# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2285773'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba Ge0.998 S4 Zn0.995'
_chemical_formula_sum            'Ba Ge S4 Zn'
_chemical_formula_weight         403.08
_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'
Ge Ge 0.1547 1.8001 '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'
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                   21.0291(6)
_cell_length_b                   21.7992(6)
_cell_length_c                   12.3028(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5639.8(3)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.473
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    14.171
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.6426.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5817
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14300
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                2291
_reflns_number_total             3022
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.022
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0408
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(14)
 0.026(14)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Ba01 Ba 0.500000 0.500000 0.43264(7) 0.01446(11) Uani 1 2 d S T P . .
Ba02 Ba 0.50144(2) 0.74890(2) 0.43055(7) 0.01455(10) Uani 1 1 d . . . . .
Ba03 Ba 0.250000 0.750000 0.67850(7) 0.01445(11) Uani 1 2 d S T P . .
Ge1 Ge 0.61118(3) 0.62499(2) 0.18230(4) 0.01140(12) Uani 1 1 d . . . . .
Ge2 Ge 0.56876(3) 0.62502(3) 0.64178(4) 0.01116(16) Uani 0.996(3) 1 d . . . . .
S1 S 0.69721(6) 0.62476(6) 0.28744(12) 0.0127(3) Uani 1 1 d . . . . .
S2 S 0.53022(6) 0.62419(6) 0.29496(12) 0.0148(3) Uani 1 1 d . . . . .
S3 S 0.62040(6) 0.54605(6) 0.56997(14) 0.0141(3) Uani 1 1 d . . . . .
S4 S 0.62079(6) 0.70328(6) 0.56837(14) 0.0140(3) Uani 1 1 d . . . . .
S5 S 0.47276(6) 0.62468(7) 0.56570(12) 0.0142(3) Uani 1 1 d . . . . .
S6 S 0.55000(6) 0.62601(7) 0.81659(12) 0.0142(3) Uani 1 1 d . . . . .
S7 S 0.36949(6) 0.54612(6) 0.81891(14) 0.0140(3) Uani 1 1 d . . . . .
S8 S 0.36998(7) 0.70303(6) 0.81707(14) 0.0146(3) Uani 1 1 d . . . . .
Zn1 Zn 0.67491(3) 0.62463(3) 0.46950(5) 0.01667(19) Uani 0.992(3) 1 d . . . . .
Zn2 Zn 0.38961(3) 0.62432(3) 0.68604(6) 0.01683(19) Uani 0.998(3) 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
Ba01 S2 3.2561(15) 2_665 ?
Ba01 S2 3.2561(15) . ?
Ba01 S3 3.2051(15) 2_665 ?
Ba01 S3 3.2051(15) . ?
Ba01 S4 3.2244(14) 8_644 ?
Ba01 S4 3.2244(14) 11_464 ?
Ba01 S5 3.2240(15) . ?
Ba01 S5 3.2240(15) 2_665 ?
Ba02 S1 3.2285(14) 4_655 ?
Ba02 S2 3.2466(15) . ?
Ba02 S3 3.2257(14) 11_464 ?
Ba02 S4 3.1880(15) . ?
Ba02 S5 3.2345(16) . ?
Ba02 S6 3.2515(15) 6_664 ?
Ba02 S7 3.2287(15) 12_554 ?
Ba02 S8 3.2184(15) 6_664 ?
Ba03 S1 3.2374(15) 9_455 ?
Ba03 S1 3.2374(15) 6_665 ?
Ba03 S6 3.2475(15) 12_554 ?
Ba03 S6 3.2475(15) 11_464 ?
Ba03 S7 3.2188(14) 11_464 ?
Ba03 S7 3.2188(14) 12_554 ?
Ba03 S8 3.2126(15) . ?
Ba03 S8 3.2125(15) 14_565 ?
Ge1 S1 2.2240(13) . ?
Ge1 S2 2.1954(15) . ?
Ge1 S7 2.2214(16) 3_564 ?
Ge1 S8 2.2218(16) 3_564 ?
Ge2 S3 2.2188(15) . ?
Ge2 S4 2.2189(15) . ?
Ge2 S5 2.2253(12) . ?
Ge2 S6 2.1867(16) . ?
S1 Zn1 2.2885(17) . ?
S2 Zn1 2.4014(13) 11_464 ?
S3 Zn1 2.4034(16) . ?
S4 Zn1 2.3904(16) . ?
S5 Zn2 2.2913(16) . ?
S6 Zn2 2.3897(14) 3_565 ?
S7 Zn2 2.3995(17) . ?
S8 Zn2 2.3901(17) . ?

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
S2 Ba01 S2 117.31(6) . 2_665 ?
S3 Ba01 S2 133.54(3) 2_665 . ?
S3 Ba01 S2 81.93(4) 2_665 2_665 ?
S3 Ba01 S2 81.93(4) . . ?
S3 Ba01 S2 133.54(3) . 2_665 ?
S3 Ba01 S3 116.38(6) 2_665 . ?
S3 Ba01 S4 142.81(3) 2_665 8_644 ?
S3 Ba01 S4 70.31(4) 2_665 11_464 ?
S3 Ba01 S4 142.81(3) . 11_464 ?
S3 Ba01 S4 70.31(4) . 8_644 ?
S3 Ba01 S5 81.72(4) . 2_665 ?
S3 Ba01 S5 66.96(3) 2_665 2_665 ?
S3 Ba01 S5 81.72(4) 2_665 . ?
S3 Ba01 S5 66.96(3) . . ?
S4 Ba01 S2 82.61(4) 11_464 2_665 ?
S4 Ba01 S2 71.04(3) 11_464 . ?
S4 Ba01 S2 71.04(3) 8_644 2_665 ?
S4 Ba01 S2 82.61(4) 8_644 . ?
S4 Ba01 S4 128.30(6) 11_464 8_644 ?
S5 Ba01 S2 158.49(2) . 2_665 ?
S5 Ba01 S2 66.29(3) . . ?
S5 Ba01 S2 158.49(2) 2_665 . ?
S5 Ba01 S2 66.29(3) 2_665 2_665 ?
S5 Ba01 S4 78.78(3) 2_665 8_644 ?
S5 Ba01 S4 78.78(3) . 11_464 ?
S5 Ba01 S4 129.60(3) 2_665 11_464 ?
S5 Ba01 S4 129.60(3) . 8_644 ?
S5 Ba01 S5 118.97(6) 2_665 . ?
S1 Ba02 S2 149.16(3) 4_655 . ?
S1 Ba02 S5 124.37(4) 4_655 . ?
S1 Ba02 S6 64.79(3) 4_655 6_664 ?
S1 Ba02 S7 77.16(3) 4_655 12_554 ?
S2 Ba02 S6 122.87(4) . 6_664 ?
S3 Ba02 S1 135.70(3) 11_464 4_655 ?
S3 Ba02 S2 71.83(3) 11_464 . ?
S3 Ba02 S5 78.65(3) 11_464 . ?
S3 Ba02 S6 77.80(4) 11_464 6_664 ?
S3 Ba02 S7 69.29(5) 11_464 12_554 ?
S4 Ba02 S1 77.60(4) . 4_655 ?
S4 Ba02 S2 82.26(4) . . ?
S4 Ba02 S3 143.33(3) . 11_464 ?
S4 Ba02 S5 67.18(3) . . ?
S4 Ba02 S6 138.84(4) . 6_664 ?
S4 Ba02 S7 116.05(5) . 12_554 ?
S4 Ba02 S8 70.78(5) . 6_664 ?
S5 Ba02 S2 66.28(3) . . ?
S5 Ba02 S6 149.52(3) . 6_664 ?
S7 Ba02 S2 133.21(4) 12_554 . ?
S7 Ba02 S5 81.32(4) 12_554 . ?
S7 Ba02 S6 72.42(4) 12_554 6_664 ?
S8 Ba02 S1 67.61(3) 6_664 4_655 ?
S8 Ba02 S2 83.86(4) 6_664 . ?
S8 Ba02 S3 129.32(5) 6_664 11_464 ?
S8 Ba02 S5 130.71(4) 6_664 . ?
S8 Ba02 S6 79.60(4) 6_664 6_664 ?
S8 Ba02 S7 141.88(3) 6_664 12_554 ?
S1 Ba03 S1 131.09(6) 6_665 9_455 ?
S1 Ba03 S6 141.05(2) 6_665 11_464 ?
S1 Ba03 S6 64.74(3) 6_665 12_554 ?
S1 Ba03 S6 64.74(3) 9_455 11_464 ?
S1 Ba03 S6 141.05(2) 9_455 12_554 ?
S6 Ba03 S6 129.83(6) 11_464 12_554 ?
S7 Ba03 S1 67.52(3) 11_464 9_455 ?
S7 Ba03 S1 136.81(3) 12_554 9_455 ?
S7 Ba03 S1 67.52(3) 12_554 6_665 ?
S7 Ba03 S1 136.81(3) 11_464 6_665 ?
S7 Ba03 S6 80.46(4) 11_464 11_464 ?
S7 Ba03 S6 79.08(4) 11_464 12_554 ?
S7 Ba03 S6 80.46(4) 12_554 12_554 ?
S7 Ba03 S6 79.08(4) 12_554 11_464 ?
S7 Ba03 S7 130.47(7) 11_464 12_554 ?
S8 Ba03 S1 77.28(4) . 6_665 ?
S8 Ba03 S1 77.28(4) 14_565 9_455 ?
S8 Ba03 S1 77.34(4) 14_565 6_665 ?
S8 Ba03 S1 77.34(4) . 9_455 ?
S8 Ba03 S6 138.49(3) . 12_554 ?
S8 Ba03 S6 72.61(4) . 11_464 ?
S8 Ba03 S6 138.49(3) 14_565 11_464 ?
S8 Ba03 S6 72.61(4) 14_565 12_554 ?
S8 Ba03 S7 142.41(3) . 11_464 ?
S8 Ba03 S7 69.65(4) . 12_554 ?
S8 Ba03 S7 69.65(4) 14_565 11_464 ?
S8 Ba03 S7 142.41(3) 14_565 12_554 ?
S8 Ba03 S8 115.90(7) 14_565 . ?
S2 Ge1 S1 105.29(6) . . ?
S2 Ge1 S7 117.62(6) . 3_564 ?
S2 Ge1 S8 117.47(6) . 3_564 ?
S7 Ge1 S1 107.63(5) 3_564 . ?
S7 Ge1 S8 100.69(6) 3_564 3_564 ?
S8 Ge1 S1 107.56(5) 3_564 . ?
S3 Ge2 S4 101.14(5) . . ?
S3 Ge2 S5 105.90(6) . . ?
S4 Ge2 S5 106.19(6) . . ?
S6 Ge2 S3 119.18(6) . . ?
S6 Ge2 S4 118.80(6) . . ?
S6 Ge2 S5 104.48(6) . . ?
Ba02 S1 Ba03 115.68(5) 8_644 9_554 ?
Ge1 S1 Ba02 92.12(5) . 8_644 ?
Ge1 S1 Ba03 92.08(5) . 9_554 ?
Ge1 S1 Zn1 113.74(6) . . ?
Zn1 S1 Ba02 117.79(6) . 8_644 ?
Zn1 S1 Ba03 118.46(6) . 9_554 ?
Ba02 S2 Ba01 113.11(5) . . ?
Ge1 S2 Ba01 119.10(5) . . ?
Ge1 S2 Ba02 117.54(5) . . ?
Ge1 S2 Zn1 118.10(7) . 11_464 ?
Zn1 S2 Ba01 91.72(4) 11_464 . ?
Zn1 S2 Ba02 91.02(4) 11_464 . ?
Ba01 S3 Ba02 143.32(4) . 3_565 ?
Ge2 S3 Ba01 93.80(4) . . ?
Ge2 S3 Ba02 119.07(6) . 3_565 ?
Ge2 S3 Zn1 83.41(5) . . ?
Zn1 S3 Ba01 109.20(6) . . ?
Zn1 S3 Ba02 91.49(4) . 3_565 ?
Ba02 S4 Ba01 142.83(4) . 3_565 ?
Ge2 S4 Ba01 118.75(6) . 3_565 ?
Ge2 S4 Ba02 93.90(4) . . ?
Ge2 S4 Zn1 83.71(5) . . ?
Zn1 S4 Ba01 92.71(4) . 3_565 ?
Zn1 S4 Ba02 109.14(6) . . ?
Ba01 S5 Ba02 114.31(5) . . ?
Ge2 S5 Ba01 93.17(5) . . ?
Ge2 S5 Ba02 92.53(5) . . ?
Ge2 S5 Zn2 114.87(7) . . ?
Zn2 S5 Ba01 117.44(6) . . ?
Zn2 S5 Ba02 118.51(6) . . ?
Ba03 S6 Ba02 114.76(5) 3_565 6_665 ?
Ge2 S6 Ba02 119.50(6) . 6_665 ?
Ge2 S6 Ba03 117.84(6) . 3_565 ?
Ge2 S6 Zn2 117.55(6) . 3_565 ?
Zn2 S6 Ba02 89.98(5) 3_565 6_665 ?
Zn2 S6 Ba03 89.54(5) 3_565 3_565 ?
Ba03 S7 Ba02 142.45(4) 3_565 16_545 ?
Ge1 S7 Ba02 121.06(5) 11_465 16_545 ?
Ge1 S7 Ba03 92.63(5) 11_465 3_565 ?
Ge1 S7 Zn2 83.78(5) 11_465 . ?
Zn2 S7 Ba02 90.35(5) . 16_545 ?
Zn2 S7 Ba03 110.91(5) . 3_565 ?
Ba03 S8 Ba02 141.84(4) . 6_665 ?
Ge1 S8 Ba02 92.43(5) 11_465 6_665 ?
Ge1 S8 Ba03 121.15(5) 11_465 . ?
Ge1 S8 Zn2 83.99(5) 11_465 . ?
Zn2 S8 Ba02 112.41(5) . 6_665 ?
Zn2 S8 Ba03 90.37(5) . . ?
S1 Zn1 S2 100.91(5) . 3_565 ?
S1 Zn1 S3 127.01(6) . . ?
S1 Zn1 S4 126.49(6) . . ?
S2 Zn1 S3 104.40(5) 3_565 . ?
S4 Zn1 S2 103.57(5) . 3_565 ?
S4 Zn1 S3 91.29(5) . . ?
S5 Zn2 S6 101.79(6) . 11_464 ?
S5 Zn2 S7 125.25(6) . . ?
S5 Zn2 S8 124.42(6) . . ?
S6 Zn2 S7 106.13(5) 11_464 . ?
S6 Zn2 S8 106.31(5) 11_464 . ?
S8 Zn2 S7 91.15(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(14)
2 0.026(14)

####################################################################### 
# 
# 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_mgcdges
_database_code_depnum_ccdc_archive 'CCDC 2285775'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1.4 Ge Mg0.6 S4'
_chemical_formula_sum            'Cd1.40 Ge Mg0.60 S4'
_chemical_formula_weight         372.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Mg Mg 0.0486 0.0363 '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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   13.0381(8)
_cell_length_b                   7.6057(5)
_cell_length_c                   6.1008(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     604.98(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.460
_cell_measurement_theta_min      3.125
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    11.147
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.7375.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                715
_reflns_number_total             746
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.211
_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)+(0.0370P)²+0.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cd2, Mg2}
{Cd1, Mg1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd2) = Uanis(Mg2)
Uanis(Cd1) = Uanis(Mg1)
3. Others
 Fixed Sof: Mg1(0.05) Mg2(0.25) Cd1(0.45) Cd2(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Mg1 Mg 0.27466(3) -0.250000 0.48871(6) 0.01898(16) Uani 0.1 2 d S T P A 1
Mg2 Mg 0.500000 0.000000 0.000000 0.0240(2) Uani 0.5 2 d S . P A 2
Cd1 Cd 0.27466(3) -0.250000 0.48871(6) 0.01898(16) Uani 0.9 2 d S T P A 3
Cd2 Cd 0.500000 0.000000 0.000000 0.0240(2) Uani 0.5 2 d S . P A 4
Ge1 Ge 0.41028(4) 0.250000 0.41127(7) 0.00998(16) Uani 1 2 d S T P A .
S1 S 0.43478(9) -0.250000 0.74487(17) 0.0128(2) Uani 1 2 d S T P . .
S2 S 0.33430(6) 0.02244(11) 0.24897(12) 0.0128(2) Uani 1 1 d . . . . .
S3 S 0.40752(9) 0.250000 0.76844(17) 0.0126(2) Uani 1 2 d S T P . .


_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
Mg1 S1 2.6078(12) . ?
Mg1 S2 2.7450(9) 7_656 ?
Mg1 S2 2.7450(9) 2 ?
Mg1 S2 2.6528(8) 8 ?
Mg1 S2 2.6528(8) . ?
Mg1 S3 2.7290(12) 2_554 ?
Mg2 S1 2.6002(7) 5_656 ?
Mg2 S1 2.6002(7) 1_554 ?
Mg2 S2 2.6465(8) . ?
Mg2 S2 2.6465(8) 5_655 ?
Mg2 S3 2.6581(7) 5_656 ?
Mg2 S3 2.6581(7) 1_554 ?
Cd1 S1 2.6078(12) . ?
Cd1 S2 2.7450(9) 2 ?
Cd1 S2 2.7450(9) 7_656 ?
Cd1 S2 2.6528(8) . ?
Cd1 S2 2.6528(8) 8 ?
Cd1 S3 2.7290(12) 2_554 ?
Cd2 S1 2.6002(7) 5_656 ?
Cd2 S1 2.6002(7) 1_554 ?
Cd2 S2 2.6465(8) . ?
Cd2 S2 2.6465(8) 5_655 ?
Cd2 S3 2.6581(7) 1_554 ?
Cd2 S3 2.6581(7) 5_656 ?
Ge1 S1 2.2334(12) 5_656 ?
Ge1 S2 2.2265(8) 8_565 ?
Ge1 S2 2.2265(9) . ?
Ge1 S3 2.1793(11) . ?

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 Mg1 S2 95.50(2) . 8 ?
S1 Mg1 S2 93.88(3) . 7_656 ?
S1 Mg1 S2 95.49(2) . . ?
S1 Mg1 S2 93.88(3) . 2 ?
S1 Mg1 S3 172.68(4) . 2_554 ?
S2 Mg1 S2 78.18(4) 2 7_656 ?
S2 Mg1 S2 102.72(4) 8 . ?
S2 Mg1 S2 164.39(3) . 7_656 ?
S2 Mg1 S2 164.39(3) 8 2 ?
S2 Mg1 S2 88.746(14) . 2 ?
S2 Mg1 S2 88.745(14) 8 7_656 ?
S2 Mg1 S3 89.06(2) 8 2_554 ?
S2 Mg1 S3 89.06(2) . 2_554 ?
S3 Mg1 S2 80.47(3) 2_554 2 ?
S3 Mg1 S2 80.47(3) 2_554 7_656 ?
S1 Mg2 S1 180.00(4) 5_656 1_554 ?
S1 Mg2 S2 97.11(3) 1_554 . ?
S1 Mg2 S2 82.89(3) 1_554 5_655 ?
S1 Mg2 S2 97.11(3) 5_656 5_655 ?
S1 Mg2 S2 82.89(3) 5_656 . ?
S1 Mg2 S3 86.76(2) 1_554 5_656 ?
S1 Mg2 S3 93.24(2) 1_554 1_554 ?
S1 Mg2 S3 86.76(2) 5_656 1_554 ?
S1 Mg2 S3 93.24(2) 5_656 5_656 ?
S2 Mg2 S2 180.0 . 5_655 ?
S2 Mg2 S3 96.40(3) 5_655 1_554 ?
S2 Mg2 S3 83.60(3) 5_655 5_656 ?
S2 Mg2 S3 96.40(3) . 5_656 ?
S2 Mg2 S3 83.60(3) . 1_554 ?
S3 Mg2 S3 180.00(4) 5_656 1_554 ?
S1 Cd1 S2 95.49(2) . . ?
S1 Cd1 S2 93.88(3) . 2 ?
S1 Cd1 S2 95.50(2) . 8 ?
S1 Cd1 S2 93.88(3) . 7_656 ?
S1 Cd1 S3 172.68(4) . 2_554 ?
S2 Cd1 S2 102.72(4) 8 . ?
S2 Cd1 S2 164.39(3) . 7_656 ?
S2 Cd1 S2 88.745(14) 8 7_656 ?
S2 Cd1 S2 164.39(3) 8 2 ?
S2 Cd1 S2 88.746(14) . 2 ?
S2 Cd1 S2 78.18(4) 2 7_656 ?
S2 Cd1 S3 89.06(2) 8 2_554 ?
S2 Cd1 S3 89.06(2) . 2_554 ?
S3 Cd1 S2 80.47(3) 2_554 7_656 ?
S3 Cd1 S2 80.47(3) 2_554 2 ?
S1 Cd2 S1 180.00(4) 5_656 1_554 ?
S1 Cd2 S2 97.11(3) 1_554 . ?
S1 Cd2 S2 82.89(3) 1_554 5_655 ?
S1 Cd2 S2 82.89(3) 5_656 . ?
S1 Cd2 S2 97.11(3) 5_656 5_655 ?
S1 Cd2 S3 86.76(2) 1_554 5_656 ?
S1 Cd2 S3 93.24(2) 1_554 1_554 ?
S1 Cd2 S3 86.76(2) 5_656 1_554 ?
S1 Cd2 S3 93.24(2) 5_656 5_656 ?
S2 Cd2 S2 180.0 . 5_655 ?
S2 Cd2 S3 96.40(3) . 5_656 ?
S2 Cd2 S3 96.40(3) 5_655 1_554 ?
S2 Cd2 S3 83.60(3) . 1_554 ?
S2 Cd2 S3 83.60(3) 5_655 5_656 ?
S3 Cd2 S3 180.00(4) 5_656 1_554 ?
S2 Ge1 S1 102.29(3) . 5_656 ?
S2 Ge1 S1 102.29(3) 8_565 5_656 ?
S2 Ge1 S2 102.03(4) . 8_565 ?
S3 Ge1 S1 116.20(5) . 5_656 ?
S3 Ge1 S2 115.93(3) . . ?
S3 Ge1 S2 115.93(3) . 8_565 ?
Ge1 S1 Mg1 117.94(4) 5_656 . ?
Ge1 S1 Mg2 87.68(3) 5_656 4_646 ?
Ge1 S1 Mg2 87.68(3) 5_656 1_556 ?
Ge1 S1 Cd1 117.94(4) 5_656 . ?
Mg1 S2 Mg1 131.28(3) . 2_554 ?
Ge1 S2 Mg1 89.85(3) . 2_554 ?
Ge1 S2 Mg1 119.50(3) . . ?
Ge1 S2 Mg2 86.68(3) . . ?
Ge1 S2 Cd1 119.50(3) . . ?
Ge1 S2 Cd2 86.68(3) . . ?
Ge1 S3 Mg1 120.45(5) . 2 ?
Ge1 S3 Mg2 121.59(3) . 1_556 ?
Ge1 S3 Mg2 121.59(3) . 4_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cacdges4
_database_code_depnum_ccdc_archive 'CCDC 2285774'
loop_
_audit_author_name
_audit_author_address
'Hongshan Wang'
;UCAS
China
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca Cd Ge S4'
_chemical_formula_sum            'Ca Cd Ge S4'
_chemical_formula_weight         353.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 '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'
Ge Ge 0.1547 1.8001 '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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.4040(7)
_cell_length_b                   7.8948(4)
_cell_length_c                   6.2078(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     656.92(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.447
_cell_measurement_theta_min      3.039
_shelx_estimated_absorpt_T_max   0.323
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    9.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.7315.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                776
_reflns_number_total             807
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.136
_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)+(0.0518P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cd2, Ca2}
{Cd1, Ca1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cd2) = Uanis(Ca2)
Uanis(Cd1) = Uanis(Ca1)
3. Others
 Fixed Sof: Cd1(0.1) Ca1(0.4) Cd2(0.4) Ca2(0.1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.27410(4) 0.750000 0.51437(9) 0.0161(2) Uani 0.2 2 d S T P A 2
Ge1 Ge 0.58951(3) 0.750000 0.40577(7) 0.01675(19) Uani 1 2 d S T P A .
Ca1 Ca 0.27410(4) 0.750000 0.51437(9) 0.0161(2) Uani 0.8 2 d S T P A 3
S1 S 0.43866(8) 0.750000 0.25263(17) 0.0198(3) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 0.500000 0.000000 0.02587(19) Uani 0.8 2 d S . P A 2
Ca2 Ca 0.500000 0.500000 0.000000 0.02587(19) Uani 0.2 2 d S . P A 3
S2 S 0.66382(6) 0.97085(10) 0.25132(12) 0.0206(2) Uani 1 1 d . . . . .
S3 S 0.59068(8) 0.750000 0.75648(17) 0.0206(3) Uani 1 2 d S T P . .


_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
Cd1 S1 2.7396(12) . ?
Cd1 S2 2.7686(8) 3_646 ?
Cd1 S2 2.8187(9) 4_465 ?
Cd1 S2 2.7686(8) 5_676 ?
Cd1 S2 2.8187(9) 6_556 ?
Cd1 S3 2.8403(12) 6_557 ?
Ge1 Ge1 0.0000(12) 7_575 ?
Ge1 S1 2.2344(11) . ?
Ge1 S2 2.2252(8) . ?
Ge1 S2 2.2252(8) 7_575 ?
Ge1 S3 2.1772(12) . ?
Ca1 S1 2.7396(12) . ?
Ca1 Ca2 4.1715(6) 2_565 ?
Ca1 Ca2 4.1715(6) 4_465 ?
Ca1 S2 2.8187(9) 4_465 ?
Ca1 S2 2.7686(8) 5_676 ?
Ca1 S2 2.7686(8) 3_646 ?
Ca1 S2 2.8187(9) 6_556 ?
Ca1 S3 2.8403(12) 6_557 ?
S1 Cd2 2.6516(7) . ?
S1 Cd2 2.6516(7) 3_655 ?
S1 Ca2 2.6516(7) . ?
Cd2 S2 2.7035(7) 3_645 ?
Cd2 S2 2.7035(7) 7_575 ?
Cd2 S3 2.7674(8) 1_554 ?
Cd2 S3 2.7674(8) 5_666 ?
Ca2 Ca2 3.9474(2) 3_645 ?
Ca2 S2 2.7035(7) 3_645 ?
Ca2 S2 2.7035(7) 7_575 ?
Ca2 S3 2.7674(8) 1_554 ?
Ca2 S3 2.7674(8) 5_666 ?

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 Cd1 S2 93.99(2) . 5_676 ?
S1 Cd1 S2 94.31(3) . 4_465 ?
S1 Cd1 S2 94.31(3) . 6_556 ?
S1 Cd1 S2 93.99(2) . 3_646 ?
S1 Cd1 S3 173.68(4) . 6_557 ?
S2 Cd1 S2 88.433(14) 3_646 4_465 ?
S2 Cd1 S2 88.433(14) 5_676 6_556 ?
S2 Cd1 S2 76.42(3) 4_465 6_556 ?
S2 Cd1 S2 105.50(4) 5_676 3_646 ?
S2 Cd1 S2 163.22(3) 5_676 4_465 ?
S2 Cd1 S2 163.22(3) 3_646 6_556 ?
S2 Cd1 S3 89.83(2) 5_676 6_557 ?
S2 Cd1 S3 80.74(3) 6_556 6_557 ?
S2 Cd1 S3 89.83(2) 3_646 6_557 ?
S2 Cd1 S3 80.74(3) 4_465 6_557 ?
Ge1 Ge1 S1 0(10) 7_575 . ?
Ge1 Ge1 S2 0(10) 7_575 . ?
Ge1 Ge1 S2 0(10) 7_575 7_575 ?
Ge1 Ge1 S3 0(10) 7_575 . ?
S2 Ge1 S1 102.81(3) 7_575 . ?
S2 Ge1 S1 102.81(3) . . ?
S2 Ge1 S2 103.18(4) 7_575 . ?
S3 Ge1 S1 115.59(4) . . ?
S3 Ge1 S2 115.32(3) . . ?
S3 Ge1 S2 115.32(3) . 7_575 ?
Ge1 Ca1 Ca2 51.563(9) 6_556 2_565 ?
Ge1 Ca1 Ca2 51.563(9) 6_556 4_465 ?
S1 Ca1 Ge1 97.11(3) . 6_556 ?
S1 Ca1 Ca2 134.14(2) . 4_465 ?
S1 Ca1 Ca2 134.14(2) . 2_565 ?
S1 Ca1 S2 94.31(3) . 4_465 ?
S1 Ca1 S2 93.99(2) . 3_646 ?
S1 Ca1 S2 94.31(3) . 6_556 ?
S1 Ca1 S2 93.99(2) . 5_676 ?
S1 Ca1 S3 173.68(4) . 6_557 ?
S2 Ca1 Ge1 126.017(19) 3_646 6_556 ?
S2 Ca1 Ge1 38.241(17) 4_465 6_556 ?
S2 Ca1 Ge1 126.017(19) 5_676 6_556 ?
S2 Ca1 Ge1 38.241(17) 6_556 6_556 ?
S2 Ca1 Ca2 79.53(2) 4_465 4_465 ?
S2 Ca1 Ca2 130.74(2) 3_646 4_465 ?
S2 Ca1 Ca2 84.223(18) 5_676 4_465 ?
S2 Ca1 Ca2 39.912(17) 4_465 2_565 ?
S2 Ca1 Ca2 79.53(2) 6_556 2_565 ?
S2 Ca1 Ca2 39.912(17) 6_556 4_465 ?
S2 Ca1 Ca2 130.74(2) 5_676 2_565 ?
S2 Ca1 Ca2 84.223(18) 3_646 2_565 ?
S2 Ca1 S2 76.42(3) 4_465 6_556 ?
S2 Ca1 S2 88.433(14) 5_676 6_556 ?
S2 Ca1 S2 105.50(4) 5_676 3_646 ?
S2 Ca1 S2 88.433(14) 3_646 4_465 ?
S2 Ca1 S2 163.22(3) 5_676 4_465 ?
S2 Ca1 S2 163.22(3) 3_646 6_556 ?
S2 Ca1 S3 89.83(2) 5_676 6_557 ?
S2 Ca1 S3 80.74(3) 4_465 6_557 ?
S2 Ca1 S3 89.83(2) 3_646 6_557 ?
S2 Ca1 S3 80.74(3) 6_556 6_557 ?
S3 Ca1 Ge1 76.57(3) 6_557 6_556 ?
S3 Ca1 Ca2 41.271(17) 6_557 4_465 ?
S3 Ca1 Ca2 41.271(17) 6_557 2_565 ?
Ge1 S1 Cd1 118.44(4) 7_575 . ?
Ge1 S1 Cd1 118.44(4) . . ?
Ge1 S1 Ge1 0.0 7_575 . ?
Ge1 S1 Ca1 118.44(4) 7_575 . ?
Ge1 S1 Ca1 118.44(4) . . ?
Ge1 S1 Cd2 88.34(3) 7_575 3_655 ?
Ge1 S1 Cd2 88.34(3) . 3_655 ?
Ge1 S1 Cd2 88.34(3) 7_575 . ?
Ge1 S1 Cd2 88.34(3) . . ?
Ge1 S1 Ca2 88.34(3) 7_575 . ?
Ge1 S1 Ca2 88.34(3) . . ?
Cd2 S1 Cd1 126.90(2) 3_655 . ?
Cd2 S1 Cd1 126.90(2) . . ?
Ca2 S1 Ca1 126.90(2) . . ?
S1 Cd2 S1 180.0 . 5_665 ?
S1 Cd2 S2 81.21(3) 5_665 3_645 ?
S1 Cd2 S2 81.21(3) . 7_575 ?
S1 Cd2 S2 98.79(3) . 3_645 ?
S1 Cd2 S2 98.79(3) 5_665 7_575 ?
S1 Cd2 S3 85.90(2) 5_665 5_666 ?
S1 Cd2 S3 94.10(2) . 5_666 ?
S1 Cd2 S3 85.90(2) . 1_554 ?
S1 Cd2 S3 94.10(2) 5_665 1_554 ?
S2 Cd2 S2 180.0 7_575 3_645 ?
S2 Cd2 S3 95.87(3) 7_575 5_666 ?
S2 Cd2 S3 84.13(3) 3_645 5_666 ?
S2 Cd2 S3 84.13(3) 7_575 1_554 ?
S2 Cd2 S3 95.87(3) 3_645 1_554 ?
S3 Cd2 S3 180.0 5_666 1_554 ?
S1 Ca2 Ca1 86.19(2) 5_665 2_564 ?
S1 Ca2 Ca1 93.81(2) . 2_564 ?
S1 Ca2 S1 180.0 . 5_665 ?
S1 Ca2 Ca2 138.102(17) . 3_645 ?
S1 Ca2 Ca2 41.898(17) 5_665 3_645 ?
S1 Ca2 S2 98.79(3) 5_665 7_575 ?
S1 Ca2 S2 81.21(3) 5_665 3_645 ?
S1 Ca2 S2 98.79(3) . 3_645 ?
S1 Ca2 S2 81.21(3) . 7_575 ?
S1 Ca2 S3 94.10(2) . 5_666 ?
S1 Ca2 S3 85.90(2) 5_665 5_666 ?
S1 Ca2 S3 94.10(2) 5_665 1_554 ?
S1 Ca2 S3 85.90(2) . 1_554 ?
S2 Ca2 Ca1 138.013(18) 7_575 2_564 ?
S2 Ca2 Ca1 41.987(18) 3_645 2_564 ?
S2 Ca2 Ca2 85.117(17) 3_645 3_645 ?
S2 Ca2 Ca2 94.883(17) 7_575 3_645 ?
S2 Ca2 S2 180.00(3) 3_645 7_575 ?
S2 Ca2 S3 95.87(3) 7_575 5_666 ?
S2 Ca2 S3 95.87(3) 3_645 1_554 ?
S2 Ca2 S3 84.13(3) 7_575 1_554 ?
S2 Ca2 S3 84.13(3) 3_645 5_666 ?
S3 Ca2 Ca1 42.61(2) 5_666 2_564 ?
S3 Ca2 Ca1 137.39(2) 1_554 2_564 ?
S3 Ca2 Ca2 135.496(16) 1_554 3_645 ?
S3 Ca2 Ca2 44.504(16) 5_666 3_645 ?
S3 Ca2 S3 180.0 5_666 1_554 ?
Ge1 S2 Cd1 122.13(3) . 5_676 ?
Ge1 S2 Cd1 90.12(3) . 6_656 ?
Ge1 S2 Cd1 122.13(3) 7_575 5_676 ?
Ge1 S2 Cd1 90.12(3) 7_575 6_656 ?
Ge1 S2 Ge1 0.00(3) 7_575 . ?
Ge1 S2 Cd2 87.24(3) . 3_655 ?
Ge1 S2 Cd2 87.24(3) 7_575 3_655 ?
Ge1 S3 Cd1 120.47(5) 7_575 6_657 ?
Ge1 S3 Cd1 120.47(5) . 6_657 ?
Ge1 S3 Ge1 0.00(2) 7_575 . ?
Ge1 S3 Cd2 122.89(3) . 1_556 ?
Ge1 S3 Cd2 122.89(3) . 3_656 ?
Ge1 S3 Cd2 122.89(3) 7_575 1_556 ?
Ge1 S3 Cd2 122.89(3) 7_575 3_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
