# 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. 
# 
#######################################################################

data_Ba3MnGe3S8O2
_database_code_depnum_ccdc_archive 'CCDC 2234468'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-08-23 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            'Ba3 Ge3 Mn O2 S8'
_chemical_formula_weight         973.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8298(7)
_cell_length_b                   11.8254(11)
_cell_length_c                   15.2442(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.548(7)
_cell_angle_gamma                90
_cell_volume                     1591.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8618
_cell_measurement_theta_min      2.2110
_cell_measurement_theta_max      35.8210

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.061
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0700
_exptl_absorpt_coefficient_mu    14.684
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35120
_exptl_absorpt_correction_T_max  1.00000
_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            10738
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2793
_reflns_number_gt                2657
_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)+(0.0461P)²+91.5835P] 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_number_reflns         2793
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.62426(9) 0.46074(7) 0.24496(5) 0.0159(2) Uani 1 1 d . . . . .
Ba2 Ba 0.59732(9) 0.19119(7) 0.46197(5) 0.0156(2) Uani 1 1 d . . . . .
Ba3 Ba 0.61487(10) 0.18562(7) 0.03132(6) 0.0183(2) Uani 1 1 d . . . . .
Mn Mn 0.3334(3) 0.76541(19) 0.25962(14) 0.0205(5) Uani 1 1 d . . . . .
Ge1 Ge 0.21263(16) 0.04063(11) 0.41546(9) 0.0127(3) Uani 1 1 d . . . . .
Ge2 Ge 0.04136(15) 0.56594(11) 0.24544(9) 0.0110(3) Uani 1 1 d . . . . .
Ge3 Ge 0.31445(16) 0.54838(12) 0.39803(9) 0.0132(3) Uani 1 1 d . . . . .
S1 S 0.7898(4) 0.4275(3) 0.0513(2) 0.0158(7) Uani 1 1 d . . . . .
S2 S 0.7937(4) 0.4239(3) 0.4760(2) 0.0173(7) Uani 1 1 d . . . . .
S3 S 0.4664(4) 0.6533(3) 0.1306(2) 0.0189(7) Uani 1 1 d . . . . .
S4 S 0.3367(4) 0.3636(3) 0.1185(2) 0.0144(7) Uani 1 1 d . . . . .
S5 S 0.5120(4) 0.6572(3) 0.3772(2) 0.0168(7) Uani 1 1 d . . . . .
S6 S 0.6481(4) 0.1835(3) 0.2473(2) 0.0152(7) Uani 1 1 d . . . . .
S7 S 0.3516(4) 0.3683(3) 0.3682(2) 0.0165(7) Uani 1 1 d . . . . .
S8 S 0.9678(4) 0.4007(3) 0.2793(3) 0.0251(8) Uani 1 1 d . . . . .
O1 O 0.3855(11) 0.0832(9) 0.3629(6) 0.018(2) Uani 1 1 d . . . . .
O2 O 0.1998(12) 0.6159(9) 0.3096(6) 0.022(2) 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 S8 3.154(4) . ?
Ba1 S3 3.182(4) . ?
Ba1 S5 3.238(3) . ?
Ba1 S7 3.256(4) . ?
Ba1 S6 3.285(3) . ?
Ba1 S6 3.315(3) 2_655 ?
Ba1 S1 3.330(3) . ?
Ba1 S4 3.375(3) . ?
Ba1 Ge3 3.7583(16) . ?
Ba1 Ge2 3.8873(16) 1_655 ?
Ba1 Ba2 4.6017(12) . ?
Ba1 Ba3 4.6036(12) . ?
Ba2 O1 2.713(9) . ?
Ba2 S5 3.194(3) 3_666 ?
Ba2 S4 3.237(3) 4_666 ?
Ba2 S2 3.258(4) . ?
Ba2 S1 3.281(3) 2_645 ?
Ba2 S6 3.309(3) . ?
Ba2 S7 3.329(3) . ?
Ba2 S1 3.357(4) 4_566 ?
Ba2 Ge2 3.6899(16) 2_545 ?
Ba2 Ge1 3.7098(16) 3_656 ?
Ba2 Ge3 3.8229(16) 3_666 ?
Ba3 S3 3.194(4) 3_665 ?
Ba3 S2 3.201(4) 2_645 ?
Ba3 S2 3.222(4) 4_565 ?
Ba3 S1 3.264(3) . ?
Ba3 S6 3.302(3) . ?
Ba3 S7 3.326(4) 4_665 ?
Ba3 S4 3.506(3) . ?
Ba3 S5 3.582(4) 2_645 ?
Ba3 Ge1 3.7913(16) 4_665 ?
Ba3 Ge3 3.8677(17) 4_665 ?
Ba3 Ba2 4.6340(13) 4_665 ?
Mn O2 2.262(10) . ?
Mn S8 2.452(4) 2_655 ?
Mn S3 2.655(4) . ?
Mn S4 2.667(4) 2 ?
Mn S5 2.698(4) . ?
Mn S7 2.808(4) 2 ?
Ge1 O1 1.802(9) . ?
Ge1 S3 2.179(4) 2_545 ?
Ge1 S4 2.199(4) 2_545 ?
Ge1 S1 2.206(4) 4_566 ?
Ge1 Ba2 3.7098(16) 3_656 ?
Ge1 Ba3 3.7912(16) 4_566 ?
Ge2 O1 1.791(9) 2 ?
Ge2 O2 1.799(10) . ?
Ge2 S8 2.125(4) 1_455 ?
Ge2 S6 2.179(4) 2 ?
Ge2 Ba2 3.6899(16) 2 ?
Ge2 Ba1 3.8873(16) 1_455 ?
Ge3 O2 1.858(10) . ?
Ge3 S2 2.178(4) 3_666 ?
Ge3 S5 2.193(4) . ?
Ge3 S7 2.203(4) . ?
Ge3 Ba2 3.8229(16) 3_666 ?
Ge3 Ba3 3.8678(17) 4_566 ?
S1 Ge1 2.206(4) 4_665 ?
S1 Ba2 3.281(3) 2_655 ?
S1 Ba2 3.357(4) 4_665 ?
S2 Ge3 2.178(4) 3_666 ?
S2 Ba3 3.201(4) 2_655 ?
S2 Ba3 3.222(4) 4_666 ?
S3 Ge1 2.179(4) 2 ?
S3 Ba3 3.194(4) 3_665 ?
S4 Ge1 2.199(4) 2 ?
S4 Mn 2.667(4) 2_545 ?
S4 Ba2 3.237(3) 4_565 ?
S5 Ba2 3.194(3) 3_666 ?
S5 Ba3 3.581(4) 2_655 ?
S6 Ge2 2.179(4) 2_545 ?
S6 Ba1 3.315(3) 2_645 ?
S7 Mn 2.808(4) 2_545 ?
S7 Ba3 3.326(4) 4_566 ?
S8 Ge2 2.125(4) 1_655 ?
S8 Mn 2.452(4) 2_645 ?
O1 Ge2 1.791(9) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Ba1 S3 131.89(10) . . ?
S8 Ba1 S5 110.97(10) . . ?
S3 Ba1 S5 72.08(9) . . ?
S8 Ba1 S7 122.94(10) . . ?
S3 Ba1 S7 103.52(9) . . ?
S5 Ba1 S7 69.47(9) . . ?
S8 Ba1 S6 73.27(9) . . ?
S3 Ba1 S6 138.40(9) . . ?
S5 Ba1 S6 136.84(9) . . ?
S7 Ba1 S6 72.94(8) . . ?
S8 Ba1 S6 65.87(9) . 2_655 ?
S3 Ba1 S6 73.33(9) . 2_655 ?
S5 Ba1 S6 66.21(8) . 2_655 ?
S7 Ba1 S6 134.22(9) . 2_655 ?
S6 Ba1 S6 138.93(4) . 2_655 ?
S8 Ba1 S1 72.01(10) . . ?
S3 Ba1 S1 78.02(9) . . ?
S5 Ba1 S1 140.92(9) . . ?
S7 Ba1 S1 143.60(9) . . ?
S6 Ba1 S1 82.13(8) . . ?
S6 Ba1 S1 81.63(8) 2_655 . ?
S8 Ba1 S4 137.33(9) . . ?
S3 Ba1 S4 66.88(8) . . ?
S5 Ba1 S4 111.52(9) . . ?
S7 Ba1 S4 70.06(8) . . ?
S6 Ba1 S4 73.39(8) . . ?
S6 Ba1 S4 138.03(8) 2_655 . ?
S1 Ba1 S4 77.73(8) . . ?
S8 Ba1 Ge3 131.56(8) . . ?
S3 Ba1 Ge3 79.93(7) . . ?
S5 Ba1 Ge3 35.56(7) . . ?
S7 Ba1 Ge3 35.70(6) . . ?
S6 Ba1 Ge3 108.39(6) . . ?
S6 Ba1 Ge3 101.73(6) 2_655 . ?
S1 Ba1 Ge3 155.68(7) . . ?
S4 Ba1 Ge3 84.29(6) . . ?
S8 Ba1 Ge2 33.09(7) . 1_655 ?
S3 Ba1 Ge2 100.49(7) . 1_655 ?
S5 Ba1 Ge2 93.72(7) . 1_655 ?
S7 Ba1 Ge2 144.29(7) . 1_655 ?
S6 Ba1 Ge2 104.99(7) . 1_655 ?
S6 Ba1 Ge2 34.06(6) 2_655 1_655 ?
S1 Ba1 Ge2 67.39(6) . 1_655 ?
S4 Ba1 Ge2 144.84(7) . 1_655 ?
Ge3 Ba1 Ge2 127.29(4) . 1_655 ?
S8 Ba1 Ba2 77.34(7) . . ?
S3 Ba1 Ba2 149.81(7) . . ?
S5 Ba1 Ba2 91.79(6) . . ?
S7 Ba1 Ba2 46.32(6) . . ?
S6 Ba1 Ba2 45.96(6) . . ?
S6 Ba1 Ba2 124.07(6) 2_655 . ?
S1 Ba1 Ba2 125.57(6) . . ?
S4 Ba1 Ba2 97.53(6) . . ?
Ge3 Ba1 Ba2 72.65(3) . . ?
Ge2 Ba1 Ba2 106.01(3) 1_655 . ?
S8 Ba1 Ba3 88.24(8) . . ?
S3 Ba1 Ba3 96.51(7) . . ?
S5 Ba1 Ba3 160.74(7) . . ?
S7 Ba1 Ba3 99.35(6) . . ?
S6 Ba1 Ba3 45.82(6) . . ?
S6 Ba1 Ba3 126.42(6) 2_655 . ?
S1 Ba1 Ba3 45.13(6) . . ?
S4 Ba1 Ba3 49.22(6) . . ?
Ge3 Ba1 Ba3 128.74(3) . . ?
Ge2 Ba1 Ba3 103.78(3) 1_655 . ?
Ba2 Ba1 Ba3 91.05(2) . . ?
O1 Ba2 S5 118.7(2) . 3_666 ?
O1 Ba2 S4 139.3(2) . 4_666 ?
S5 Ba2 S4 75.31(9) 3_666 4_666 ?
O1 Ba2 S2 142.9(2) . . ?
S5 Ba2 S2 68.91(9) 3_666 . ?
S4 Ba2 S2 77.13(9) 4_666 . ?
O1 Ba2 S1 74.1(2) . 2_645 ?
S5 Ba2 S1 132.46(9) 3_666 2_645 ?
S4 Ba2 S1 70.05(8) 4_666 2_645 ?
S2 Ba2 S1 130.16(9) . 2_645 ?
O1 Ba2 S6 62.3(2) . . ?
S5 Ba2 S6 145.03(9) 3_666 . ?
S4 Ba2 S6 129.03(9) 4_666 . ?
S2 Ba2 S6 90.63(9) . . ?
S1 Ba2 S6 82.46(8) 2_645 . ?
O1 Ba2 S7 67.3(2) . . ?
S5 Ba2 S7 77.07(9) 3_666 . ?
S4 Ba2 S7 149.39(9) 4_666 . ?
S2 Ba2 S7 80.86(9) . . ?
S1 Ba2 S7 140.25(9) 2_645 . ?
S6 Ba2 S7 71.72(8) . . ?
O1 Ba2 S1 58.2(2) . 4_566 ?
S5 Ba2 S1 70.83(9) 3_666 4_566 ?
S4 Ba2 S1 98.18(9) 4_666 4_566 ?
S2 Ba2 S1 139.33(9) . 4_566 ?
S1 Ba2 S1 82.82(9) 2_645 4_566 ?
S6 Ba2 S1 120.51(8) . 4_566 ?
S7 Ba2 S1 84.89(9) . 4_566 ?
O1 Ba2 Ge2 27.4(2) . 2_545 ?
S5 Ba2 Ge2 141.52(7) 3_666 2_545 ?
S4 Ba2 Ge2 139.47(7) 4_666 2_545 ?
S2 Ba2 Ge2 124.56(7) . 2_545 ?
S1 Ba2 Ge2 70.37(6) 2_645 2_545 ?
S6 Ba2 Ge2 35.76(6) . 2_545 ?
S7 Ba2 Ge2 71.03(6) . 2_545 ?
S1 Ba2 Ge2 85.22(6) 4_566 2_545 ?
O1 Ba2 Ge1 103.8(2) . 3_656 ?
S5 Ba2 Ge1 99.59(7) 3_666 3_656 ?
S4 Ba2 Ge1 36.10(6) 4_666 3_656 ?
S2 Ba2 Ge1 110.67(7) . 3_656 ?
S1 Ba2 Ge1 36.14(6) 2_645 3_656 ?
S6 Ba2 Ge1 114.40(7) . 3_656 ?
S7 Ba2 Ge1 166.22(7) . 3_656 ?
S1 Ba2 Ge1 81.40(6) 4_566 3_656 ?
Ge2 Ba2 Ge1 106.25(4) 2_545 3_656 ?
O1 Ba2 Ge3 145.7(2) . 3_666 ?
S5 Ba2 Ge3 34.99(7) 3_666 3_666 ?
S4 Ba2 Ge3 67.77(6) 4_666 3_666 ?
S2 Ba2 Ge3 34.67(6) . 3_666 ?
S1 Ba2 Ge3 137.71(7) 2_645 3_666 ?
S6 Ba2 Ge3 123.05(6) . 3_666 ?
S7 Ba2 Ge3 82.03(6) . 3_666 ?
S1 Ba2 Ge3 105.76(6) 4_566 3_666 ?
Ge2 Ba2 Ge3 149.98(4) 2_545 3_666 ?
Ge1 Ba2 Ge3 103.02(4) 3_656 3_666 ?
O1 Ba2 Ba1 88.1(2) . . ?
S5 Ba2 Ba1 100.44(7) 3_666 . ?
S4 Ba2 Ba1 129.08(6) 4_666 . ?
S2 Ba2 Ba1 55.33(6) . . ?
S1 Ba2 Ba1 126.60(6) 2_645 . ?
S6 Ba2 Ba1 45.53(6) . . ?
S7 Ba2 Ba1 45.03(6) . . ?
S1 Ba2 Ba1 128.96(6) 4_566 . ?
Ge2 Ba2 Ba1 71.40(3) 2_545 . ?
Ge1 Ba2 Ba1 147.97(3) 3_656 . ?
Ge3 Ba2 Ba1 80.31(3) 3_666 . ?
S3 Ba3 S2 127.20(9) 3_665 2_645 ?
S3 Ba3 S2 81.19(9) 3_665 4_565 ?
S2 Ba3 S2 79.85(10) 2_645 4_565 ?
S3 Ba3 S1 69.64(9) 3_665 . ?
S2 Ba3 S1 137.01(9) 2_645 . ?
S2 Ba3 S1 142.29(9) 4_565 . ?
S3 Ba3 S6 142.37(9) 3_665 . ?
S2 Ba3 S6 90.43(9) 2_645 . ?
S2 Ba3 S6 109.12(9) 4_565 . ?
S1 Ba3 S6 82.87(8) . . ?
S3 Ba3 S7 71.01(9) 3_665 4_665 ?
S2 Ba3 S7 68.16(8) 2_645 4_665 ?
S2 Ba3 S7 106.56(9) 4_565 4_665 ?
S1 Ba3 S7 86.43(8) . 4_665 ?
S6 Ba3 S7 133.91(9) . 4_665 ?
S3 Ba3 S4 77.39(9) 3_665 . ?
S2 Ba3 S4 140.49(8) 2_645 . ?
S2 Ba3 S4 73.88(8) 4_565 . ?
S1 Ba3 S4 76.77(8) . . ?
S6 Ba3 S4 71.50(8) . . ?
S7 Ba3 S4 147.80(8) 4_665 . ?
S3 Ba3 S5 123.78(9) 3_665 2_645 ?
S2 Ba3 S5 72.04(9) 2_645 2_645 ?
S2 Ba3 S5 150.26(9) 4_565 2_645 ?
S1 Ba3 S5 67.23(8) . 2_645 ?
S6 Ba3 S5 62.51(8) . 2_645 ?
S7 Ba3 S5 71.99(8) 4_665 2_645 ?
S4 Ba3 S5 123.64(8) . 2_645 ?
S3 Ba3 Ge1 35.04(7) 3_665 4_665 ?
S2 Ba3 Ge1 138.66(7) 2_645 4_665 ?
S2 Ba3 Ge1 115.15(7) 4_565 4_665 ?
S1 Ba3 Ge1 35.46(6) . 4_665 ?
S6 Ba3 Ge1 116.89(6) . 4_665 ?
S7 Ba3 Ge1 70.60(6) 4_665 4_665 ?
S4 Ba3 Ge1 80.06(6) . 4_665 ?
S5 Ba3 Ge1 92.80(6) 2_645 4_665 ?
S3 Ba3 Ge3 96.94(7) 3_665 4_665 ?
S2 Ba3 Ge3 34.27(6) 2_645 4_665 ?
S2 Ba3 Ge3 88.81(7) 4_565 4_665 ?
S1 Ba3 Ge3 117.29(7) . 4_665 ?
S6 Ba3 Ge3 118.80(7) . 4_665 ?
S7 Ba3 Ge3 34.63(6) 4_665 4_665 ?
S4 Ba3 Ge3 162.36(6) . 4_665 ?
S5 Ba3 Ge3 73.47(6) 2_645 4_665 ?
Ge1 Ba3 Ge3 105.02(4) 4_665 4_665 ?
S3 Ba3 Ba1 97.33(7) 3_665 . ?
S2 Ba3 Ba1 134.85(7) 2_645 . ?
S2 Ba3 Ba1 118.62(7) 4_565 . ?
S1 Ba3 Ba1 46.31(6) . . ?
S6 Ba3 Ba1 45.51(6) . . ?
S7 Ba3 Ba1 131.10(6) 4_665 . ?
S4 Ba3 Ba1 46.81(6) . . ?
S5 Ba3 Ba1 77.32(6) 2_645 . ?
Ge1 Ba3 Ba1 73.95(3) 4_665 . ?
Ge3 Ba3 Ba1 150.70(3) 4_665 . ?
S3 Ba3 Ba2 80.59(7) 3_665 4_665 ?
S2 Ba3 Ba2 93.64(6) 2_645 4_665 ?
S2 Ba3 Ba2 151.07(7) 4_565 4_665 ?
S1 Ba3 Ba2 46.41(6) . 4_665 ?
S6 Ba3 Ba2 99.01(6) . 4_665 ?
S7 Ba3 Ba2 45.89(6) 4_665 4_665 ?
S4 Ba3 Ba2 123.14(6) . 4_665 ?
S5 Ba3 Ba2 43.45(6) 2_645 4_665 ?
Ge1 Ba3 Ba2 53.94(3) 4_665 4_665 ?
Ge3 Ba3 Ba2 71.37(3) 4_665 4_665 ?
Ba1 Ba3 Ba2 85.92(2) . 4_665 ?
O2 Mn S8 165.6(3) . 2_655 ?
O2 Mn S3 95.5(3) . . ?
S8 Mn S3 79.84(13) 2_655 . ?
O2 Mn S4 78.8(3) . 2 ?
S8 Mn S4 107.10(14) 2_655 2 ?
S3 Mn S4 171.78(14) . 2 ?
O2 Mn S5 73.1(3) . . ?
S8 Mn S5 93.15(14) 2_655 . ?
S3 Mn S5 89.74(12) . . ?
S4 Mn S5 94.18(12) 2 . ?
O2 Mn S7 105.7(3) . 2 ?
S8 Mn S7 87.84(14) 2_655 2 ?
S3 Mn S7 87.76(12) . 2 ?
S4 Mn S7 88.11(12) 2 2 ?
S5 Mn S7 177.11(13) . 2 ?
O1 Ge1 S3 107.5(3) . 2_545 ?
O1 Ge1 S4 109.1(3) . 2_545 ?
S3 Ge1 S4 111.42(14) 2_545 2_545 ?
O1 Ge1 S1 96.6(3) . 4_566 ?
S3 Ge1 S1 114.49(14) 2_545 4_566 ?
S4 Ge1 S1 116.23(14) 2_545 4_566 ?
O1 Ge1 Ba2 92.8(3) . 3_656 ?
S3 Ge1 Ba2 159.65(11) 2_545 3_656 ?
S4 Ge1 Ba2 60.16(9) 2_545 3_656 ?
S1 Ge1 Ba2 61.27(9) 4_566 3_656 ?
O1 Ge1 Ba3 99.6(3) . 4_566 ?
S3 Ge1 Ba3 57.32(10) 2_545 4_566 ?
S4 Ge1 Ba3 151.28(10) 2_545 4_566 ?
S1 Ge1 Ba3 59.10(9) 4_566 4_566 ?
Ba2 Ge1 Ba3 120.02(4) 3_656 4_566 ?
O1 Ge2 O2 100.3(5) 2 . ?
O1 Ge2 S8 116.3(4) 2 1_455 ?
O2 Ge2 S8 114.1(3) . 1_455 ?
O1 Ge2 S6 105.0(3) 2 2 ?
O2 Ge2 S6 110.9(4) . 2 ?
S8 Ge2 S6 109.74(15) 1_455 2 ?
O1 Ge2 Ba2 44.3(3) 2 2 ?
O2 Ge2 Ba2 125.7(3) . 2 ?
S8 Ge2 Ba2 118.54(12) 1_455 2 ?
S6 Ge2 Ba2 62.54(9) 2 2 ?
O1 Ge2 Ba1 112.6(3) 2 1_455 ?
O2 Ge2 Ba1 146.9(3) . 1_455 ?
S8 Ge2 Ba1 54.14(11) 1_455 1_455 ?
S6 Ge2 Ba1 58.43(9) 2 1_455 ?
Ba2 Ge2 Ba1 79.64(3) 2 1_455 ?
O2 Ge3 S2 109.5(4) . 3_666 ?
O2 Ge3 S5 94.1(3) . . ?
S2 Ge3 S5 113.30(14) 3_666 . ?
O2 Ge3 S7 110.3(3) . . ?
S2 Ge3 S7 113.29(14) 3_666 . ?
S5 Ge3 S7 114.65(14) . . ?
O2 Ge3 Ba1 93.6(3) . . ?
S2 Ge3 Ba1 156.50(11) 3_666 . ?
S5 Ge3 Ba1 59.15(10) . . ?
S7 Ge3 Ba1 59.63(10) . . ?
O2 Ge3 Ba2 99.5(3) . 3_666 ?
S2 Ge3 Ba2 58.34(10) 3_666 3_666 ?
S5 Ge3 Ba2 56.64(9) . 3_666 ?
S7 Ge3 Ba2 149.79(10) . 3_666 ?
Ba1 Ge3 Ba2 115.03(4) . 3_666 ?
O2 Ge3 Ba3 116.1(3) . 4_566 ?
S2 Ge3 Ba3 55.85(10) 3_666 4_566 ?
S5 Ge3 Ba3 149.65(11) . 4_566 ?
S7 Ge3 Ba3 59.10(10) . 4_566 ?
Ba1 Ge3 Ba3 117.83(4) . 4_566 ?
Ba2 Ge3 Ba3 111.99(4) 3_666 4_566 ?
Ge1 S1 Ba3 85.44(11) 4_665 . ?
Ge1 S1 Ba2 82.59(10) 4_665 2_655 ?
Ba3 S1 Ba2 166.20(12) . 2_655 ?
Ge1 S1 Ba1 132.67(14) 4_665 . ?
Ba3 S1 Ba1 88.56(8) . . ?
Ba2 S1 Ba1 94.51(9) 2_655 . ?
Ge1 S1 Ba2 86.23(11) 4_665 4_665 ?
Ba3 S1 Ba2 88.83(8) . 4_665 ?
Ba2 S1 Ba2 97.18(9) 2_655 4_665 ?
Ba1 S1 Ba2 140.59(11) . 4_665 ?
Ge3 S2 Ba3 89.88(11) 3_666 2_655 ?
Ge3 S2 Ba3 102.84(13) 3_666 4_666 ?
Ba3 S2 Ba3 100.15(10) 2_655 4_666 ?
Ge3 S2 Ba2 86.99(11) 3_666 . ?
Ba3 S2 Ba2 161.53(13) 2_655 . ?
Ba3 S2 Ba2 98.30(10) 4_666 . ?
Ge1 S3 Mn 102.67(15) 2 . ?
Ge1 S3 Ba1 92.95(12) 2 . ?
Mn S3 Ba1 98.39(11) . . ?
Ge1 S3 Ba3 87.64(11) 2 3_665 ?
Mn S3 Ba3 100.20(12) . 3_665 ?
Ba1 S3 Ba3 160.80(13) . 3_665 ?
Ge1 S4 Mn 117.82(15) 2 2_545 ?
Ge1 S4 Ba2 83.73(10) 2 4_565 ?
Mn S4 Ba2 93.35(11) 2_545 4_565 ?
Ge1 S4 Ba1 87.50(11) 2 . ?
Mn S4 Ba1 100.11(11) 2_545 . ?
Ba2 S4 Ba1 166.25(12) 4_565 . ?
Ge1 S4 Ba3 128.34(13) 2 . ?
Mn S4 Ba3 113.84(11) 2_545 . ?
Ba2 S4 Ba3 93.18(9) 4_565 . ?
Ba1 S4 Ba3 83.96(8) . . ?
Ge3 S5 Mn 85.07(13) . . ?
Ge3 S5 Ba2 88.37(11) . 3_666 ?
Mn S5 Ba2 93.72(11) . 3_666 ?
Ge3 S5 Ba1 85.28(11) . . ?
Mn S5 Ba1 96.16(11) . . ?
Ba2 S5 Ba1 167.75(12) 3_666 . ?
Ge3 S5 Ba3 136.76(14) . 2_655 ?
Mn S5 Ba3 138.06(13) . 2_655 ?
Ba2 S5 Ba3 86.10(8) 3_666 2_655 ?
Ba1 S5 Ba3 91.36(9) . 2_655 ?
Ge2 S6 Ba1 126.03(14) 2_545 . ?
Ge2 S6 Ba3 89.70(11) 2_545 . ?
Ba1 S6 Ba3 88.67(8) . . ?
Ge2 S6 Ba2 81.70(10) 2_545 . ?
Ba1 S6 Ba2 88.51(8) . . ?
Ba3 S6 Ba2 166.96(12) . . ?
Ge2 S6 Ba1 87.51(11) 2_545 2_645 ?
Ba1 S6 Ba1 146.33(11) . 2_645 ?
Ba3 S6 Ba1 95.14(9) . 2_645 ?
Ba2 S6 Ba1 94.26(9) . 2_645 ?
Ge3 S7 Mn 118.40(15) . 2_545 ?
Ge3 S7 Ba1 84.68(11) . . ?
Mn S7 Ba1 100.00(11) 2_545 . ?
Ge3 S7 Ba3 86.27(11) . 4_566 ?
Mn S7 Ba3 94.02(11) 2_545 4_566 ?
Ba1 S7 Ba3 165.71(12) . 4_566 ?
Ge3 S7 Ba2 128.12(14) . . ?
Mn S7 Ba2 113.44(12) 2_545 . ?
Ba1 S7 Ba2 88.65(9) . . ?
Ba3 S7 Ba2 88.27(8) 4_566 . ?
Ge2 S8 Mn 108.65(17) 1_655 2_645 ?
Ge2 S8 Ba1 92.77(13) 1_655 . ?
Mn S8 Ba1 142.76(17) 2_645 . ?
Ge2 O1 Ge1 133.9(5) 2_545 . ?
Ge2 O1 Ba2 108.3(4) 2_545 . ?
Ge1 O1 Ba2 117.8(4) . . ?
Ge2 O2 Ge3 132.0(6) . . ?
Ge2 O2 Mn 118.6(5) . . ?
Ge3 O2 Mn 107.3(5) . . ?

_refine_diff_density_max         2.520
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.294

####################################################################### 
# 
# 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_Ba3CdGe3S8O2
_database_code_depnum_ccdc_archive 'CCDC 2234469'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-08-23 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            'Ba3 Cd Ge3 O2 S8'
_chemical_formula_weight         1030.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8294(10)
_cell_length_b                   11.9334(13)
_cell_length_c                   15.2993(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.839(2)
_cell_angle_gamma                90
_cell_volume                     1611.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8285
_cell_measurement_theta_min      1.3311
_cell_measurement_theta_max      36.1242

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.247
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    15.037
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7097
_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            11336
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2829
_reflns_number_gt                2799
_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)+(0.0288P)²+27.2885P] 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       0.00114(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2829
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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 0.61797(5) 0.46476(4) 0.24267(3) 0.01342(14) Uani 1 1 d . . . . .
Ba2 Ba 0.59849(5) 0.19216(4) 0.46103(3) 0.01309(14) Uani 1 1 d . . . . .
Ba3 Ba 0.61754(5) 0.18371(4) 0.03346(3) 0.01604(14) Uani 1 1 d . . . . .
Cd Cd 0.33572(7) 0.77405(5) 0.26018(4) 0.01996(17) Uani 1 1 d . . . . .
Ge1 Ge 0.21583(9) 0.04279(6) 0.41639(5) 0.00976(18) Uani 1 1 d . . . . .
Ge2 Ge 0.03927(8) 0.56983(6) 0.24598(5) 0.00913(18) Uani 1 1 d . . . . .
Ge3 Ge 0.31322(9) 0.54954(7) 0.39890(5) 0.01086(18) Uani 1 1 d . . . . .
S1 S 0.7937(2) 0.42658(16) 0.05066(12) 0.0139(4) Uani 1 1 d . . . . .
S2 S 0.7955(2) 0.42286(16) 0.47637(13) 0.0151(4) Uani 1 1 d . . . . .
S3 S 0.4657(2) 0.65431(16) 0.12659(12) 0.0149(4) Uani 1 1 d . . . . .
S4 S 0.3383(2) 0.36702(16) 0.11560(12) 0.0127(4) Uani 1 1 d . . . . .
S5 S 0.5126(2) 0.65533(16) 0.37908(12) 0.0141(4) Uani 1 1 d . . . . .
S6 S 0.6478(2) 0.18849(16) 0.24832(12) 0.0124(4) Uani 1 1 d . . . . .
S7 S 0.3536(2) 0.37120(16) 0.37038(12) 0.0132(4) Uani 1 1 d . . . . .
S8 S 0.9578(2) 0.40782(17) 0.28172(15) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.3869(6) 0.0839(5) 0.3616(3) 0.0155(11) Uani 1 1 d . . . . .
O2 O 0.1953(7) 0.6137(5) 0.3125(4) 0.0231(13) 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 S8 3.125(2) . ?
Ba1 S3 3.163(2) . ?
Ba1 S5 3.232(2) . ?
Ba1 S7 3.263(2) . ?
Ba1 S6 3.308(2) . ?
Ba1 S4 3.3311(19) . ?
Ba1 S1 3.3732(19) . ?
Ba1 S6 3.3787(19) 2_655 ?
Ba1 Ge3 3.7635(9) . ?
Ba1 Ba3 4.6361(7) . ?
Ba1 Ba2 4.6679(7) . ?
Ba2 O1 2.719(5) . ?
Ba2 S5 3.214(2) 3_666 ?
Ba2 S4 3.2293(19) 4_666 ?
Ba2 S2 3.263(2) . ?
Ba2 S6 3.2899(19) . ?
Ba2 S1 3.315(2) 2_645 ?
Ba2 S7 3.3280(19) . ?
Ba2 S1 3.352(2) 4_566 ?
Ba2 Ge2 3.6780(9) 2_545 ?
Ba2 Ge1 3.7385(9) 3_656 ?
Ba2 Ge3 3.8280(9) 3_666 ?
Ba2 Ge1 3.8719(9) . ?
Ba3 S3 3.197(2) 3_665 ?
Ba3 S2 3.210(2) 2_645 ?
Ba3 S2 3.224(2) 4_565 ?
Ba3 S6 3.2946(19) . ?
Ba3 S1 3.298(2) . ?
Ba3 S7 3.3394(19) 4_665 ?
Ba3 S5 3.5271(19) 2_645 ?
Ba3 S4 3.5402(19) . ?
Ba3 Ge1 3.8286(9) 4_665 ?
Ba3 Ge3 3.8827(10) 4_665 ?
Ba3 Ba2 4.6468(8) 4_665 ?
Cd O2 2.422(6) . ?
Cd S8 2.514(2) 2_655 ?
Cd S4 2.700(2) 2 ?
Cd S3 2.758(2) . ?
Cd S5 2.770(2) . ?
Cd S7 2.834(2) 2 ?
Ge1 O1 1.806(5) . ?
Ge1 S3 2.178(2) 2_545 ?
Ge1 S1 2.187(2) 4_566 ?
Ge1 S4 2.205(2) 2_545 ?
Ge1 Ba2 3.7385(9) 3_656 ?
Ge1 Ba3 3.8287(9) 4_566 ?
Ge2 O2 1.779(5) . ?
Ge2 O1 1.787(5) 2 ?
Ge2 S8 2.137(2) 1_455 ?
Ge2 S6 2.178(2) 2 ?
Ge2 Ba2 3.6780(9) 2 ?
Ge3 O2 1.838(6) . ?
Ge3 S2 2.174(2) 3_666 ?
Ge3 S5 2.191(2) . ?
Ge3 S7 2.203(2) . ?
Ge3 Ba2 3.8279(9) 3_666 ?
Ge3 Ba3 3.8827(10) 4_566 ?
S1 Ge1 2.187(2) 4_665 ?
S1 Ba2 3.315(2) 2_655 ?
S1 Ba2 3.352(2) 4_665 ?
S2 Ge3 2.174(2) 3_666 ?
S2 Ba3 3.210(2) 2_655 ?
S2 Ba3 3.224(2) 4_666 ?
S3 Ge1 2.178(2) 2 ?
S3 Ba3 3.197(2) 3_665 ?
S4 Ge1 2.205(2) 2 ?
S4 Cd 2.700(2) 2_545 ?
S4 Ba2 3.2294(19) 4_565 ?
S5 Ba2 3.214(2) 3_666 ?
S5 Ba3 3.5271(19) 2_655 ?
S6 Ge2 2.178(2) 2_545 ?
S6 Ba1 3.3787(19) 2_645 ?
S7 Cd 2.834(2) 2_545 ?
S7 Ba3 3.3394(19) 4_566 ?
S8 Ge2 2.137(2) 1_655 ?
S8 Cd 2.514(2) 2_645 ?
O1 Ge2 1.787(5) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Ba1 S3 131.42(5) . . ?
S8 Ba1 S5 108.30(5) . . ?
S3 Ba1 S5 74.66(5) . . ?
S8 Ba1 S7 120.29(5) . . ?
S3 Ba1 S7 106.20(5) . . ?
S5 Ba1 S7 68.84(5) . . ?
S8 Ba1 S6 72.69(5) . . ?
S3 Ba1 S6 139.48(5) . . ?
S5 Ba1 S6 135.06(5) . . ?
S7 Ba1 S6 72.59(5) . . ?
S8 Ba1 S4 137.45(5) . . ?
S3 Ba1 S4 67.51(5) . . ?
S5 Ba1 S4 113.91(5) . . ?
S7 Ba1 S4 72.48(5) . . ?
S6 Ba1 S4 74.00(5) . . ?
S8 Ba1 S1 71.61(5) . . ?
S3 Ba1 S1 78.74(5) . . ?
S5 Ba1 S1 142.91(5) . . ?
S7 Ba1 S1 144.83(5) . . ?
S6 Ba1 S1 81.41(5) . . ?
S4 Ba1 S1 77.93(5) . . ?
S8 Ba1 S6 65.09(5) . 2_655 ?
S3 Ba1 S6 73.30(5) . 2_655 ?
S5 Ba1 S6 66.39(5) . 2_655 ?
S7 Ba1 S6 133.54(5) . 2_655 ?
S6 Ba1 S6 137.56(2) . 2_655 ?
S4 Ba1 S6 138.46(5) . 2_655 ?
S1 Ba1 S6 81.56(5) . 2_655 ?
S8 Ba1 Ge3 129.07(5) . . ?
S3 Ba1 Ge3 82.10(4) . . ?
S5 Ba1 Ge3 35.49(4) . . ?
S7 Ba1 Ge3 35.64(4) . . ?
S6 Ba1 Ge3 107.98(4) . . ?
S4 Ba1 Ge3 86.22(4) . . ?
S1 Ba1 Ge3 158.69(4) . . ?
S6 Ba1 Ge3 101.80(4) 2_655 . ?
S8 Ba1 Ba3 88.04(4) . . ?
S3 Ba1 Ba3 97.68(4) . . ?
S5 Ba1 Ba3 163.21(4) . . ?
S7 Ba1 Ba3 99.93(4) . . ?
S6 Ba1 Ba3 45.28(3) . . ?
S4 Ba1 Ba3 49.51(3) . . ?
S1 Ba1 Ba3 45.31(3) . . ?
S6 Ba1 Ba3 126.45(3) 2_655 . ?
Ge3 Ba1 Ba3 129.758(18) . . ?
S8 Ba1 Ba2 75.94(4) . . ?
S3 Ba1 Ba2 151.68(4) . . ?
S5 Ba1 Ba2 90.82(4) . . ?
S7 Ba1 Ba2 45.48(3) . . ?
S6 Ba1 Ba2 44.81(3) . . ?
S4 Ba1 Ba2 97.98(3) . . ?
S1 Ba1 Ba2 123.46(4) . . ?
S6 Ba1 Ba2 123.40(3) 2_655 . ?
Ge3 Ba1 Ba2 72.462(16) . . ?
Ba3 Ba1 Ba2 89.443(14) . . ?
O1 Ba2 S5 118.70(11) . 3_666 ?
O1 Ba2 S4 138.06(13) . 4_666 ?
S5 Ba2 S4 76.74(5) 3_666 4_666 ?
O1 Ba2 S2 143.36(12) . . ?
S5 Ba2 S2 68.64(5) 3_666 . ?
S4 Ba2 S2 77.80(5) 4_666 . ?
O1 Ba2 S6 62.60(11) . . ?
S5 Ba2 S6 143.78(5) 3_666 . ?
S4 Ba2 S6 128.80(5) 4_666 . ?
S2 Ba2 S6 90.24(5) . . ?
O1 Ba2 S1 73.20(12) . 2_645 ?
S5 Ba2 S1 132.35(5) 3_666 2_645 ?
S4 Ba2 S1 69.19(5) 4_666 2_645 ?
S2 Ba2 S1 131.09(5) . 2_645 ?
S6 Ba2 S1 83.78(5) . 2_645 ?
O1 Ba2 S7 68.58(12) . . ?
S5 Ba2 S7 75.52(5) 3_666 . ?
S4 Ba2 S7 149.38(5) 4_666 . ?
S2 Ba2 S7 80.26(5) . . ?
S6 Ba2 S7 72.00(5) . . ?
S1 Ba2 S7 140.96(5) 2_645 . ?
O1 Ba2 S1 58.60(11) . 4_566 ?
S5 Ba2 S1 70.86(5) 3_666 4_566 ?
S4 Ba2 S1 97.45(5) 4_666 4_566 ?
S2 Ba2 S1 139.24(5) . 4_566 ?
S6 Ba2 S1 121.18(5) . 4_566 ?
S1 Ba2 S1 81.42(5) 2_645 4_566 ?
S7 Ba2 S1 85.48(5) . 4_566 ?
O1 Ba2 Ge2 27.57(11) . 2_545 ?
S5 Ba2 Ge2 141.20(4) 3_666 2_545 ?
S4 Ba2 Ge2 138.49(4) 4_666 2_545 ?
S2 Ba2 Ge2 124.47(4) . 2_545 ?
S6 Ba2 Ge2 35.89(3) . 2_545 ?
S1 Ba2 Ge2 70.47(3) 2_645 2_545 ?
S7 Ba2 Ge2 72.02(4) . 2_545 ?
S1 Ba2 Ge2 85.82(4) 4_566 2_545 ?
O1 Ba2 Ge1 102.54(12) . 3_656 ?
S5 Ba2 Ge1 100.33(4) 3_666 3_656 ?
S4 Ba2 Ge1 35.96(4) 4_666 3_656 ?
S2 Ba2 Ge1 111.54(4) . 3_656 ?
S6 Ba2 Ge1 115.01(4) . 3_656 ?
S1 Ba2 Ge1 35.49(3) 2_645 3_656 ?
S7 Ba2 Ge1 165.47(4) . 3_656 ?
S1 Ba2 Ge1 80.01(4) 4_566 3_656 ?
Ge2 Ba2 Ge1 105.75(2) 2_545 3_656 ?
O1 Ba2 Ge3 145.96(12) . 3_666 ?
S5 Ba2 Ge3 34.90(4) 3_666 3_666 ?
S4 Ba2 Ge3 68.91(4) 4_666 3_666 ?
S2 Ba2 Ge3 34.55(4) . 3_666 ?
S6 Ba2 Ge3 122.39(4) . 3_666 ?
S1 Ba2 Ge3 138.06(4) 2_645 3_666 ?
S7 Ba2 Ge3 80.91(4) . 3_666 ?
S1 Ba2 Ge3 105.63(4) 4_566 3_666 ?
Ge2 Ba2 Ge3 149.74(2) 2_545 3_666 ?
Ge1 Ba2 Ge3 103.82(2) 3_656 3_666 ?
O1 Ba2 Ge1 24.74(11) . . ?
S5 Ba2 Ge1 96.87(4) 3_666 . ?
S4 Ba2 Ge1 126.13(4) 4_666 . ?
S2 Ba2 Ge1 149.76(4) . . ?
S6 Ba2 Ge1 86.97(3) . . ?
S1 Ba2 Ge1 78.51(4) 2_645 . ?
S7 Ba2 Ge1 70.25(4) . . ?
S1 Ba2 Ge1 34.30(3) 4_566 . ?
Ge2 Ba2 Ge1 52.315(17) 2_545 . ?
Ge1 Ba2 Ge1 96.798(19) 3_656 . ?
Ge3 Ba2 Ge1 129.75(2) 3_666 . ?
S3 Ba3 S2 127.08(5) 3_665 2_645 ?
S3 Ba3 S2 80.73(5) 3_665 4_565 ?
S2 Ba3 S2 79.36(5) 2_645 4_565 ?
S3 Ba3 S6 140.19(5) 3_665 . ?
S2 Ba3 S6 92.73(5) 2_645 . ?
S2 Ba3 S6 109.60(5) 4_565 . ?
S3 Ba3 S1 68.45(5) 3_665 . ?
S2 Ba3 S1 137.99(5) 2_645 . ?
S2 Ba3 S1 141.39(5) 4_565 . ?
S6 Ba3 S1 82.75(5) . . ?
S3 Ba3 S7 71.67(5) 3_665 4_665 ?
S2 Ba3 S7 67.81(5) 2_645 4_665 ?
S2 Ba3 S7 106.13(5) 4_565 4_665 ?
S6 Ba3 S7 134.95(5) . 4_665 ?
S1 Ba3 S7 86.17(5) . 4_665 ?
S3 Ba3 S5 123.36(5) 3_665 2_645 ?
S2 Ba3 S5 72.78(5) 2_645 2_645 ?
S2 Ba3 S5 150.80(5) 4_565 2_645 ?
S6 Ba3 S5 64.02(4) . 2_645 ?
S1 Ba3 S5 67.74(5) . 2_645 ?
S7 Ba3 S5 71.34(5) 4_665 2_645 ?
S3 Ba3 S4 75.21(5) 3_665 . ?
S2 Ba3 S4 141.63(5) 2_645 . ?
S2 Ba3 S4 73.97(5) 4_565 . ?
S6 Ba3 S4 71.45(4) . . ?
S1 Ba3 S4 76.04(5) . . ?
S7 Ba3 S4 146.31(5) 4_665 . ?
S5 Ba3 S4 124.77(4) 2_645 . ?
S3 Ba3 Ge1 34.66(4) 3_665 4_665 ?
S2 Ba3 Ge1 138.48(4) 2_645 4_665 ?
S2 Ba3 Ge1 114.50(4) 4_565 4_665 ?
S6 Ba3 Ge1 115.87(4) . 4_665 ?
S1 Ba3 Ge1 34.75(3) . 4_665 ?
S7 Ba3 Ge1 70.70(4) 4_665 4_665 ?
S5 Ba3 Ge1 92.55(3) 2_645 4_665 ?
S4 Ba3 Ge1 78.65(3) . 4_665 ?
S3 Ba3 Ge3 97.26(4) 3_665 4_665 ?
S2 Ba3 Ge3 34.05(4) 2_645 4_665 ?
S2 Ba3 Ge3 88.34(4) 4_565 4_665 ?
S6 Ba3 Ge3 120.75(4) . 4_665 ?
S1 Ba3 Ge3 117.34(4) . 4_665 ?
S7 Ba3 Ge3 34.48(3) 4_665 4_665 ?
S5 Ba3 Ge3 73.48(3) 2_645 4_665 ?
S4 Ba3 Ge3 161.58(3) . 4_665 ?
Ge1 Ba3 Ge3 104.91(2) 4_665 4_665 ?
S3 Ba3 Ba1 95.12(4) 3_665 . ?
S2 Ba3 Ba1 137.40(4) 2_645 . ?
S2 Ba3 Ba1 117.66(4) 4_565 . ?
S6 Ba3 Ba1 45.52(3) . . ?
S1 Ba3 Ba1 46.65(3) . . ?
S7 Ba3 Ba1 131.58(3) 4_665 . ?
S5 Ba3 Ba1 79.41(3) 2_645 . ?
S4 Ba3 Ba1 45.69(3) . . ?
Ge1 Ba3 Ba1 73.047(17) 4_665 . ?
Ge3 Ba3 Ba1 152.725(18) 4_665 . ?
S3 Ba3 Ba2 79.94(4) 3_665 4_665 ?
S2 Ba3 Ba2 94.47(3) 2_645 4_665 ?
S2 Ba3 Ba2 150.07(4) 4_565 4_665 ?
S6 Ba3 Ba2 99.87(3) . 4_665 ?
S1 Ba3 Ba2 46.16(3) . 4_665 ?
S7 Ba3 Ba2 45.72(3) 4_665 4_665 ?
S5 Ba3 Ba2 43.69(3) 2_645 4_665 ?
S4 Ba3 Ba2 122.09(3) . 4_665 ?
Ge1 Ba3 Ba2 53.310(14) 4_665 4_665 ?
Ge3 Ba3 Ba2 71.745(16) 4_665 4_665 ?
Ba1 Ba3 Ba2 86.705(12) . 4_665 ?
O2 Cd S8 164.29(15) . 2_655 ?
O2 Cd S4 78.04(16) . 2 ?
S8 Cd S4 109.94(6) 2_655 2 ?
O2 Cd S3 93.22(16) . . ?
S8 Cd S3 80.13(6) 2_655 . ?
S4 Cd S3 169.10(6) 2 . ?
O2 Cd S5 70.47(14) . . ?
S8 Cd S5 95.05(7) 2_655 . ?
S4 Cd S5 93.97(6) 2 . ?
S3 Cd S5 89.13(6) . . ?
O2 Cd S7 104.86(14) . 2 ?
S8 Cd S7 89.03(7) 2_655 2 ?
S4 Cd S7 89.55(6) 2 2 ?
S3 Cd S7 86.40(6) . 2 ?
S5 Cd S7 173.36(6) . 2 ?
O1 Ge1 S3 108.10(19) . 2_545 ?
O1 Ge1 S1 97.88(18) . 4_566 ?
S3 Ge1 S1 113.66(8) 2_545 4_566 ?
O1 Ge1 S4 109.60(18) . 2_545 ?
S3 Ge1 S4 110.99(8) 2_545 2_545 ?
S1 Ge1 S4 115.57(8) 4_566 2_545 ?
O1 Ge1 Ba2 94.19(18) . 3_656 ?
S3 Ge1 Ba2 157.71(6) 2_545 3_656 ?
S1 Ge1 Ba2 61.62(5) 4_566 3_656 ?
S4 Ge1 Ba2 59.33(5) 2_545 3_656 ?
O1 Ge1 Ba3 100.51(18) . 4_566 ?
S3 Ge1 Ba3 56.59(5) 2_545 4_566 ?
S1 Ge1 Ba3 59.24(5) 4_566 4_566 ?
S4 Ge1 Ba3 149.88(6) 2_545 4_566 ?
Ba2 Ge1 Ba3 120.35(2) 3_656 4_566 ?
O1 Ge1 Ba2 39.05(17) . . ?
S3 Ge1 Ba2 114.11(6) 2_545 . ?
S1 Ge1 Ba2 59.73(5) 4_566 . ?
S4 Ge1 Ba2 131.52(6) 2_545 . ?
Ba2 Ge1 Ba2 83.202(19) 3_656 . ?
Ba3 Ge1 Ba2 74.231(18) 4_566 . ?
O2 Ge2 O1 102.1(3) . 2 ?
O2 Ge2 S8 112.4(2) . 1_455 ?
O1 Ge2 S8 116.7(2) 2 1_455 ?
O2 Ge2 S6 111.5(2) . 2 ?
O1 Ge2 S6 105.24(18) 2 2 ?
S8 Ge2 S6 108.63(8) 1_455 2 ?
O2 Ge2 Ba2 128.2(2) . 2 ?
O1 Ge2 Ba2 44.78(17) 2 2 ?
S8 Ge2 Ba2 118.10(7) 1_455 2 ?
S6 Ge2 Ba2 62.30(5) 2 2 ?
O2 Ge3 S2 108.4(2) . 3_666 ?
O2 Ge3 S5 96.2(2) . . ?
S2 Ge3 S5 113.60(8) 3_666 . ?
O2 Ge3 S7 110.6(2) . . ?
S2 Ge3 S7 113.28(8) 3_666 . ?
S5 Ge3 S7 113.36(8) . . ?
O2 Ge3 Ba1 93.3(2) . . ?
S2 Ge3 Ba1 158.01(6) 3_666 . ?
S5 Ge3 Ba1 58.91(5) . . ?
S7 Ge3 Ba1 59.68(5) . . ?
O2 Ge3 Ba2 100.12(19) . 3_666 ?
S2 Ge3 Ba2 58.36(5) 3_666 3_666 ?
S5 Ge3 Ba2 57.05(5) . 3_666 ?
S7 Ge3 Ba2 148.95(6) . 3_666 ?
Ba1 Ge3 Ba2 115.49(2) . 3_666 ?
O2 Ge3 Ba3 115.37(19) . 4_566 ?
S2 Ge3 Ba3 55.77(5) 3_666 4_566 ?
S5 Ge3 Ba3 148.33(6) . 4_566 ?
S7 Ge3 Ba3 59.13(5) . 4_566 ?
Ba1 Ge3 Ba3 118.16(2) . 4_566 ?
Ba2 Ge3 Ba3 111.65(2) 3_666 4_566 ?
Ge1 S1 Ba3 86.02(6) 4_665 . ?
Ge1 S1 Ba2 82.88(6) 4_665 2_655 ?
Ba3 S1 Ba2 166.27(7) . 2_655 ?
Ge1 S1 Ba2 85.96(6) 4_665 4_665 ?
Ba3 S1 Ba2 88.65(5) . 4_665 ?
Ba2 S1 Ba2 98.58(5) 2_655 4_665 ?
Ge1 S1 Ba1 130.77(8) 4_665 . ?
Ba3 S1 Ba1 88.04(5) . . ?
Ba2 S1 Ba1 93.09(5) 2_655 . ?
Ba2 S1 Ba1 142.71(6) 4_665 . ?
Ge3 S2 Ba3 90.18(7) 3_666 2_655 ?
Ge3 S2 Ba3 102.77(7) 3_666 4_666 ?
Ba3 S2 Ba3 100.64(5) 2_655 4_666 ?
Ge3 S2 Ba2 87.09(6) 3_666 . ?
Ba3 S2 Ba2 160.44(7) 2_655 . ?
Ba3 S2 Ba2 98.85(5) 4_666 . ?
Ge1 S3 Cd 103.17(8) 2 . ?
Ge1 S3 Ba1 92.14(7) 2 . ?
Cd S3 Ba1 97.61(6) . . ?
Ge1 S3 Ba3 88.75(6) 2 3_665 ?
Cd S3 Ba3 99.26(6) . 3_665 ?
Ba1 S3 Ba3 162.44(7) . 3_665 ?
Ge1 S4 Cd 115.05(8) 2 2_545 ?
Ge1 S4 Ba2 84.71(6) 2 4_565 ?
Cd S4 Ba2 92.97(5) 2_545 4_565 ?
Ge1 S4 Ba1 87.30(6) 2 . ?
Cd S4 Ba1 99.08(6) 2_545 . ?
Ba2 S4 Ba1 167.54(7) 4_565 . ?
Ge1 S4 Ba3 131.22(7) 2 . ?
Cd S4 Ba3 113.73(6) 2_545 . ?
Ba2 S4 Ba3 93.30(5) 4_565 . ?
Ba1 S4 Ba3 84.81(4) . . ?
Ge3 S5 Cd 86.50(6) . . ?
Ge3 S5 Ba2 88.05(6) . 3_666 ?
Cd S5 Ba2 91.99(6) . 3_666 ?
Ge3 S5 Ba1 85.61(6) . . ?
Cd S5 Ba1 95.78(6) . . ?
Ba2 S5 Ba1 169.65(7) 3_666 . ?
Ge3 S5 Ba3 138.09(8) . 2_655 ?
Cd S5 Ba3 135.24(7) . 2_655 ?
Ba2 S5 Ba3 87.02(5) 3_666 2_655 ?
Ba1 S5 Ba3 92.23(5) . 2_655 ?
Ge2 S6 Ba2 81.81(6) 2_545 . ?
Ge2 S6 Ba3 88.75(6) 2_545 . ?
Ba2 S6 Ba3 167.74(6) . . ?
Ge2 S6 Ba1 126.06(8) 2_545 . ?
Ba2 S6 Ba1 90.05(5) . . ?
Ba3 S6 Ba1 89.20(5) . . ?
Ge2 S6 Ba1 87.06(6) 2_545 2_645 ?
Ba2 S6 Ba1 93.44(5) . 2_645 ?
Ba3 S6 Ba1 93.88(5) . 2_645 ?
Ba1 S6 Ba1 146.82(6) . 2_645 ?
Ge3 S7 Cd 116.07(8) . 2_545 ?
Ge3 S7 Ba1 84.68(6) . . ?
Cd S7 Ba1 97.92(6) 2_545 . ?
Ge3 S7 Ba2 130.08(8) . . ?
Cd S7 Ba2 113.83(6) 2_545 . ?
Ba1 S7 Ba2 90.18(5) . . ?
Ge3 S7 Ba3 86.39(6) . 4_566 ?
Cd S7 Ba3 94.48(5) 2_545 4_566 ?
Ba1 S7 Ba3 167.00(7) . 4_566 ?
Ba2 S7 Ba3 88.37(5) . 4_566 ?
Ge2 S8 Cd 105.13(8) 1_655 2_645 ?
Ge2 S8 Ba1 94.61(7) 1_655 . ?
Cd S8 Ba1 141.93(9) 2_645 . ?
Ge2 O1 Ge1 136.1(3) 2_545 . ?
Ge2 O1 Ba2 107.6(2) 2_545 . ?
Ge1 O1 Ba2 116.2(2) . . ?
Ge2 O2 Ge3 135.6(3) . . ?
Ge2 O2 Cd 116.1(3) . . ?
Ge3 O2 Cd 106.2(3) . . ?

_refine_diff_density_max         1.512
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.539

