# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SrCdSiS4
_database_code_depnum_ccdc_archive 'CCDC 2167628'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-08-26 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            'Cd S4 Si Sr'
_chemical_formula_weight         356.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

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

_cell_length_a                   10.2821(7)
_cell_length_b                   10.1551(9)
_cell_length_c                   6.3699(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     665.12(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1371
_cell_measurement_theta_min      1.9783
_cell_measurement_theta_max      28.7559

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.559
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    12.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8162
_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            3162
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.776
_diffrn_reflns_theta_max         24.974
_diffrn_reflns_theta_full        24.974
_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 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             610
_reflns_number_gt                608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.940

_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)+(0.0321P)²+3.4781P] 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       0.039(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         610
_refine_ls_number_parameters     40
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.203
_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 0.0000 0.0000 0.00000(19) 0.0165(4) Uani 1 2 d S T P . .
Cd Cd 0.7500 0.83086(9) 0.44297(15) 0.0251(4) Uani 1 2 d S T P . .
Si Si 0.7500 0.7178(3) 0.9879(5) 0.0124(7) Uani 1 2 d S T P . .
S1 S 0.4166(2) 0.7754(2) 0.6887(3) 0.0165(5) Uani 1 1 d . . . . .
S2 S 0.7500 0.8972(3) 0.8119(4) 0.0150(7) Uani 1 2 d S T P . .
S3 S 0.7500 0.5662(2) 0.7620(5) 0.0171(7) 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
Sr S2 3.0220(16) 1_444 ?
Sr S2 3.0220(16) 2_664 ?
Sr S3 3.1376(18) 6_654 ?
Sr S3 3.1376(18) 5_444 ?
Sr S1 3.142(2) 4_544 ?
Sr S1 3.142(2) 3_464 ?
Sr S1 3.163(2) 8_544 ?
Sr S1 3.163(2) 7_454 ?
Cd S2 2.445(3) . ?
Cd S1 2.593(2) 6_664 ?
Cd S1 2.593(2) 7_564 ?
Cd S3 2.654(3) 5_554 ?
Cd Si 3.118(4) 1_554 ?
Si S3 2.107(4) . ?
Si S1 2.139(3) 7_565 ?
Si S1 2.139(3) 6_665 ?
Si S2 2.140(4) . ?
Si Cd 3.118(4) 1_556 ?
S1 Si 2.139(3) 6_664 ?
S1 Cd 2.593(2) 6_665 ?
S1 Sr 3.142(2) 3_566 ?
S1 Sr 3.163(2) 7 ?
S2 Sr 3.0220(16) 1_666 ?
S2 Sr 3.0220(16) 3_566 ?
S3 Cd 2.654(3) 5_545 ?
S3 Sr 3.1375(18) 7 ?
S3 Sr 3.1375(18) 5_655 ?

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 133.27(11) 1_444 2_664 ?
S2 Sr S3 146.49(7) 1_444 6_654 ?
S2 Sr S3 65.67(6) 2_664 6_654 ?
S2 Sr S3 65.67(6) 1_444 5_444 ?
S2 Sr S3 146.49(7) 2_664 5_444 ?
S3 Sr S3 115.74(10) 6_654 5_444 ?
S2 Sr S1 74.41(7) 1_444 4_544 ?
S2 Sr S1 76.59(7) 2_664 4_544 ?
S3 Sr S1 87.50(6) 6_654 4_544 ?
S3 Sr S1 135.64(6) 5_444 4_544 ?
S2 Sr S1 76.59(7) 1_444 3_464 ?
S2 Sr S1 74.41(7) 2_664 3_464 ?
S3 Sr S1 135.64(6) 6_654 3_464 ?
S3 Sr S1 87.50(6) 5_444 3_464 ?
S1 Sr S1 101.72(9) 4_544 3_464 ?
S2 Sr S1 133.37(6) 1_444 8_544 ?
S2 Sr S1 67.34(6) 2_664 8_544 ?
S3 Sr S1 76.42(7) 6_654 8_544 ?
S3 Sr S1 80.24(6) 5_444 8_544 ?
S1 Sr S1 143.88(8) 4_544 8_544 ?
S1 Sr S1 70.85(3) 3_464 8_544 ?
S2 Sr S1 67.34(6) 1_444 7_454 ?
S2 Sr S1 133.37(6) 2_664 7_454 ?
S3 Sr S1 80.24(6) 6_654 7_454 ?
S3 Sr S1 76.42(7) 5_444 7_454 ?
S1 Sr S1 70.85(3) 4_544 7_454 ?
S1 Sr S1 143.88(8) 3_464 7_454 ?
S1 Sr S1 135.33(9) 8_544 7_454 ?
S2 Cd S1 135.67(6) . 6_664 ?
S2 Cd S1 135.67(6) . 7_564 ?
S1 Cd S1 82.70(10) 6_664 7_564 ?
S2 Cd S3 99.74(10) . 5_554 ?
S1 Cd S3 95.94(7) 6_664 5_554 ?
S1 Cd S3 95.94(7) 7_564 5_554 ?
S2 Cd Si 174.40(10) . 1_554 ?
S1 Cd Si 42.77(5) 6_664 1_554 ?
S1 Cd Si 42.77(5) 7_564 1_554 ?
S3 Cd Si 85.86(9) 5_554 1_554 ?
S3 Si S1 115.60(12) . 7_565 ?
S3 Si S1 115.60(12) . 6_665 ?
S1 Si S1 106.41(18) 7_565 6_665 ?
S3 Si S2 105.33(19) . . ?
S1 Si S2 106.61(13) 7_565 . ?
S1 Si S2 106.61(13) 6_665 . ?
S3 Si Cd 154.69(17) . 1_556 ?
S1 Si Cd 55.39(10) 7_565 1_556 ?
S1 Si Cd 55.39(10) 6_665 1_556 ?
S2 Si Cd 99.99(14) . 1_556 ?
Si S1 Cd 81.84(10) 6_664 6_665 ?
Si S1 Sr 124.94(12) 6_664 3_566 ?
Cd S1 Sr 95.06(7) 6_665 3_566 ?
Si S1 Sr 91.06(11) 6_664 7 ?
Cd S1 Sr 92.78(7) 6_665 7 ?
Sr S1 Sr 143.89(8) 3_566 7 ?
Si S2 Cd 105.59(15) . . ?
Si S2 Sr 94.95(9) . 1_666 ?
Cd S2 Sr 118.45(6) . 1_666 ?
Si S2 Sr 94.95(8) . 3_566 ?
Cd S2 Sr 118.45(6) . 3_566 ?
Sr S2 Sr 116.55(10) 1_666 3_566 ?
Si S3 Cd 111.17(15) . 5_545 ?
Si S3 Sr 121.32(5) . 7 ?
Cd S3 Sr 92.18(6) 5_545 7 ?
Si S3 Sr 121.32(6) . 5_655 ?
Cd S3 Sr 92.18(6) 5_545 5_655 ?
Sr S3 Sr 110.03(9) 7 5_655 ?


_refine_diff_density_max         0.809
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_SrGa2S4
_database_code_depnum_ccdc_archive 'CCDC 2168083'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-08-26 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            'Ga2 S4 Sr'
_chemical_formula_weight         355.30

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

_cell_length_a                   12.2216(5)
_cell_length_b                   20.5008(9)
_cell_length_c                   20.8426(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5222.2(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15352
_cell_measurement_theta_min      2.0060
_cell_measurement_theta_max      34.5160

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.615
_exptl_crystal_F_000             5248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    17.481
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28684
_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            28085
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         34.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2695
_reflns_number_gt                2097
_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)+(0.0276P)²+31.1362P] 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         2695
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_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
Sr1 Sr 0.8750 0.3750 0.62685(2) 0.01154(9) Uani 1 2 d S T P . .
Sr2 Sr 0.6250 0.6250 0.6250 0.01110(10) Uani 1 4 d S T P . .
Sr3 Sr 0.3750 0.3750 0.8750 0.01104(10) Uani 1 4 d S T P . .
Ga1 Ga 0.37362(2) 0.51258(2) 0.74942(2) 0.00896(6) Uani 1 1 d . . . . .
Ga2 Ga 0.66403(2) 0.44634(2) 0.74984(2) 0.00917(6) Uani 1 1 d . . . . .
S1 S 0.49464(4) 0.59489(3) 0.74888(4) 0.01004(9) Uani 1 1 d . . . . .
S2 S 0.48491(4) 0.42197(2) 0.74897(3) 0.00918(9) Uani 1 1 d . . . . .
S3 S 0.25159(6) 0.50054(3) 0.83226(3) 0.00990(9) Uani 1 1 d . . . . .
S4 S 0.75071(7) 0.49983(3) 0.66738(3) 0.00993(9) 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
Sr1 S4 3.0936(7) . ?
Sr1 S4 3.0936(7) 2_655 ?
Sr1 S2 3.0999(7) 11 ?
Sr1 S2 3.0999(7) 12 ?
Sr1 S1 3.1030(7) 25_666 ?
Sr1 S1 3.1030(7) 22_656 ?
Sr1 S3 3.1254(7) 24_655 ?
Sr1 S3 3.1254(7) 27_665 ?
Sr1 Ga1 3.8578(3) 12 ?
Sr1 Ga1 3.8578(3) 11 ?
Sr2 S1 3.0961(7) 14 ?
Sr2 S1 3.0961(7) 8 ?
Sr2 S1 3.0961(7) 11 ?
Sr2 S1 3.0961(7) . ?
Sr2 S4 3.1185(7) 11 ?
Sr2 S4 3.1185(7) 8 ?
Sr2 S4 3.1185(7) 14 ?
Sr2 S4 3.1185(7) . ?
Sr3 S2 3.1034(7) . ?
Sr3 S2 3.1035(7) 2 ?
Sr3 S2 3.1035(7) 4_556 ?
Sr3 S2 3.1035(7) 3_556 ?
Sr3 S3 3.1132(7) . ?
Sr3 S3 3.1132(7) 3_556 ?
Sr3 S3 3.1132(7) 4_556 ?
Sr3 S3 3.1132(7) 2 ?
Sr3 Ga1 3.8480(3) . ?
Sr3 Ga1 3.8480(3) 3_556 ?
Sr3 Ga1 3.8480(3) 2 ?
Sr3 Ga1 3.8480(3) 4_556 ?
Ga1 S1 2.2438(6) . ?
Ga1 S3 2.2949(7) . ?
Ga1 S2 2.3023(6) . ?
Ga1 S3 2.3048(7) 25_566 ?
Ga1 Sr1 3.8577(3) 11 ?
Ga2 S2 2.2455(6) . ?
Ga2 S4 2.2976(7) . ?
Ga2 S4 2.2980(7) 25_666 ?
Ga2 S1 2.3016(6) 22_656 ?
S1 Ga2 2.3016(6) 26_566 ?
S1 Sr1 3.1030(7) 25_666 ?
S2 Sr1 3.0999(7) 11 ?
S3 Ga1 2.3047(7) 25_566 ?
S3 Sr1 3.1254(7) 19_566 ?
S4 Ga2 2.2980(7) 25_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
S4 Sr1 S4 148.31(2) . 2_655 ?
S4 Sr1 S2 76.186(15) . 11 ?
S4 Sr1 S2 134.485(16) 2_655 11 ?
S4 Sr1 S2 134.485(16) . 12 ?
S4 Sr1 S2 76.186(15) 2_655 12 ?
S2 Sr1 S2 64.44(2) 11 12 ?
S4 Sr1 S1 81.932(16) . 25_666 ?
S4 Sr1 S1 71.613(16) 2_655 25_666 ?
S2 Sr1 S1 150.099(14) 11 25_666 ?
S2 Sr1 S1 123.058(17) 12 25_666 ?
S4 Sr1 S1 71.613(16) . 22_656 ?
S4 Sr1 S1 81.931(16) 2_655 22_656 ?
S2 Sr1 S1 123.058(17) 11 22_656 ?
S2 Sr1 S1 150.099(14) 12 22_656 ?
S1 Sr1 S1 66.82(2) 25_666 22_656 ?
S4 Sr1 S3 120.90(3) . 24_655 ?
S4 Sr1 S3 69.45(2) 2_655 24_655 ?
S2 Sr1 S3 77.729(16) 11 24_655 ?
S2 Sr1 S3 73.101(16) 12 24_655 ?
S1 Sr1 S3 131.672(16) 25_666 24_655 ?
S1 Sr1 S3 80.308(15) 22_656 24_655 ?
S4 Sr1 S3 69.45(2) . 27_665 ?
S4 Sr1 S3 120.90(3) 2_655 27_665 ?
S2 Sr1 S3 73.101(16) 11 27_665 ?
S2 Sr1 S3 77.729(16) 12 27_665 ?
S1 Sr1 S3 80.308(15) 25_666 27_665 ?
S1 Sr1 S3 131.672(16) 22_656 27_665 ?
S3 Sr1 S3 145.40(2) 24_655 27_665 ?
S4 Sr1 Ga1 142.086(14) . 12 ?
S4 Sr1 Ga1 65.391(12) 2_655 12 ?
S2 Sr1 Ga1 69.394(12) 11 12 ?
S2 Sr1 Ga1 36.643(11) 12 12 ?
S1 Sr1 Ga1 135.822(11) 25_666 12 ?
S1 Sr1 Ga1 114.945(11) 22_656 12 ?
S3 Sr1 Ga1 36.682(13) 24_655 12 ?
S3 Sr1 Ga1 113.339(14) 27_665 12 ?
S4 Sr1 Ga1 65.390(12) . 11 ?
S4 Sr1 Ga1 142.087(14) 2_655 11 ?
S2 Sr1 Ga1 36.643(11) 11 11 ?
S2 Sr1 Ga1 69.394(12) 12 11 ?
S1 Sr1 Ga1 114.945(11) 25_666 11 ?
S1 Sr1 Ga1 135.822(11) 22_656 11 ?
S3 Sr1 Ga1 113.339(14) 24_655 11 ?
S3 Sr1 Ga1 36.682(13) 27_665 11 ?
Ga1 Sr1 Ga1 93.967(11) 12 11 ?
S1 Sr2 S1 157.00(2) 14 8 ?
S1 Sr2 S1 118.06(2) 14 11 ?
S1 Sr2 S1 66.99(2) 8 11 ?
S1 Sr2 S1 66.99(2) 14 . ?
S1 Sr2 S1 118.06(2) 8 . ?
S1 Sr2 S1 157.00(2) 11 . ?
S1 Sr2 S4 130.829(15) 14 11 ?
S1 Sr2 S4 70.995(15) 8 11 ?
S1 Sr2 S4 81.562(16) 11 11 ?
S1 Sr2 S4 79.549(16) . 11 ?
S1 Sr2 S4 79.548(15) 14 8 ?
S1 Sr2 S4 81.562(16) 8 8 ?
S1 Sr2 S4 70.995(15) 11 8 ?
S1 Sr2 S4 130.828(15) . 8 ?
S4 Sr2 S4 147.09(2) 11 8 ?
S1 Sr2 S4 81.562(16) 14 14 ?
S1 Sr2 S4 79.548(15) 8 14 ?
S1 Sr2 S4 130.829(15) 11 14 ?
S1 Sr2 S4 70.995(15) . 14 ?
S4 Sr2 S4 120.97(3) 11 14 ?
S4 Sr2 S4 69.26(3) 8 14 ?
S1 Sr2 S4 70.996(15) 14 . ?
S1 Sr2 S4 130.828(15) 8 . ?
S1 Sr2 S4 79.548(15) 11 . ?
S1 Sr2 S4 81.562(16) . . ?
S4 Sr2 S4 69.26(3) 11 . ?
S4 Sr2 S4 120.97(3) 8 . ?
S4 Sr2 S4 147.09(2) 14 . ?
S2 Sr3 S2 64.36(2) . 2 ?
S2 Sr3 S2 128.71(2) . 4_556 ?
S2 Sr3 S2 143.85(2) 2 4_556 ?
S2 Sr3 S2 143.85(2) . 3_556 ?
S2 Sr3 S2 128.71(2) 2 3_556 ?
S2 Sr3 S2 64.36(2) 4_556 3_556 ?
S2 Sr3 S3 73.201(15) . . ?
S2 Sr3 S3 78.732(15) 2 . ?
S2 Sr3 S3 135.104(14) 4_556 . ?
S2 Sr3 S3 77.057(15) 3_556 . ?
S2 Sr3 S3 77.056(15) . 3_556 ?
S2 Sr3 S3 135.104(15) 2 3_556 ?
S2 Sr3 S3 78.732(15) 4_556 3_556 ?
S2 Sr3 S3 73.202(15) 3_556 3_556 ?
S3 Sr3 S3 68.48(3) . 3_556 ?
S2 Sr3 S3 135.105(15) . 4_556 ?
S2 Sr3 S3 77.057(15) 2 4_556 ?
S2 Sr3 S3 73.202(15) 4_556 4_556 ?
S2 Sr3 S3 78.732(15) 3_556 4_556 ?
S3 Sr3 S3 122.04(3) . 4_556 ?
S3 Sr3 S3 146.74(2) 3_556 4_556 ?
S2 Sr3 S3 78.733(15) . 2 ?
S2 Sr3 S3 73.202(15) 2 2 ?
S2 Sr3 S3 77.057(15) 4_556 2 ?
S2 Sr3 S3 135.104(14) 3_556 2 ?
S3 Sr3 S3 146.74(2) . 2 ?
S3 Sr3 S3 122.05(3) 3_556 2 ?
S3 Sr3 S3 68.48(3) 4_556 2 ?
S2 Sr3 Ga1 36.748(10) . . ?
S2 Sr3 Ga1 69.499(11) 2 . ?
S2 Sr3 Ga1 143.616(10) 4_556 . ?
S2 Sr3 Ga1 110.268(11) 3_556 . ?
S3 Sr3 Ga1 36.609(13) . . ?
S3 Sr3 Ga1 65.847(12) 3_556 . ?
S3 Sr3 Ga1 142.985(13) 4_556 . ?
S3 Sr3 Ga1 114.421(12) 2 . ?
S2 Sr3 Ga1 110.267(11) . 3_556 ?
S2 Sr3 Ga1 143.617(10) 2 3_556 ?
S2 Sr3 Ga1 69.499(11) 4_556 3_556 ?
S2 Sr3 Ga1 36.750(10) 3_556 3_556 ?
S3 Sr3 Ga1 65.847(12) . 3_556 ?
S3 Sr3 Ga1 36.608(13) 3_556 3_556 ?
S3 Sr3 Ga1 114.421(12) 4_556 3_556 ?
S3 Sr3 Ga1 142.985(13) 2 3_556 ?
Ga1 Sr3 Ga1 85.724(8) . 3_556 ?
S2 Sr3 Ga1 69.501(11) . 2 ?
S2 Sr3 Ga1 36.750(10) 2 2 ?
S2 Sr3 Ga1 110.268(11) 4_556 2 ?
S2 Sr3 Ga1 143.617(10) 3_556 2 ?
S3 Sr3 Ga1 114.421(12) . 2 ?
S3 Sr3 Ga1 142.985(13) 3_556 2 ?
S3 Sr3 Ga1 65.847(12) 4_556 2 ?
S3 Sr3 Ga1 36.608(13) 2 2 ?
Ga1 Sr3 Ga1 94.278(9) . 2 ?
Ga1 Sr3 Ga1 179.496(7) 3_556 2 ?
S2 Sr3 Ga1 143.618(10) . 4_556 ?
S2 Sr3 Ga1 110.268(11) 2 4_556 ?
S2 Sr3 Ga1 36.750(10) 4_556 4_556 ?
S2 Sr3 Ga1 69.499(11) 3_556 4_556 ?
S3 Sr3 Ga1 142.984(13) . 4_556 ?
S3 Sr3 Ga1 114.421(12) 3_556 4_556 ?
S3 Sr3 Ga1 36.608(13) 4_556 4_556 ?
S3 Sr3 Ga1 65.847(12) 2 4_556 ?
Ga1 Sr3 Ga1 179.497(7) . 4_556 ?
Ga1 Sr3 Ga1 94.278(8) 3_556 4_556 ?
Ga1 Sr3 Ga1 85.724(8) 2 4_556 ?
S1 Ga1 S3 120.87(3) . . ?
S1 Ga1 S2 102.55(2) . . ?
S3 Ga1 S2 107.47(3) . . ?
S1 Ga1 S3 121.45(3) . 25_566 ?
S3 Ga1 S3 96.41(2) . 25_566 ?
S2 Ga1 S3 107.16(3) . 25_566 ?
S1 Ga1 Sr3 123.49(2) . . ?
S3 Ga1 Sr3 53.999(18) . . ?
S2 Ga1 Sr3 53.753(17) . . ?
S3 Ga1 Sr3 114.820(19) 25_566 . ?
S1 Ga1 Sr1 122.92(2) . 11 ?
S3 Ga1 Sr1 115.942(19) . 11 ?
S2 Ga1 Sr1 53.471(17) . 11 ?
S3 Ga1 Sr1 54.104(18) 25_566 11 ?
Sr3 Ga1 Sr1 85.877(7) . 11 ?
S2 Ga2 S4 123.35(3) . . ?
S2 Ga2 S4 123.71(3) . 25_666 ?
S4 Ga2 S4 97.09(2) . 25_666 ?
S2 Ga2 S1 102.49(2) . 22_656 ?
S4 Ga2 S1 104.05(3) . 22_656 ?
S4 Ga2 S1 103.36(3) 25_666 22_656 ?
Ga1 S1 Ga2 113.41(2) . 26_566 ?
Ga1 S1 Sr2 119.56(3) . . ?
Ga2 S1 Sr2 92.85(2) 26_566 . ?
Ga1 S1 Sr1 118.94(3) . 25_666 ?
Ga2 S1 Sr1 91.73(2) 26_566 25_666 ?
Sr2 S1 Sr1 113.092(17) . 25_666 ?
Ga2 S2 Ga1 113.35(2) . . ?
Ga2 S2 Sr1 119.89(3) . 11 ?
Ga1 S2 Sr1 89.89(2) . 11 ?
Ga2 S2 Sr3 118.96(3) . . ?
Ga1 S2 Sr3 89.50(2) . . ?
Sr1 S2 Sr3 115.600(16) 11 . ?
Ga1 S3 Ga1 83.59(2) . 25_566 ?
Ga1 S3 Sr3 89.39(2) . . ?
Ga1 S3 Sr3 115.88(3) 25_566 . ?
Ga1 S3 Sr1 117.23(3) . 19_566 ?
Ga1 S3 Sr1 89.21(2) 25_566 19_566 ?
Sr3 S3 Sr1 146.061(19) . 19_566 ?
Ga2 S4 Ga2 82.91(2) . 25_666 ?
Ga2 S4 Sr1 92.05(2) . . ?
Ga2 S4 Sr1 112.31(3) 25_666 . ?
Ga2 S4 Sr2 112.18(3) . . ?
Ga2 S4 Sr2 92.35(2) 25_666 . ?
Sr1 S4 Sr2 147.70(2) . . ?


_refine_diff_density_max         0.692
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.168



