# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

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

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2245558'
loop_
_audit_author_name
_audit_author_address
'Bo Cai'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;


_chemical_name_common            'In1 Ga1 Ag2 S4                        '
_cell_length_a                   6.90782
_cell_length_b                   6.90782
_cell_length_c                   6.90782
_cell_angle_alpha                129.93782
_cell_angle_beta                 129.93784
_cell_angle_gamma                73.50615
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
In1 1.0 0.500000 0.500000 1.000000 Biso 1.000000 In
Ga1 1.0 0.750000 0.250000 0.500000 Biso 1.000000 Ga
Ag1 1.0 0.250000 0.750000 0.500000 Biso 1.000000 Ag
Ag2 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Ag
S1 1.0 0.633528 0.595766 0.492226 Biso 1.000000 S
S2 1.0 0.103540 0.141303 0.507775 Biso 1.000000 S
S3 1.0 0.858698 0.366472 0.962238 Biso 1.000000 S
S4 1.0 0.404234 0.896460 0.037762 Biso 1.000000 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2245559'
loop_
_audit_author_name
_audit_author_address
'Bo Cai'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;


_chemical_name_common            'Zn1 Ag2 Sn1 S4                        '
_cell_length_a                   7.23474
_cell_length_b                   7.23474
_cell_length_c                   7.23475
_cell_angle_alpha                134.76300
_cell_angle_beta                 134.76300
_cell_angle_gamma                65.89873
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zn1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Zn
Ag1 1.0 0.750000 0.250000 0.500000 Biso 1.000000 Ag
Ag2 1.0 0.250000 0.750000 0.500000 Biso 1.000000 Ag
Sn1 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Sn
S1 1.0 0.639489 0.128878 0.000000 Biso 1.000000 S
S2 1.0 0.128878 0.639489 0.000000 Biso 1.000000 S
S3 1.0 0.360511 0.360511 0.489389 Biso 1.000000 S
S4 1.0 0.871122 0.871122 0.510610 Biso 1.000000 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2245560'
loop_
_audit_author_name
_audit_author_address
'Bo Cai'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;


_chemical_name_common            'AgZn2GaS4                    '
_cell_length_a                   6.78858
_cell_length_b                   6.78858
_cell_length_c                   6.78858
_cell_angle_alpha                132.08974
_cell_angle_beta                 132.08971
_cell_angle_gamma                70.08733
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ag1 1.0 0.500000 0.500000 -0.000000 Biso 1.000000 Ag
Ga1 1.0 0.750000 0.250000 0.500000 Biso 1.000000 Ga
Zn1 1.0 0.250000 0.750000 0.499999 Biso 1.000000 Zn
Zn2 1.0 0.000001 0.000000 0.000000 Biso 1.000000 Zn
S1 1.0 0.636094 0.627057 0.526646 Biso 1.000000 S
S2 1.0 0.100411 0.109448 0.473354 Biso 1.000000 S
S3 1.0 0.890551 0.363907 0.990963 Biso 1.000000 S
S4 1.0 0.372943 0.899589 0.009037 Biso 1.000000 S
####################################################################### 
# 
# 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_VESTA_phase_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2245561'
loop_
_audit_author_name
_audit_author_address
'Bo Cai'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;


_chemical_name_common            'AgZn2InS4                             '
_cell_length_a                   6.90060
_cell_length_b                   6.90060
_cell_length_c                   6.90060
_cell_angle_alpha                131.59201
_cell_angle_beta                 131.59201
_cell_angle_gamma                70.87411
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ag1 1.0 0.500000 0.500000 0.000001 Biso 1.000000 Ag
In1 1.0 0.750000 0.250000 0.500001 Biso 1.000000 In
Zn1 1.0 0.250000 0.750000 0.499999 Biso 1.000000 Zn
Zn2 1.0 0.000000 0.000000 -0.000000 Biso 1.000000 Zn
S1 1.0 0.627931 0.648409 0.528078 Biso 1.000000 S
S2 1.0 0.120331 0.099853 0.471922 Biso 1.000000 S
S3 1.0 0.900147 0.372069 0.020478 Biso 1.000000 S
S4 1.0 0.351591 0.879669 -0.020478 Biso 1.000000 S
