# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_4_a
_database_code_depnum_ccdc_archive 'CCDC 2201923'
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2022-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba4 Cl Ge3 K S10'
_chemical_formula_weight         1162.28

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

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

_cell_length_a                   9.9227(6)
_cell_length_b                   9.9227(6)
_cell_length_c                   12.2056(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1040.76(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    822
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      24.81

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.709
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.027
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2659
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         24.240
_diffrn_reflns_theta_full        24.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.819
_reflns_number_total             926
_reflns_number_gt                784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_max     0.621
_reflns_Friedel_fraction_full    0.621

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0762P)²+9.8088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         926
_refine_ls_number_parameters     58
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 1.4534(3) 0.3361(3) 0.49215(19) 0.0189(7) Uani 1 1 d . . . . .
S1 S 1.6692(8) 0.5474(8) 0.4292(5) 0.0233(16) Uani 1 1 d . . . . .
S2 S 0.333333 -0.333333 0.5927(9) 0.025(3) Uani 1 3 d S T P . .
S3 S 1.2617(9) 0.3295(9) 0.4010(6) 0.0280(18) Uani 1 1 d . . . . .
S4 S 1.4268(8) 0.3404(9) 0.6666(6) 0.0304(18) Uani 1 1 d . . . . .
K1 K 1.000000 0.000000 0.3996(17) 0.063(4) Uani 1 3 d S T P . .
Ba1 Ba 0.333333 -0.333333 0.3357(2) 0.0192(7) Uani 1 3 d S T P . .
Cl1 Cl 1.000000 0.000000 0.6483(13) 0.031(3) Uani 1 3 d S T P . .
Ba2 Ba 0.6599(2) -0.2561(2) 0.6556(2) 0.0436(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 S4 2.149(8) . ?
Ge1 S3 2.176(7) . ?
Ge1 S1 2.254(8) . ?
Ge1 S1 2.257(7) 2_745 ?
S1 Ba2 3.410(7) 1_665 ?
S2 Ba2 3.032(4) 2_545 ?
S2 Ba2 3.032(4) . ?
S2 Ba2 3.032(4) 3_655 ?
S2 Ba1 3.137(11) . ?
S3 K1 2.991(8) . ?
S3 Ba1 3.155(8) 1_665 ?
S3 Ba2 3.266(8) 4_754 ?
S3 Ba2 3.601(8) 3_765 ?
S4 Ba1 3.178(7) 4_755 ?
S4 Ba2 3.403(7) 3_765 ?
S4 Ba2 3.483(8) 1_665 ?
S4 Ba2 3.673(8) 2_645 ?
K1 Cl1 3.03(3) . ?
K1 Cl1 3.07(3) 4_754 ?
K1 Ba2 4.259(15) 6_544 ?
K1 Ba2 4.259(15) 5_664 ?
K1 Ba2 4.259(15) 4_754 ?
K1 Ba2 4.363(15) . ?
K1 Ba2 4.363(15) 3_765 ?
K1 Ba2 4.363(15) 2_645 ?
Ba1 Ba2 4.659(2) 6_444 ?
Ba1 Ba2 4.659(2) 5_664 ?
Ba1 Ba2 4.659(2) 4_644 ?
Cl1 Ba2 3.046(2) . ?
Cl1 Ba2 3.046(2) 3_765 ?
Cl1 Ba2 3.046(2) 2_645 ?

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
S4 Ge1 S3 113.1(3) . . ?
S4 Ge1 S1 112.8(3) . . ?
S3 Ge1 S1 105.2(3) . . ?
S4 Ge1 S1 114.4(3) . 2_745 ?
S3 Ge1 S1 101.9(3) . 2_745 ?
S1 Ge1 S1 108.3(4) . 2_745 ?
Ge1 S1 Ge1 109.7(3) . 3_875 ?
Ge1 S1 Ba2 88.3(2) . 1_665 ?
Ge1 S1 Ba2 91.1(2) 3_875 1_665 ?
Ba2 S2 Ba2 113.82(17) 2_545 . ?
Ba2 S2 Ba2 113.82(17) 2_545 3_655 ?
Ba2 S2 Ba2 113.82(17) . 3_655 ?
Ba2 S2 Ba1 104.7(2) 2_545 . ?
Ba2 S2 Ba1 104.7(2) . . ?
Ba2 S2 Ba1 104.7(2) 3_655 . ?
Ge1 S3 K1 107.7(4) . . ?
Ge1 S3 Ba1 111.6(3) . 1_665 ?
K1 S3 Ba1 140.4(3) . 1_665 ?
Ge1 S3 Ba2 100.0(3) . 4_754 ?
K1 S3 Ba2 85.7(4) . 4_754 ?
Ba1 S3 Ba2 93.0(2) 1_665 4_754 ?
Ge1 S3 Ba2 89.5(2) . 3_765 ?
K1 S3 Ba2 82.3(4) . 3_765 ?
Ba1 S3 Ba2 92.4(2) 1_665 3_765 ?
Ba2 S3 Ba2 166.5(3) 4_754 3_765 ?
Ge1 S4 Ba1 122.8(3) . 4_755 ?
Ge1 S4 Ba2 95.4(2) . 3_765 ?
Ba1 S4 Ba2 141.7(3) 4_755 3_765 ?
Ge1 S4 Ba2 88.1(2) . 1_665 ?
Ba1 S4 Ba2 88.62(18) 4_755 1_665 ?
Ba2 S4 Ba2 95.1(2) 3_765 1_665 ?
Ge1 S4 Ba2 86.1(3) . 2_645 ?
Ba1 S4 Ba2 85.37(18) 4_755 2_645 ?
Ba2 S4 Ba2 96.31(18) 3_765 2_645 ?
Ba2 S4 Ba2 167.6(2) 1_665 2_645 ?
S3 K1 S3 119.997(9) . 2_645 ?
S3 K1 S3 119.996(9) . 3_765 ?
S3 K1 S3 119.997(9) 2_645 3_765 ?
S3 K1 Cl1 89.7(4) . . ?
S3 K1 Cl1 89.7(4) 2_645 . ?
S3 K1 Cl1 89.7(4) 3_765 . ?
S3 K1 Cl1 90.3(4) . 4_754 ?
S3 K1 Cl1 90.3(4) 2_645 4_754 ?
S3 K1 Cl1 90.3(4) 3_765 4_754 ?
Cl1 K1 Cl1 180.0 . 4_754 ?
S3 K1 Ba2 126.1(5) . 6_544 ?
S3 K1 Ba2 93.8(3) 2_645 6_544 ?
S3 K1 Ba2 49.9(3) 3_765 6_544 ?
Cl1 K1 Ba2 134.4(2) . 6_544 ?
Cl1 K1 Ba2 45.6(2) 4_754 6_544 ?
S3 K1 Ba2 93.8(3) . 5_664 ?
S3 K1 Ba2 49.9(3) 2_645 5_664 ?
S3 K1 Ba2 126.1(5) 3_765 5_664 ?
Cl1 K1 Ba2 134.4(2) . 5_664 ?
Cl1 K1 Ba2 45.6(2) 4_754 5_664 ?
Ba2 K1 Ba2 76.5(3) 6_544 5_664 ?
S3 K1 Ba2 49.9(3) . 4_754 ?
S3 K1 Ba2 126.1(5) 2_645 4_754 ?
S3 K1 Ba2 93.8(3) 3_765 4_754 ?
Cl1 K1 Ba2 134.4(2) . 4_754 ?
Cl1 K1 Ba2 45.6(2) 4_754 4_754 ?
Ba2 K1 Ba2 76.5(3) 6_544 4_754 ?
Ba2 K1 Ba2 76.5(3) 5_664 4_754 ?
S3 K1 Ba2 129.0(6) . . ?
S3 K1 Ba2 54.9(3) 2_645 . ?
S3 K1 Ba2 86.2(3) 3_765 . ?
Cl1 K1 Ba2 44.26(19) . . ?
Cl1 K1 Ba2 135.74(19) 4_754 . ?
Ba2 K1 Ba2 104.56(3) 6_544 . ?
Ba2 K1 Ba2 104.55(3) 5_664 . ?
Ba2 K1 Ba2 178.6(4) 4_754 . ?
S3 K1 Ba2 54.9(3) . 3_765 ?
S3 K1 Ba2 86.2(3) 2_645 3_765 ?
S3 K1 Ba2 129.0(6) 3_765 3_765 ?
Cl1 K1 Ba2 44.26(19) . 3_765 ?
Cl1 K1 Ba2 135.74(19) 4_754 3_765 ?
Ba2 K1 Ba2 178.6(4) 6_544 3_765 ?
Ba2 K1 Ba2 104.56(3) 5_664 3_765 ?
Ba2 K1 Ba2 104.56(3) 4_754 3_765 ?
Ba2 K1 Ba2 74.4(3) . 3_765 ?
S3 K1 Ba2 86.2(3) . 2_645 ?
S3 K1 Ba2 129.0(6) 2_645 2_645 ?
S3 K1 Ba2 54.9(3) 3_765 2_645 ?
Cl1 K1 Ba2 44.26(19) . 2_645 ?
Cl1 K1 Ba2 135.74(19) 4_754 2_645 ?
Ba2 K1 Ba2 104.56(3) 6_544 2_645 ?
Ba2 K1 Ba2 178.6(4) 5_664 2_645 ?
Ba2 K1 Ba2 104.56(3) 4_754 2_645 ?
Ba2 K1 Ba2 74.4(3) . 2_645 ?
Ba2 K1 Ba2 74.4(3) 3_765 2_645 ?
S2 Ba1 S3 75.37(15) . 3_665 ?
S2 Ba1 S3 75.37(15) . 2_645 ?
S3 Ba1 S3 113.85(12) 3_665 2_645 ?
S2 Ba1 S3 75.37(15) . 1_445 ?
S3 Ba1 S3 113.85(12) 3_665 1_445 ?
S3 Ba1 S3 113.85(12) 2_645 1_445 ?
S2 Ba1 S4 130.51(14) . 6_434 ?
S3 Ba1 S4 85.1(2) 3_665 6_434 ?
S3 Ba1 S4 152.6(2) 2_645 6_434 ?
S3 Ba1 S4 71.90(19) 1_445 6_434 ?
S2 Ba1 S4 130.51(14) . 5_564 ?
S3 Ba1 S4 71.90(19) 3_665 5_564 ?
S3 Ba1 S4 85.1(2) 2_645 5_564 ?
S3 Ba1 S4 152.6(2) 1_445 5_564 ?
S4 Ba1 S4 82.4(2) 6_434 5_564 ?
S2 Ba1 S4 130.51(14) . 4_754 ?
S3 Ba1 S4 152.6(2) 3_665 4_754 ?
S3 Ba1 S4 71.90(19) 2_645 4_754 ?
S3 Ba1 S4 85.1(2) 1_445 4_754 ?
S4 Ba1 S4 82.4(2) 6_434 4_754 ?
S4 Ba1 S4 82.4(2) 5_564 4_754 ?
S2 Ba1 Ba2 118.15(4) . 6_444 ?
S3 Ba1 Ba2 44.44(15) 3_665 6_444 ?
S3 Ba1 Ba2 134.02(15) 2_645 6_444 ?
S3 Ba1 Ba2 112.12(13) 1_445 6_444 ?
S4 Ba1 Ba2 48.38(14) 6_434 6_444 ?
S4 Ba1 Ba2 51.79(14) 5_564 6_444 ?
S4 Ba1 Ba2 111.31(16) 4_754 6_444 ?
S2 Ba1 Ba2 118.15(4) . 5_664 ?
S3 Ba1 Ba2 112.12(13) 3_665 5_664 ?
S3 Ba1 Ba2 44.44(15) 2_645 5_664 ?
S3 Ba1 Ba2 134.02(15) 1_445 5_664 ?
S4 Ba1 Ba2 111.31(16) 6_434 5_664 ?
S4 Ba1 Ba2 48.38(14) 5_564 5_664 ?
S4 Ba1 Ba2 51.79(14) 4_754 5_664 ?
Ba2 Ba1 Ba2 99.56(5) 6_444 5_664 ?
S2 Ba1 Ba2 118.15(4) . 4_644 ?
S3 Ba1 Ba2 134.02(15) 3_665 4_644 ?
S3 Ba1 Ba2 112.12(13) 2_645 4_644 ?
S3 Ba1 Ba2 44.44(15) 1_445 4_644 ?
S4 Ba1 Ba2 51.79(14) 6_434 4_644 ?
S4 Ba1 Ba2 111.31(16) 5_564 4_644 ?
S4 Ba1 Ba2 48.38(14) 4_754 4_644 ?
Ba2 Ba1 Ba2 99.56(5) 6_444 4_644 ?
Ba2 Ba1 Ba2 99.56(5) 5_664 4_644 ?
K1 Cl1 Ba2 91.7(3) . . ?
K1 Cl1 Ba2 91.7(3) . 3_765 ?
Ba2 Cl1 Ba2 119.91(3) . 3_765 ?
K1 Cl1 Ba2 91.7(3) . 2_645 ?
Ba2 Cl1 Ba2 119.91(3) . 2_645 ?
Ba2 Cl1 Ba2 119.91(3) 3_765 2_645 ?
K1 Cl1 K1 180.0 . 4_755 ?
Ba2 Cl1 K1 88.3(3) . 4_755 ?
Ba2 Cl1 K1 88.3(3) 3_765 4_755 ?
Ba2 Cl1 K1 88.3(3) 2_645 4_755 ?
S2 Ba2 Cl1 143.27(17) . . ?
S2 Ba2 S3 121.3(2) . 4_755 ?
Cl1 Ba2 S3 85.7(3) . 4_755 ?
S2 Ba2 S4 74.20(14) . 2_645 ?
Cl1 Ba2 S4 73.84(14) . 2_645 ?
S3 Ba2 S4 107.81(19) 4_755 2_645 ?
S2 Ba2 S1 88.9(2) . 1_445 ?
Cl1 Ba2 S1 96.8(3) . 1_445 ?
S3 Ba2 S1 122.55(18) 4_755 1_445 ?
S4 Ba2 S1 128.07(19) 2_645 1_445 ?
S2 Ba2 S4 73.00(13) . 1_445 ?
Cl1 Ba2 S4 141.45(13) . 1_445 ?
S3 Ba2 S4 78.69(19) 4_755 1_445 ?
S4 Ba2 S4 144.5(2) 2_645 1_445 ?
S1 Ba2 S4 64.30(18) 1_445 1_445 ?
S2 Ba2 S3 70.3(2) . 2_645 ?
Cl1 Ba2 S3 79.0(3) . 2_645 ?
S3 Ba2 S3 163.5(2) 4_755 2_645 ?
S4 Ba2 S3 61.96(18) 2_645 2_645 ?
S1 Ba2 S3 66.11(16) 1_445 2_645 ?
S4 Ba2 S3 117.37(18) 1_445 2_645 ?
S2 Ba2 S4 141.74(14) . 3_765 ?
Cl1 Ba2 S4 69.93(12) . 3_765 ?
S3 Ba2 S4 64.48(18) 4_755 3_765 ?
S4 Ba2 S4 143.35(19) 2_645 3_765 ?
S1 Ba2 S4 62.95(17) 1_445 3_765 ?
S4 Ba2 S4 71.5(2) 1_445 3_765 ?
S3 Ba2 S4 114.95(18) 2_645 3_765 ?
S2 Ba2 K1 139.1(2) . 4_755 ?
Cl1 Ba2 K1 46.1(4) . 4_755 ?
S3 Ba2 K1 44.4(2) 4_755 4_755 ?
S4 Ba2 K1 76.86(14) 2_645 4_755 ?
S1 Ba2 K1 131.92(18) 1_445 4_755 ?
S4 Ba2 K1 122.12(19) 1_445 4_755 ?
S3 Ba2 K1 119.0(2) 2_645 4_755 ?
S4 Ba2 K1 74.24(13) 3_765 4_755 ?
S2 Ba2 K1 112.5(2) . . ?
Cl1 Ba2 K1 44.1(4) . . ?
S3 Ba2 K1 125.8(2) 4_755 . ?
S4 Ba2 K1 80.39(15) 2_645 . ?
S1 Ba2 K1 61.2(2) 1_445 . ?
S4 Ba2 K1 124.94(19) 1_445 . ?
S3 Ba2 K1 42.79(18) 2_645 . ?
S4 Ba2 K1 77.63(13) 3_765 . ?
K1 Ba2 K1 90.11(4) 4_755 . ?
S2 Ba2 Ba1 112.30(10) . 4_645 ?
Cl1 Ba2 Ba1 104.43(15) . 4_645 ?
S3 Ba2 Ba1 42.55(14) 4_755 4_645 ?
S4 Ba2 Ba1 149.59(15) 2_645 4_645 ?
S1 Ba2 Ba1 82.31(12) 1_445 4_645 ?
S4 Ba2 Ba1 43.00(12) 1_445 4_645 ?
S3 Ba2 Ba1 148.38(13) 2_645 4_645 ?
S4 Ba2 Ba1 42.84(12) 3_765 4_645 ?
K1 Ba2 Ba1 80.70(11) 4_755 4_645 ?
K1 Ba2 Ba1 120.14(6) . 4_645 ?

_refine_diff_density_max         1.854
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.290

