# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_Sr3MnGe2S8
_database_code_depnum_ccdc_archive 'CCDC 2488264'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2025-11-14 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            'Ge2 Mn S8 Sr3'
_chemical_formula_weight         719.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.5625 1.4257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   13.97941(15)
_cell_length_b                   13.97941(15)
_cell_length_c                   13.97941(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2731.91(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1299
_cell_measurement_theta_min      6.7370
_cell_measurement_theta_max      59.9090

_exptl_crystal_description       Prism
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    25.644
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            1589
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         6.744
_diffrn_reflns_theta_max         59.960
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             469
_reflns_number_gt                453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.874

_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)+(0.0761P)²+4.5100P] 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       0.00014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         469
_refine_ls_number_parameters     24
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.059
_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
Sr Sr 0.5000 0.7500 0.23155(10) 0.0304(5) Uani 1 2 d S T P . .
Mn Mn 0.6250 0.5000 0.2500 0.0132(9) Uani 0.6667 4 d S T P . .
Ge Ge 0.47902(7) 0.52098(7) 0.02098(7) 0.0100(5) Uani 1 3 d S T P . .
S1 S 0.56436(15) 0.41784(16) 0.10677(16) 0.0133(6) Uani 1 1 d . U . . .
S2 S 0.38944(18) 0.61056(18) 0.11056(18) 0.0230(10) Uani 1 3 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
Sr S2 3.0082(19) . ?
Sr S2 3.0082(19) 3_665 ?
Sr S1 3.063(2) 20 ?
Sr S1 3.063(2) 19_565 ?
Sr S1 3.123(2) 46_454 ?
Sr S1 3.123(2) 31_554 ?
Sr S1 3.380(3) 33 ?
Sr S1 3.380(3) 6_565 ?
Sr Ge 3.8392(12) 31_554 ?
Sr Ge 3.8392(12) 19_565 ?
Sr Mn 3.91587(10) 3_665 ?
Sr Mn 3.91587(10) . ?
Mn S1 2.459(2) 6_565 ?
Mn S1 2.459(2) 31_554 ?
Mn S1 2.459(2) 5_655 ?
Mn S1 2.459(2) . ?
Mn Sr 3.91587(10) 31_554 ?
Mn Sr 3.91586(10) 6_565 ?
Mn Sr 3.91586(10) 5_655 ?
Ge S2 2.169(5) . ?
Ge S1 2.223(2) . ?
Ge S1 2.223(2) 40_554 ?
Ge S1 2.223(2) 39 ?
Ge Sr 3.8392(12) 43_554 ?
Ge Sr 3.8392(12) 8_564 ?
Ge Sr 3.8392(12) 5_655 ?
S1 Sr 3.063(2) 43_554 ?
S1 Sr 3.123(2) 5_655 ?
S1 Sr 3.380(3) 6_565 ?
S2 Sr 3.0082(19) 36_454 ?
S2 Sr 3.0082(19) 40_554 ?

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 Sr S2 111.58(8) . 3_665 ?
S2 Sr S1 154.87(8) . 20 ?
S2 Sr S1 74.78(7) 3_665 20 ?
S2 Sr S1 74.78(7) . 19_565 ?
S2 Sr S1 154.87(8) 3_665 19_565 ?
S1 Sr S1 110.27(10) 20 19_565 ?
S2 Sr S1 73.89(7) . 46_454 ?
S2 Sr S1 87.53(9) 3_665 46_454 ?
S1 Sr S1 131.23(7) 20 46_454 ?
S1 Sr S1 70.54(9) 19_565 46_454 ?
S2 Sr S1 87.53(9) . 31_554 ?
S2 Sr S1 73.89(7) 3_665 31_554 ?
S1 Sr S1 70.54(9) 20 31_554 ?
S1 Sr S1 131.23(7) 19_565 31_554 ?
S1 Sr S1 146.87(10) 46_454 31_554 ?
S2 Sr S1 133.56(9) . 33 ?
S2 Sr S1 93.61(4) 3_665 33 ?
S1 Sr S1 67.53(3) 20 33 ?
S1 Sr S1 67.53(3) 19_565 33 ?
S1 Sr S1 68.76(7) 46_454 33 ?
S1 Sr S1 138.04(8) 31_554 33 ?
S2 Sr S1 93.61(4) . 6_565 ?
S2 Sr S1 133.56(9) 3_665 6_565 ?
S1 Sr S1 67.53(3) 20 6_565 ?
S1 Sr S1 67.53(3) 19_565 6_565 ?
S1 Sr S1 138.04(8) 46_454 6_565 ?
S1 Sr S1 68.76(7) 31_554 6_565 ?
S1 Sr S1 96.06(8) 33 6_565 ?
S2 Sr Ge 122.56(8) . 31_554 ?
S2 Sr Ge 67.87(8) 3_665 31_554 ?
S1 Sr Ge 35.36(5) 20 31_554 ?
S1 Sr Ge 130.65(6) 19_565 31_554 ?
S1 Sr Ge 153.80(5) 46_454 31_554 ?
S1 Sr Ge 35.38(4) 31_554 31_554 ?
S1 Sr Ge 102.69(4) 33 31_554 ?
S1 Sr Ge 65.69(4) 6_565 31_554 ?
S2 Sr Ge 67.87(8) . 19_565 ?
S2 Sr Ge 122.56(8) 3_665 19_565 ?
S1 Sr Ge 130.65(6) 20 19_565 ?
S1 Sr Ge 35.36(5) 19_565 19_565 ?
S1 Sr Ge 35.38(4) 46_454 19_565 ?
S1 Sr Ge 153.80(5) 31_554 19_565 ?
S1 Sr Ge 65.69(4) 33 19_565 ?
S1 Sr Ge 102.69(4) 6_565 19_565 ?
Ge Sr Ge 163.49(5) 31_554 19_565 ?
S2 Sr Mn 112.71(6) . 3_665 ?
S2 Sr Mn 71.82(5) 3_665 3_665 ?
S1 Sr Mn 92.41(4) 20 3_665 ?
S1 Sr Mn 83.26(4) 19_565 3_665 ?
S1 Sr Mn 38.88(4) 46_454 3_665 ?
S1 Sr Mn 144.69(4) 31_554 3_665 ?
S1 Sr Mn 38.52(4) 33 3_665 ?
S1 Sr Mn 133.97(5) 6_565 3_665 ?
Ge Sr Mn 119.935(14) 31_554 3_665 ?
Ge Sr Mn 58.807(14) 19_565 3_665 ?
S2 Sr Mn 71.82(5) . . ?
S2 Sr Mn 112.71(6) 3_665 . ?
S1 Sr Mn 83.26(4) 20 . ?
S1 Sr Mn 92.41(4) 19_565 . ?
S1 Sr Mn 144.69(4) 46_454 . ?
S1 Sr Mn 38.88(4) 31_554 . ?
S1 Sr Mn 133.97(5) 33 . ?
S1 Sr Mn 38.52(4) 6_565 . ?
Ge Sr Mn 58.807(14) 31_554 . ?
Ge Sr Mn 119.935(14) 19_565 . ?
Mn Sr Mn 172.45(4) 3_665 . ?
S1 Mn S1 96.83(3) 6_565 31_554 ?
S1 Mn S1 96.83(3) 6_565 5_655 ?
S1 Mn S1 139.67(10) 31_554 5_655 ?
S1 Mn S1 139.67(10) 6_565 . ?
S1 Mn S1 96.83(3) 31_554 . ?
S1 Mn S1 96.83(3) 5_655 . ?
S1 Mn Sr 52.87(5) 6_565 31_554 ?
S1 Mn Sr 102.09(6) 31_554 31_554 ?
S1 Mn Sr 58.86(6) 5_655 31_554 ?
S1 Mn Sr 155.69(6) . 31_554 ?
S1 Mn Sr 102.09(6) 6_565 6_565 ?
S1 Mn Sr 155.69(6) 31_554 6_565 ?
S1 Mn Sr 52.87(5) 5_655 6_565 ?
S1 Mn Sr 58.86(6) . 6_565 ?
Sr Mn Sr 101.486(1) 31_554 6_565 ?
S1 Mn Sr 155.69(6) 6_565 5_655 ?
S1 Mn Sr 58.86(6) 31_554 5_655 ?
S1 Mn Sr 102.09(6) 5_655 5_655 ?
S1 Mn Sr 52.87(5) . 5_655 ?
Sr Mn Sr 126.994(2) 31_554 5_655 ?
Sr Mn Sr 101.486(1) 6_565 5_655 ?
S1 Mn Sr 58.86(6) 6_565 . ?
S1 Mn Sr 52.87(5) 31_554 . ?
S1 Mn Sr 155.69(6) 5_655 . ?
S1 Mn Sr 102.09(6) . . ?
Sr Mn Sr 101.487(1) 31_554 . ?
Sr Mn Sr 126.994(1) 6_565 . ?
Sr Mn Sr 101.486(1) 5_655 . ?
S2 Ge S1 111.89(7) . . ?
S2 Ge S1 111.89(7) . 40_554 ?
S1 Ge S1 106.95(7) . 40_554 ?
S2 Ge S1 111.89(7) . 39 ?
S1 Ge S1 106.95(7) . 39 ?
S1 Ge S1 106.95(7) 40_554 39 ?
S2 Ge Sr 134.16(2) . 43_554 ?
S1 Ge Sr 52.88(6) . 43_554 ?
S1 Ge Sr 54.45(6) 40_554 43_554 ?
S1 Ge Sr 113.94(8) 39 43_554 ?
S2 Ge Sr 134.16(2) . 8_564 ?
S1 Ge Sr 113.94(8) . 8_564 ?
S1 Ge Sr 52.88(6) 40_554 8_564 ?
S1 Ge Sr 54.45(6) 39 8_564 ?
Sr Ge Sr 76.82(3) 43_554 8_564 ?
S2 Ge Sr 134.16(2) . 5_655 ?
S1 Ge Sr 54.45(6) . 5_655 ?
S1 Ge Sr 113.94(8) 40_554 5_655 ?
S1 Ge Sr 52.88(6) 39 5_655 ?
Sr Ge Sr 76.82(3) 43_554 5_655 ?
Sr Ge Sr 76.82(3) 8_564 5_655 ?
Ge S1 Mn 108.75(9) . . ?
Ge S1 Sr 91.77(8) . 43_554 ?
Mn S1 Sr 157.60(10) . 43_554 ?
Ge S1 Sr 90.18(8) . 5_655 ?
Mn S1 Sr 88.25(6) . 5_655 ?
Sr S1 Sr 100.92(7) 43_554 5_655 ?
Ge S1 Sr 131.94(9) . 6_565 ?
Mn S1 Sr 82.62(7) . 6_565 ?
Sr S1 Sr 76.83(6) 43_554 6_565 ?
Sr S1 Sr 137.62(8) 5_655 6_565 ?
Ge S2 Sr 113.71(8) . . ?
Ge S2 Sr 113.71(8) . 36_454 ?
Sr S2 Sr 104.92(9) . 36_454 ?
Ge S2 Sr 113.71(8) . 40_554 ?
Sr S2 Sr 104.92(9) . 40_554 ?
Sr S2 Sr 104.92(9) 36_454 40_554 ?


_refine_diff_density_max         0.847
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.214



