_565 ?
Sb3 O Ba1 105.62(16) . . ?
Sb1 O Ba1 114.44(17) . . ?
Ba2 O Ba1 102.45(14) 4_565 . ?
Sb2 S1 Sb2 180.0 . 3_755 ?
Sb2 S1 Ba3 84.785(12) . 4_565 ?
Sb2 S1 Ba3 95.215(12) 3_755 4_565 ?
Sb2 S1 Ba3 95.215(12) . 2_745 ?
Sb2 S1 Ba3 84.785(12) 3_755 2_745 ?
Ba3 S1 Ba3 180.000(19) 4_565 2_745 ?
Sb2 S1 Ba1 91.046(12) . 1_655 ?
Sb2 S1 Ba1 88.954(12) 3_755 1_655 ?
Ba3 S1 Ba1 91.094(11) 4_565 1_655 ?
Ba3 S1 Ba1 88.906(11) 2_745 1_655 ?
Sb2 S1 Ba1 88.954(12) . 3_655 ?
Sb2 S1 Ba1 91.046(12) 3_755 3_655 ?
Ba3 S1 Ba1 88.906(11) 4_565 3_655 ?
Ba3 S1 Ba1 91.094(11) 2_745 3_655 ?
Ba1 S1 Ba1 180.000(17) 1_655 3_655 ?
Sb1 S2 Ba3 103.02(5) . 3_665 ?
Sb1 S2 Ba2 85.00(5) . 4_565 ?
Ba3 S2 Ba2 170.03(6) 3_665 4_565 ?
Sb1 S2 Ba2 97.89(5) . 2_655 ?
Ba3 S2 Ba2 85.74(4) 3_665 2_655 ?
Ba2 S2 Ba2 99.15(4) 4_565 2_655 ?
Sb1 S2 Ba1 101.09(5) . 4_565 ?
Ba3 S2 Ba1 84.58(4) 3_665 4_565 ?
Ba2 S2 Ba1 88.09(4) 4_565 4_565 ?
Ba2 S2 Ba1 160.20(5) 2_655 4_565 ?
Sb3 S3 Ba3 103.88(6) . 1_455 ?
Sb3 S3 Ba1 102.63(6) . 4_566 ?
Ba3 S3 Ba1 91.15(4) 1_455 4_566 ?
Sb3 S3 Ba1 80.44(5) . . ?
Ba3 S3 Ba1 108.97(5) 1_455 . ?
Ba1 S3 Ba1 158.47(5) 4_566 . ?
Sb1 S4 Sb3 81.44(5) . . ?
Sb1 S4 Ba2 93.84(5) . 2_655 ?
Sb3 S4 Ba2 89.78(5) . 2_655 ?
Sb1 S4 Ba3 100.86(5) . 1_455 ?
Sb3 S4 Ba3 87.22(5) . 1_455 ?
Ba2 S4 Ba3 164.37(6) 2_655 1_455 ?
Sb2 S5 Ba2 86.64(5) . 4_565 ?
Sb2 S5 Ba3 90.87(5) . . ?
Ba2 S5 Ba3 84.97(4) 4_565 . ?
Sb2 S5 Ba3 86.56(5) . 4_565 ?
Ba2 S5 Ba3 85.55(4) 4_565 4_565 ?
Ba3 S5 Ba3 170.32(5) . 4_565 ?
Sb2 S5 Ba1 93.80(5) . 1_655 ?
Ba2 S5 Ba1 170.65(6) 4_565 1_655 ?
Ba3 S5 Ba1 104.35(4) . 1_655 ?
Ba3 S5 Ba1 85.15(4) 4_565 1_655 ?
Sb2 S6 Sb3 157.84(7) . . ?
Sb2 S6 Ba2 105.23(6) . . ?
Sb3 S6 Ba2 96.20(5) . . ?
Sb2 S6 Ba3 88.17(5) . . ?
Sb3 S6 Ba3 96.54(6) . . ?
Ba2 S6 Ba3 92.65(5) . . ?
Sb2 S6 Ba1 93.14(5) . . ?
Sb3 S6 Ba1 78.36(5) . . ?
Ba2 S6 Ba1 97.31(5) . . ?
Ba3 S6 Ba1 169.23(7) . . ?
Sb2 S6 Ba2 81.60(5) . 4_565 ?
Sb3 S6 Ba2 77.01(5) . 4_565 ?
Ba2 S6 Ba2 173.17(7) . 4_565 ?
Ba3 S6 Ba2 87.49(4) . 4_565 ?
Ba1 S6 Ba2 82.13(4) . 4_565 ?
Sb2 S7 Ba3 86.71(5) . 4_565 ?
Sb2 S7 Ba2 84.42(5) . 4_565 ?
Ba3 S7 Ba2 83.44(4) 4_565 4_565 ?
Sb2 S7 Ba1 93.66(5) . 3_655 ?
Ba3 S7 Ba1 83.88(4) 4_565 3_655 ?
Ba2 S7 Ba1 167.26(6) 4_565 3_655 ?
Sb2 S7 Ba1 95.95(5) . . ?
Ba3 S7 Ba1 160.57(6) 4_565 . ?
Ba2 S7 Ba1 77.69(4) 4_565 . ?
Ba1 S7 Ba1 115.04(5) 3_655 . ?


_refine_diff_density_max         1.232
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.180

