# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_Ag2CdSiS4
_database_code_depnum_ccdc_archive 'CCDC 2343723'
loop_
_audit_author_name
_audit_author_address
'Ya-Xiang Han'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Ag2CdSiS4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 Cd S4 Si'
_chemical_formula_weight         484.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.5238(12)
_cell_length_b                   7.9574(15)
_cell_length_c                   6.7820(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     352.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2570
_cell_measurement_theta_min      3.9500
_cell_measurement_theta_max      29.0190

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.570
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.736
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.06923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2703
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.948
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             654
_reflns_number_gt                583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    0.907

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0417P)²+0.1262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0073(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 219 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         654
_refine_ls_number_parameters     44
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_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
Ag1 Ag 0.75730(12) 0.18701(15) 0.1897(3) 0.0292(5) Uani 1 1 d . . . . .
Cd1 Cd 0.000000 0.3505(3) 0.7059(4) 0.0479(7) Uani 1 2 d S T P . .
Si1 Si 0.500000 0.3163(6) 0.7028(17) 0.0130(12) Uani 1 2 d S T P . .
S1 S 0.2784(5) 0.1725(5) 0.8072(8) 0.0208(10) Uani 1 1 d . . . . .
S2 S 0.500000 0.3113(9) 0.3767(10) 0.0241(16) Uani 1 2 d S T P . .
S3 S 1.000000 0.3902(8) 0.3151(9) 0.0189(12) 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
Ag1 S2 2.325(5) . ?
Ag1 S3 2.418(4) . ?
Ag1 S1 2.607(5) 4_654 ?
Ag1 S1 2.973(5) 3_554 ?
Cd1 S1 2.404(4) . ?
Cd1 S1 2.404(4) 4 ?
Cd1 S3 2.669(7) 1_455 ?
Cd1 S2 2.929(8) 2_565 ?
Si1 S1 1.975(7) . ?
Si1 S1 1.975(7) 4_655 ?
Si1 S2 2.212(17) . ?
Si1 S3 2.456(8) 2_665 ?

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 Ag1 S3 89.78(17) . . ?
S2 Ag1 S1 119.82(17) . 4_654 ?
S3 Ag1 S1 116.0(2) . 4_654 ?
S2 Ag1 S1 107.3(2) . 3_554 ?
S3 Ag1 S1 121.26(18) . 3_554 ?
S1 Ag1 S1 103.19(12) 4_654 3_554 ?
S2 Ag1 Ag1 43.78(12) . 4_655 ?
S3 Ag1 Ag1 130.91(9) . 4_655 ?
S1 Ag1 Ag1 84.87(7) 4_654 4_655 ?
S1 Ag1 Ag1 92.65(6) 3_554 4_655 ?
S1 Cd1 S1 98.2(2) . 4 ?
S1 Cd1 S3 110.69(17) . 1_455 ?
S1 Cd1 S3 110.69(17) 4 1_455 ?
S1 Cd1 S2 115.37(15) . 2_565 ?
S1 Cd1 S2 115.37(15) 4 2_565 ?
S3 Cd1 S2 106.5(2) 1_455 2_565 ?
S1 Si1 S1 94.1(4) . 4_655 ?
S1 Si1 S2 110.4(4) . . ?
S1 Si1 S2 110.4(4) 4_655 . ?
S1 Si1 S3 116.1(4) . 2_665 ?
S1 Si1 S3 116.1(4) 4_655 2_665 ?
S2 Si1 S3 109.1(4) . 2_665 ?
Si1 S1 Cd1 96.3(3) . . ?
Si1 S1 Ag1 113.4(4) . 4_656 ?
Cd1 S1 Ag1 100.99(18) . 4_656 ?
Si1 S1 Ag1 119.7(3) . 3_455 ?
Cd1 S1 Ag1 117.11(14) . 3_455 ?
Ag1 S1 Ag1 107.78(16) 4_656 3_455 ?
Si1 S2 Ag1 123.6(2) . . ?
Si1 S2 Ag1 123.6(2) . 4_655 ?
Ag1 S2 Ag1 92.4(2) . 4_655 ?
Si1 S2 Cd1 112.3(3) . 2_564 ?
Ag1 S2 Cd1 100.1(2) . 2_564 ?
Ag1 S2 Cd1 100.1(2) 4_655 2_564 ?
Ag1 S3 Ag1 81.82(18) . 4_755 ?
Ag1 S3 Si1 121.8(3) . 2_664 ?
Ag1 S3 Si1 121.8(3) 4_755 2_664 ?
Ag1 S3 Cd1 105.7(2) . 1_655 ?
Ag1 S3 Cd1 105.7(2) 4_755 1_655 ?
Si1 S3 Cd1 114.9(4) 2_664 1_655 ?


_refine_diff_density_max         0.903
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.220



####################################################################### 
# 
# 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_BaAg2SiS4
_database_code_depnum_ccdc_archive 'CCDC 2343733'
loop_
_audit_author_name
_audit_author_address
'Ya-Xiang Han'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        BaAg2SiS4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 Ba S4 Si'
_chemical_formula_weight         509.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'

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

_cell_length_a                   6.7561(3)
_cell_length_b                   6.7561(3)
_cell_length_c                   8.0095(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     365.59(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    277(2)
_cell_measurement_reflns_used    1744
_cell_measurement_theta_min      3.8920
_cell_measurement_theta_max      31.4230

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.628
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      277(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2212
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.946
_diffrn_reflns_theta_max         31.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             317
_reflns_number_gt                307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0190P)²+0.0582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0184(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         317
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0411
_refine_ls_wR_factor_gt          0.0409
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.500000 0.500000 0.500000 0.0130(2) Uani 1 8 d S T P . .
Ag1 Ag 0.500000 1.000000 0.750000 0.0345(2) Uani 1 4 d S T P . .
Si1 Si 1.000000 1.000000 0.500000 0.0079(4) Uani 1 8 d S T P . .
S1 S 0.81601(13) 0.81601(13) 0.64895(16) 0.0126(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
Ba1 S1 3.2465(13) 2_665 ?
Ba1 S1 3.2465(12) 4_656 ?
Ba1 S1 3.2465(12) 3_566 ?
Ba1 S1 3.2465(13) . ?
Ba1 S1 3.3161(13) 9_444 ?
Ba1 S1 3.3161(13) 11_466 ?
Ba1 S1 3.3161(13) 12_646 ?
Ba1 S1 3.3161(13) 10_664 ?
Ba1 Ag1 3.92692(15) 9_444 ?
Ba1 Ag1 3.92692(15) 13_646 ?
Ba1 Ag1 3.92692(15) 5_646 ?
Ba1 Ag1 3.92692(15) . ?
Ag1 S1 2.5997(5) . ?
Ag1 S1 2.5997(5) 12_656 ?
Ag1 S1 2.5997(5) 11_466 ?
Ag1 S1 2.5997(5) 2_675 ?
Si1 S1 2.1245(12) 2_775 ?
Si1 S1 2.1245(12) 4_756 ?
Si1 S1 2.1245(12) 3_576 ?
Si1 S1 2.1245(12) . ?

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 Ba1 S1 97.761(15) 2_665 4_656 ?
S1 Ba1 S1 97.761(15) 2_665 3_566 ?
S1 Ba1 S1 136.88(4) 4_656 3_566 ?
S1 Ba1 S1 136.88(4) 2_665 . ?
S1 Ba1 S1 97.761(15) 4_656 . ?
S1 Ba1 S1 97.761(15) 3_566 . ?
S1 Ba1 S1 79.546(14) 2_665 9_444 ?
S1 Ba1 S1 71.845(15) 4_656 9_444 ?
S1 Ba1 S1 71.845(15) 3_566 9_444 ?
S1 Ba1 S1 143.57(4) . 9_444 ?
S1 Ba1 S1 71.845(15) 2_665 11_466 ?
S1 Ba1 S1 79.546(14) 4_656 11_466 ?
S1 Ba1 S1 143.57(4) 3_566 11_466 ?
S1 Ba1 S1 71.845(15) . 11_466 ?
S1 Ba1 S1 135.97(3) 9_444 11_466 ?
S1 Ba1 S1 71.845(15) 2_665 12_646 ?
S1 Ba1 S1 143.57(4) 4_656 12_646 ?
S1 Ba1 S1 79.546(14) 3_566 12_646 ?
S1 Ba1 S1 71.845(15) . 12_646 ?
S1 Ba1 S1 135.97(3) 9_444 12_646 ?
S1 Ba1 S1 64.03(4) 11_466 12_646 ?
S1 Ba1 S1 143.57(4) 2_665 10_664 ?
S1 Ba1 S1 71.845(15) 4_656 10_664 ?
S1 Ba1 S1 71.845(15) 3_566 10_664 ?
S1 Ba1 S1 79.546(14) . 10_664 ?
S1 Ba1 S1 64.03(4) 9_444 10_664 ?
S1 Ba1 S1 135.97(3) 11_466 10_664 ?
S1 Ba1 S1 135.97(3) 12_646 10_664 ?
S1 Ba1 Ag1 67.769(16) 2_665 9_444 ?
S1 Ba1 Ag1 41.141(8) 4_656 9_444 ?
S1 Ba1 Ag1 112.231(16) 3_566 9_444 ?
S1 Ba1 Ag1 138.859(8) . 9_444 ?
S1 Ba1 Ag1 40.990(8) 9_444 9_444 ?
S1 Ba1 Ag1 96.310(17) 11_466 9_444 ?
S1 Ba1 Ag1 139.010(8) 12_646 9_444 ?
S1 Ba1 Ag1 83.690(17) 10_664 9_444 ?
S1 Ba1 Ag1 112.231(17) 2_665 13_646 ?
S1 Ba1 Ag1 138.859(8) 4_656 13_646 ?
S1 Ba1 Ag1 67.769(16) 3_566 13_646 ?
S1 Ba1 Ag1 41.141(8) . 13_646 ?
S1 Ba1 Ag1 139.010(8) 9_444 13_646 ?
S1 Ba1 Ag1 83.690(17) 11_466 13_646 ?
S1 Ba1 Ag1 40.990(8) 12_646 13_646 ?
S1 Ba1 Ag1 96.310(17) 10_664 13_646 ?
Ag1 Ba1 Ag1 180.0 9_444 13_646 ?
S1 Ba1 Ag1 67.769(16) 2_665 5_646 ?
S1 Ba1 Ag1 112.231(16) 4_656 5_646 ?
S1 Ba1 Ag1 41.141(8) 3_566 5_646 ?
S1 Ba1 Ag1 138.859(8) . 5_646 ?
S1 Ba1 Ag1 40.990(8) 9_444 5_646 ?
S1 Ba1 Ag1 139.010(8) 11_466 5_646 ?
S1 Ba1 Ag1 96.310(17) 12_646 5_646 ?
S1 Ba1 Ag1 83.690(17) 10_664 5_646 ?
Ag1 Ba1 Ag1 74.930(2) 9_444 5_646 ?
Ag1 Ba1 Ag1 105.071(2) 13_646 5_646 ?
S1 Ba1 Ag1 112.231(17) 2_665 . ?
S1 Ba1 Ag1 67.769(16) 4_656 . ?
S1 Ba1 Ag1 138.859(8) 3_566 . ?
S1 Ba1 Ag1 41.141(8) . . ?
S1 Ba1 Ag1 139.010(8) 9_444 . ?
S1 Ba1 Ag1 40.990(8) 11_466 . ?
S1 Ba1 Ag1 83.690(17) 12_646 . ?
S1 Ba1 Ag1 96.310(17) 10_664 . ?
Ag1 Ba1 Ag1 105.071(2) 9_444 . ?
Ag1 Ba1 Ag1 74.929(2) 13_646 . ?
Ag1 Ba1 Ag1 180.0 5_646 . ?
S1 Ag1 S1 95.562(16) . 12_656 ?
S1 Ag1 S1 95.562(16) . 11_466 ?
S1 Ag1 S1 143.72(5) 12_656 11_466 ?
S1 Ag1 S1 143.72(5) . 2_675 ?
S1 Ag1 S1 95.562(16) 12_656 2_675 ?
S1 Ag1 S1 95.562(16) 11_466 2_675 ?
S1 Ag1 Ba1 55.25(3) . . ?
S1 Ag1 Ba1 149.91(2) 12_656 . ?
S1 Ag1 Ba1 56.79(3) 11_466 . ?
S1 Ag1 Ba1 104.63(2) 2_675 . ?
S1 Ag1 Ba1 56.79(3) . 9 ?
S1 Ag1 Ba1 55.25(3) 12_656 9 ?
S1 Ag1 Ba1 104.63(2) 11_466 9 ?
S1 Ag1 Ba1 149.91(2) 2_675 9 ?
Ba1 Ag1 Ba1 105.071(2) . 9 ?
S1 Ag1 Ba1 149.91(2) . 9_455 ?
S1 Ag1 Ba1 104.63(2) 12_656 9_455 ?
S1 Ag1 Ba1 55.25(3) 11_466 9_455 ?
S1 Ag1 Ba1 56.79(3) 2_675 9_455 ?
Ba1 Ag1 Ba1 105.070(2) . 9_455 ?
Ba1 Ag1 Ba1 118.684(4) 9 9_455 ?
S1 Ag1 Ba1 104.63(2) . 1_565 ?
S1 Ag1 Ba1 56.79(3) 12_656 1_565 ?
S1 Ag1 Ba1 149.91(2) 11_466 1_565 ?
S1 Ag1 Ba1 55.25(3) 2_675 1_565 ?
Ba1 Ag1 Ba1 118.684(4) . 1_565 ?
Ba1 Ag1 Ba1 105.070(2) 9 1_565 ?
Ba1 Ag1 Ba1 105.070(2) 9_455 1_565 ?
S1 Si1 S1 108.38(3) 2_775 4_756 ?
S1 Si1 S1 108.38(3) 2_775 3_576 ?
S1 Si1 S1 111.68(7) 4_756 3_576 ?
S1 Si1 S1 111.68(7) 2_775 . ?
S1 Si1 S1 108.38(3) 4_756 . ?
S1 Si1 S1 108.38(3) 3_576 . ?
Si1 S1 Ag1 112.06(2) . . ?
Si1 S1 Ag1 112.06(2) . 13_646 ?
Ag1 S1 Ag1 133.51(5) . 13_646 ?
Si1 S1 Ba1 124.28(5) . . ?
Ag1 S1 Ba1 83.61(3) . . ?
Ag1 S1 Ba1 83.61(3) 13_646 . ?
Si1 S1 Ba1 92.15(4) . 9 ?
Ag1 S1 Ba1 82.22(3) . 9 ?
Ag1 S1 Ba1 82.22(3) 13_646 9 ?
Ba1 S1 Ba1 143.57(4) . 9 ?


_refine_diff_density_max         0.589
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_LaAgSiS4
_database_code_depnum_ccdc_archive 'CCDC 2343740'
loop_
_audit_author_name
_audit_author_address
'Ya-Xiang Han'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        LaAgSiS4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag La S4 Si'
_chemical_formula_weight         403.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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                   9.9125(5)
_cell_length_b                   9.7832(5)
_cell_length_c                   6.4529(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     625.78(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    279(2)
_cell_measurement_reflns_used    2865
_cell_measurement_theta_min      2.0960
_cell_measurement_theta_max      31.6120

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.279
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.249
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      279(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2844
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_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 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             555
_reflns_number_gt                551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.890

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0060P)²+20.9508P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0256(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         555
_refine_ls_number_parameters     40
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_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
La1 La 0.500000 0.500000 0.3023(2) 0.0103(4) Uani 1 2 d S T P . .
Ag1 Ag 0.750000 0.6721(2) 0.8616(3) 0.0617(9) Uani 1 2 d S T P . .
Si1 Si 0.750000 0.7850(5) 0.3181(10) 0.0094(10) Uani 1 2 d S T P . .
S1 S 0.750000 0.9363(4) 0.5537(7) 0.0130(10) Uani 1 2 d S T P . .
S2 S 0.750000 0.5978(5) 0.4917(7) 0.0095(10) Uani 1 2 d S T P . .
S3 S 0.5727(3) 0.7854(4) 0.1352(5) 0.0135(7) 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
La1 S2 2.924(3) 2_665 ?
La1 S2 2.924(3) . ?
La1 S1 3.017(3) 6_664 ?
La1 S1 3.017(3) 5_544 ?
La1 S3 3.079(3) 2_665 ?
La1 S3 3.079(3) . ?
La1 S3 3.089(4) 6_665 ?
La1 S3 3.089(4) 5_545 ?
Ag1 S2 2.495(5) . ?
Ag1 S1 2.619(5) 5_545 ?
Ag1 S3 2.727(4) 4_656 ?
Ag1 S3 2.727(4) 1_556 ?
Si1 S3 2.117(5) 4_655 ?
Si1 S3 2.117(5) . ?
Si1 S1 2.122(7) . ?
Si1 S2 2.147(7) . ?

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 La1 S2 130.59(17) 2_665 . ?
S2 La1 S1 66.03(10) 2_665 6_664 ?
S2 La1 S1 148.29(12) . 6_664 ?
S2 La1 S1 148.29(12) 2_665 5_544 ?
S2 La1 S1 66.03(10) . 5_544 ?
S1 La1 S1 115.74(17) 6_664 5_544 ?
S2 La1 S3 69.59(10) 2_665 2_665 ?
S2 La1 S3 129.90(10) . 2_665 ?
S1 La1 S3 78.98(11) 6_664 2_665 ?
S1 La1 S3 79.55(10) 5_544 2_665 ?
S2 La1 S3 129.90(10) 2_665 . ?
S2 La1 S3 69.59(10) . . ?
S1 La1 S3 79.55(10) 6_664 . ?
S1 La1 S3 78.98(11) 5_544 . ?
S3 La1 S3 139.01(15) 2_665 . ?
S2 La1 S3 74.58(11) 2_665 6_665 ?
S2 La1 S3 71.61(10) . 6_665 ?
S1 La1 S3 92.18(11) 6_664 6_665 ?
S1 La1 S3 134.56(9) 5_544 6_665 ?
S3 La1 S3 143.65(12) 2_665 6_665 ?
S3 La1 S3 71.44(5) . 6_665 ?
S2 La1 S3 71.61(10) 2_665 5_545 ?
S2 La1 S3 74.58(11) . 5_545 ?
S1 La1 S3 134.56(9) 6_664 5_545 ?
S1 La1 S3 92.18(11) 5_544 5_545 ?
S3 La1 S3 71.44(5) 2_665 5_545 ?
S3 La1 S3 143.65(12) . 5_545 ?
S3 La1 S3 91.86(15) 6_665 5_545 ?
S2 Ag1 S1 101.31(17) . 5_545 ?
S2 Ag1 S3 137.55(9) . 4_656 ?
S1 Ag1 S3 92.95(12) 5_545 4_656 ?
S2 Ag1 S3 137.55(9) . 1_556 ?
S1 Ag1 S3 92.95(12) 5_545 1_556 ?
S3 Ag1 S3 80.26(15) 4_656 1_556 ?
S3 Si1 S3 112.3(4) 4_655 . ?
S3 Si1 S1 113.44(19) 4_655 . ?
S3 Si1 S1 113.44(19) . . ?
S3 Si1 S2 107.02(18) 4_655 . ?
S3 Si1 S2 107.02(18) . . ?
S1 Si1 S2 102.8(3) . . ?
Si1 S1 Ag1 106.0(3) . 5_554 ?
Si1 S1 La1 121.67(9) . 7_565 ?
Ag1 S1 La1 94.01(10) 5_554 7_565 ?
Si1 S1 La1 121.67(9) . 5 ?
Ag1 S1 La1 94.01(10) 5_554 5 ?
La1 S1 La1 110.43(15) 7_565 5 ?
Si1 S2 Ag1 104.5(3) . . ?
Si1 S2 La1 93.50(14) . 3_565 ?
Ag1 S2 La1 119.68(9) . 3_565 ?
Si1 S2 La1 93.50(14) . . ?
Ag1 S2 La1 119.68(9) . . ?
La1 S2 La1 115.87(16) 3_565 . ?
Si1 S3 Ag1 79.91(19) . 1_554 ?
Si1 S3 La1 89.84(17) . . ?
Ag1 S3 La1 90.51(12) 1_554 . ?
Si1 S3 La1 125.64(19) . 5_554 ?
Ag1 S3 La1 88.63(11) 1_554 5_554 ?
La1 S3 La1 143.65(12) . 5_554 ?


_refine_diff_density_max         2.337
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.196



