# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.25505/fiz.icsd.cc2lng7z
_database_code_depnum_ccdc_archive 'CCDC 2402941'
loop_
_audit_author_name
_audit_author_address
'Deman Kong'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ga4 O2 S12 Sn2 Sr4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1283.46
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5281(11)
_cell_length_b                   9.5281(11)
_cell_length_c                   6.2183(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     564.53(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    814
_cell_measurement_theta_min      3.276
_cell_measurement_theta_max      27.8145
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.775
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    17.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2
_exptl_absorpt_correction_T_max  0.2641
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            3789
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             702
_reflns_number_gt                643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX3 2018.7-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0290P)²+8.8328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         702
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_restrained_S_all      0.821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_abs_structure_details 
;
 Flack x determined using 236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Sr1 Sr 0.84782(10) 0.34782(10) -0.0128(2) 0.0171(4) Uani 1 2 d S T P . .
Ga1 Ga 0.87244(10) 0.62756(10) 0.5591(2) 0.0121(4) Uani 0.668(15) 2 d S T P . .
Sn1 Sn 0.87244(10) 0.62756(10) 0.5591(2) 0.0121(4) Uani 0.332(15) 2 d S T P . .
Sn2 Sn 0.500000 0.500000 0.500000 0.0118(6) Uani 0.338(19) 4 d S T P . .
Ga2 Ga 0.500000 0.500000 0.500000 0.0118(6) Uani 0.662(19) 4 d S T P . .
S1 S 0.8627(3) 0.6373(3) 0.2025(6) 0.0161(8) Uani 1 2 d S T P . .
S2 S 0.6680(3) 0.5684(3) 0.7436(4) 0.0145(6) Uani 1 1 d . . . . .
O1 O 1.000000 0.500000 0.700(2) 0.014(3) Uani 1 4 d S T P . .


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
Sr1 O1 2.719(9) 1_554 ?
Sr1 S1 3.070(3) . ?
Sr1 S1 3.070(3) 2_765 ?
Sr1 S1 3.072(4) 3_565 ?
Sr1 S2 3.106(3) 8_544 ?
Sr1 S2 3.106(3) 1_554 ?
Sr1 S2 3.148(3) 5_646 ?
Sr1 S2 3.148(3) 3_566 ?
Sr1 Ga1 3.7740(18) 1_554 ?
Sr1 Ga1 3.7740(18) 2_764 ?
Sr1 Sr1 4.101(3) 2_765 ?
Ga1 O1 1.929(7) . ?
Ga1 S1 2.221(4) . ?
Ga1 S2 2.330(3) 7_665 ?
Ga1 S2 2.330(3) . ?
Ga2 S2 2.298(3) . ?
Ga2 S2 2.298(3) 2_665 ?
Ga2 S2 2.298(3) 3_566 ?
Ga2 S2 2.298(3) 4_656 ?

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
O1 Sr1 S1 77.46(18) 1_554 . ?
O1 Sr1 S1 77.46(18) 1_554 2_765 ?
S1 Sr1 S1 74.15(13) . 2_765 ?
O1 Sr1 S1 116.4(2) 1_554 3_565 ?
S1 Sr1 S1 141.66(6) . 3_565 ?
S1 Sr1 S1 141.66(6) 2_765 3_565 ?
O1 Sr1 S2 67.23(10) 1_554 8_544 ?
S1 Sr1 S2 132.63(9) . 8_544 ?
S1 Sr1 S2 68.29(9) 2_765 8_544 ?
S1 Sr1 S2 83.94(7) 3_565 8_544 ?
O1 Sr1 S2 67.23(10) 1_554 1_554 ?
S1 Sr1 S2 68.29(9) . 1_554 ?
S1 Sr1 S2 132.63(9) 2_765 1_554 ?
S1 Sr1 S2 83.94(7) 3_565 1_554 ?
S2 Sr1 S2 120.58(11) 8_544 1_554 ?
O1 Sr1 S2 145.65(5) 1_554 5_646 ?
S1 Sr1 S2 122.00(9) . 5_646 ?
S1 Sr1 S2 81.37(7) 2_765 5_646 ?
S1 Sr1 S2 67.73(8) 3_565 5_646 ?
S2 Sr1 S2 79.94(10) 8_544 5_646 ?
S2 Sr1 S2 143.62(5) 1_554 5_646 ?
O1 Sr1 S2 145.65(5) 1_554 3_566 ?
S1 Sr1 S2 81.37(7) . 3_566 ?
S1 Sr1 S2 122.00(9) 2_765 3_566 ?
S1 Sr1 S2 67.73(8) 3_565 3_566 ?
S2 Sr1 S2 143.62(5) 8_544 3_566 ?
S2 Sr1 S2 79.94(10) 1_554 3_566 ?
S2 Sr1 S2 68.67(10) 5_646 3_566 ?
O1 Sr1 Ga1 29.20(8) 1_554 1_554 ?
S1 Sr1 Ga1 70.74(7) . 1_554 ?
S1 Sr1 Ga1 102.67(6) 2_765 1_554 ?
S1 Sr1 Ga1 103.35(7) 3_565 1_554 ?
S2 Sr1 Ga1 90.21(6) 8_544 1_554 ?
S2 Sr1 Ga1 38.04(6) 1_554 1_554 ?
S2 Sr1 Ga1 167.20(7) 5_646 1_554 ?
S2 Sr1 Ga1 117.48(5) 3_566 1_554 ?
O1 Sr1 Ga1 29.20(8) 1_554 2_764 ?
S1 Sr1 Ga1 102.67(6) . 2_764 ?
S1 Sr1 Ga1 70.74(7) 2_765 2_764 ?
S1 Sr1 Ga1 103.35(7) 3_565 2_764 ?
S2 Sr1 Ga1 38.04(6) 8_544 2_764 ?
S2 Sr1 Ga1 90.21(6) 1_554 2_764 ?
S2 Sr1 Ga1 117.48(5) 5_646 2_764 ?
S2 Sr1 Ga1 167.20(7) 3_566 2_764 ?
Ga1 Sr1 Ga1 54.18(4) 1_554 2_764 ?
O1 Sr1 Sr1 41.1(2) 1_554 2_765 ?
S1 Sr1 Sr1 48.09(5) . 2_765 ?
S1 Sr1 Sr1 48.09(5) 2_765 2_765 ?
S1 Sr1 Sr1 157.42(7) 3_565 2_765 ?
S2 Sr1 Sr1 84.93(6) 8_544 2_765 ?
S2 Sr1 Sr1 84.93(6) 1_554 2_765 ?
S2 Sr1 Sr1 129.17(6) 5_646 2_765 ?
S2 Sr1 Sr1 129.17(6) 3_566 2_765 ?
Ga1 Sr1 Sr1 57.09(2) 1_554 2_765 ?
Ga1 Sr1 Sr1 57.09(2) 2_764 2_765 ?
O1 Ga1 S1 120.4(4) . . ?
O1 Ga1 S2 98.7(3) . 7_665 ?
S1 Ga1 S2 117.80(10) . 7_665 ?
O1 Ga1 S2 98.7(3) . . ?
S1 Ga1 S2 117.80(10) . . ?
S2 Ga1 S2 99.32(15) 7_665 . ?
O1 Ga1 Sr1 43.5(2) . 2_766 ?
S1 Ga1 Sr1 136.97(7) . 2_766 ?
S2 Ga1 Sr1 55.26(7) 7_665 2_766 ?
S2 Ga1 Sr1 104.98(8) . 2_766 ?
O1 Ga1 Sr1 43.5(2) . 1_556 ?
S1 Ga1 Sr1 136.97(7) . 1_556 ?
S2 Ga1 Sr1 104.98(8) 7_665 1_556 ?
S2 Ga1 Sr1 55.26(7) . 1_556 ?
Sr1 Ga1 Sr1 65.82(5) 2_766 1_556 ?
S2 Ga2 S2 97.54(13) . 2_665 ?
S2 Ga2 S2 115.74(7) . 3_566 ?
S2 Ga2 S2 115.74(7) 2_665 3_566 ?
S2 Ga2 S2 115.74(7) . 4_656 ?
S2 Ga2 S2 115.74(7) 2_665 4_656 ?
S2 Ga2 S2 97.54(13) 3_566 4_656 ?
Ga1 S1 Sr1 113.56(12) . . ?
Ga1 S1 Sr1 113.56(12) . 2_765 ?
Sr1 S1 Sr1 83.83(11) . 2_765 ?
Ga1 S1 Sr1 115.98(16) . 4_655 ?
Sr1 S1 Sr1 112.90(9) . 4_655 ?
Sr1 S1 Sr1 112.90(9) 2_765 4_655 ?
Ga2 S2 Ga1 109.06(11) . . ?
Ga2 S2 Sr1 120.90(11) . 1_556 ?
Ga1 S2 Sr1 86.70(10) . 1_556 ?
Ga2 S2 Sr1 123.86(11) . 4_656 ?
Ga1 S2 Sr1 95.59(10) . 4_656 ?
Sr1 S2 Sr1 109.83(8) 1_556 4_656 ?
Ga1 O1 Ga1 126.0(8) 2_765 . ?
Ga1 O1 Sr1 107.35(15) 2_765 2_766 ?
Ga1 O1 Sr1 107.35(15) . 2_766 ?
Ga1 O1 Sr1 107.35(15) 2_765 1_556 ?
Ga1 O1 Sr1 107.35(15) . 1_556 ?
Sr1 O1 Sr1 97.9(5) 2_766 1_556 ?

####################################################################### 
# 
# 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_a_CCDC1
_audit_block_doi                 10.25505/fiz.icsd.cc2lng80
_database_code_depnum_ccdc_archive 'CCDC 2402942'
loop_
_audit_author_name
_audit_author_address
'Deman Kong'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Mg1.95 O2 S12 Sn4.05 Sr4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1295.55
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5344(17)
_cell_length_b                   9.5344(17)
_cell_length_c                   6.2123(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     564.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    397
_cell_measurement_theta_min      3.2795
_cell_measurement_theta_max      24.941
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.809
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    14.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.151927
_exptl_absorpt_correction_T_max  0.261643
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            707
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             656
_reflns_number_gt                561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.555
_reflns_Friedel_fraction_max     0.833
_reflns_Friedel_fraction_full    0.818
_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.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-15 && APEX3 2018.7-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.5618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         656
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0043(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.59(5)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.33065
_twin_individual_twin_matrix_12  1.0446
_twin_individual_twin_matrix_13  -0.65377
_twin_individual_twin_matrix_21  -0.18043
_twin_individual_twin_matrix_22  -1.11354
_twin_individual_twin_matrix_23  -0.6641
_twin_individual_twin_matrix_31  -0.60358
_twin_individual_twin_matrix_32  -0.10163
_twin_individual_twin_matrix_33  0.23633

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Sr1 Sr 0.15212(17) 0.65212(17) 1.0131(4) 0.0223(7) Uani 1 2 d S T P . .
S1 S 0.1373(5) 0.3627(5) 0.7973(8) 0.0203(13) Uani 1 2 d S T P . .
S2 S 0.3322(5) 0.4312(5) 0.2561(6) 0.0199(10) Uani 1 1 d . . . . .
O1 O 0.000000 0.500000 0.303(3) 0.026(6) Uani 1 4 d S T P . .
Sn1 Sn 0.12726(16) 0.37274(16) 0.4408(3) 0.0166(7) Uani 0.677(9) 2 d S T P . .
Sn2 Sn 0.500000 0.500000 0.500000 0.0153(9) Uani 0.668(11) 4 d S T P . .
Mg1 Mg 0.12726(16) 0.37274(16) 0.4408(3) 0.0166(7) Uani 0.323(9) 2 d S T P . .
Mg2 Mg 0.500000 0.500000 0.500000 0.0153(9) Uani 0.332(11) 4 d S T P . .


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
Sr1 O1 2.732(14) 1_556 ?
Sr1 S1 3.074(6) 3_567 ?
Sr1 S1 3.071(5) . ?
Sr1 S1 3.071(5) 2_565 ?
Sr1 S2 3.108(5) 8_456 ?
Sr1 S2 3.108(5) 1_556 ?
Sr1 S2 3.146(5) 3_566 ?
Sr1 S2 3.146(5) 5_556 ?
Sr1 Sn1 3.770(3) 2_566 ?
Sr1 Sn1 3.770(3) 1_556 ?
Sr1 Mg1 4.099(3) 3_566 ?
Sr1 Sr1 4.102(5) 2_565 ?
S1 Sn1 2.218(5) . ?
S2 Sn2 2.299(4) . ?
S2 Sn1 2.334(5) . ?
O1 Sn1 1.916(10) . ?
O1 Sn1 1.917(10) 2_565 ?

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
O1 Sr1 S1 116.1(4) 1_556 3_567 ?
O1 Sr1 S1 77.7(3) 1_556 . ?
S1 Sr1 S1 141.65(9) 3_567 . ?
O1 Sr1 S1 77.7(3) 1_556 2_565 ?
S1 Sr1 S1 141.65(9) 3_567 2_565 ?
S1 Sr1 S1 74.1(2) . 2_565 ?
O1 Sr1 S2 67.22(14) 1_556 8_456 ?
S1 Sr1 S2 84.02(11) 3_567 8_456 ?
S1 Sr1 S2 132.61(14) . 8_456 ?
S1 Sr1 S2 68.20(13) 2_565 8_456 ?
O1 Sr1 S2 67.22(15) 1_556 1_556 ?
S1 Sr1 S2 84.02(11) 3_567 1_556 ?
S1 Sr1 S2 68.20(13) . 1_556 ?
S1 Sr1 S2 132.61(14) 2_565 1_556 ?
S2 Sr1 S2 120.84(17) 8_456 1_556 ?
O1 Sr1 S2 145.62(8) 1_556 3_566 ?
S1 Sr1 S2 67.68(12) 3_567 3_566 ?
S1 Sr1 S2 81.36(12) . 3_566 ?
S1 Sr1 S2 122.01(14) 2_565 3_566 ?
S2 Sr1 S2 143.60(9) 8_456 3_566 ?
S2 Sr1 S2 79.82(16) 1_556 3_566 ?
O1 Sr1 S2 145.62(9) 1_556 5_556 ?
S1 Sr1 S2 67.68(12) 3_567 5_556 ?
S1 Sr1 S2 122.01(14) . 5_556 ?
S1 Sr1 S2 81.36(12) 2_565 5_556 ?
S2 Sr1 S2 79.82(16) 8_456 5_556 ?
S2 Sr1 S2 143.60(9) 1_556 5_556 ?
S2 Sr1 S2 68.72(17) 3_566 5_556 ?
O1 Sr1 Sn1 29.07(12) 1_556 2_566 ?
S1 Sr1 Sn1 103.44(11) 3_567 2_566 ?
S1 Sr1 Sn1 102.63(10) . 2_566 ?
S1 Sr1 Sn1 70.73(10) 2_565 2_566 ?
S2 Sr1 Sn1 38.15(9) 8_456 2_566 ?
S2 Sr1 Sn1 90.31(10) 1_556 2_566 ?
S2 Sr1 Sn1 167.20(11) 3_566 2_566 ?
S2 Sr1 Sn1 117.48(8) 5_556 2_566 ?
O1 Sr1 Sn1 29.07(13) 1_556 1_556 ?
S1 Sr1 Sn1 103.44(11) 3_567 1_556 ?
S1 Sr1 Sn1 70.73(10) . 1_556 ?
S1 Sr1 Sn1 102.63(10) 2_565 1_556 ?
S2 Sr1 Sn1 90.31(10) 8_456 1_556 ?
S2 Sr1 Sn1 38.15(9) 1_556 1_556 ?
S2 Sr1 Sn1 117.48(8) 3_566 1_556 ?
S2 Sr1 Sn1 167.20(11) 5_556 1_556 ?
Sn1 Sr1 Sn1 54.15(7) 2_566 1_556 ?
O1 Sr1 Mg1 177.9(4) 1_556 3_566 ?
S1 Sr1 Mg1 66.00(11) 3_567 3_566 ?
S1 Sr1 Mg1 100.62(10) . 3_566 ?
S1 Sr1 Mg1 100.62(10) 2_565 3_566 ?
S2 Sr1 Mg1 113.48(9) 8_456 3_566 ?
S2 Sr1 Mg1 113.48(9) 1_556 3_566 ?
S2 Sr1 Mg1 34.51(8) 3_566 3_566 ?
S2 Sr1 Mg1 34.51(8) 5_556 3_566 ?
Sn1 Sr1 Mg1 151.61(3) 2_566 3_566 ?
Sn1 Sr1 Mg1 151.61(3) 1_556 3_566 ?
O1 Sr1 Sr1 41.3(3) 1_556 2_565 ?
S1 Sr1 Sr1 157.47(11) 3_567 2_565 ?
S1 Sr1 Sr1 48.09(8) . 2_565 ?
S1 Sr1 Sr1 48.09(8) 2_565 2_565 ?
S2 Sr1 Sr1 84.91(9) 8_456 2_565 ?
S2 Sr1 Sr1 84.91(9) 1_556 2_565 ?
S2 Sr1 Sr1 129.18(9) 3_566 2_565 ?
S2 Sr1 Sr1 129.18(9) 5_556 2_565 ?
Sn1 Sr1 Sr1 57.04(4) 2_566 2_565 ?
Sn1 Sr1 Sr1 57.04(4) 1_556 2_565 ?
Mg1 Sr1 Sr1 136.53(4) 3_566 2_565 ?
Sn1 S1 Sr1 116.0(2) . 4_657 ?
Sn1 S1 Sr1 113.52(18) . . ?
Sr1 S1 Sr1 112.92(13) 4_657 . ?
Sn1 S1 Sr1 113.52(18) . 2_565 ?
Sr1 S1 Sr1 112.92(13) 4_657 2_565 ?
Sr1 S1 Sr1 83.81(17) . 2_565 ?
Sn2 S2 Sn1 109.06(17) . . ?
Sn2 S2 Sr1 120.73(18) . 1_554 ?
Sn1 S2 Sr1 86.47(16) . 1_554 ?
Sn2 S2 Sr1 123.95(19) . 4_656 ?
Sn1 S2 Sr1 95.70(15) . 4_656 ?
Sr1 S2 Sr1 109.96(13) 1_554 4_656 ?
Sn1 O1 Sn1 127.1(11) . 2_565 ?
Sn1 O1 Sr1 107.1(2) . 2_564 ?
Sn1 O1 Sr1 107.1(2) 2_565 2_564 ?
Sn1 O1 Sr1 107.1(2) . 1_554 ?
Sn1 O1 Sr1 107.1(2) 2_565 1_554 ?
Sr1 O1 Sr1 97.3(7) 2_564 1_554 ?
O1 Sn1 S1 119.9(6) . . ?
O1 Sn1 S2 99.2(4) . . ?
S1 Sn1 S2 117.73(16) . . ?
O1 Sn1 S2 99.2(4) . 7 ?
S1 Sn1 S2 117.73(15) . 7 ?
S2 Sn1 S2 99.1(2) . 7 ?
O1 Sn1 Sr1 43.8(4) . 2_564 ?
S1 Sn1 Sr1 136.99(12) . 2_564 ?
S2 Sn1 Sr1 105.06(13) . 2_564 ?
S2 Sn1 Sr1 55.38(12) 7 2_564 ?
O1 Sn1 Sr1 43.8(4) . 1_554 ?
S1 Sn1 Sr1 136.99(12) . 1_554 ?
S2 Sn1 Sr1 55.38(12) . 1_554 ?
S2 Sn1 Sr1 105.06(13) 7 1_554 ?
Sr1 Sn1 Sr1 65.92(8) 2_564 1_554 ?
S2 Sn2 S2 97.5(2) 3_566 4_656 ?
S2 Sn2 S2 115.74(12) 3_566 2_665 ?
S2 Sn2 S2 115.74(12) 4_656 2_665 ?
S2 Sn2 S2 115.74(12) 3_566 . ?
S2 Sn2 S2 115.74(12) 4_656 . ?
S2 Sn2 S2 97.5(2) 2_665 . ?

