# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 2011266'
loop_
_audit_author_name
_audit_author_address
'Yuanfeng Xu'
;Shandong Jianzhu University
China
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_chemical_name_common            'monolayer                             '
_cell_length_a                   3.500175
_cell_length_b                   5.678108
_cell_length_c                   15.010672
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     298.327653
_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
S1 1.0 0.250000 0.114444 0.327336 Biso 1.000000 S
S2 1.0 0.750000 0.614444 0.422664 Biso 1.000000 S
Ge1 1.0 0.250000 0.668916 0.313449 Biso 1.000000 Ge
Ge2 1.0 0.750000 0.168916 0.436551 Biso 1.000000 Ge
####################################################################### 
# 
# 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 2011268'
loop_
_audit_author_name
_audit_author_address
'Yuanfeng Xu'
;Shandong Jianzhu University
China
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_chemical_name_common            'monolayer                             '
_cell_length_a                   3.926681
_cell_length_b                   6.178964
_cell_length_c                   17.285452
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     419.393856
_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
Se1 1.0 0.250000 0.129411 0.323941 Biso 1.000000 Se
Se2 1.0 0.750000 0.629411 0.426059 Biso 1.000000 Se
Sn1 1.0 0.250000 0.653949 0.316193 Biso 1.000000 Sn
Sn2 1.0 0.750000 0.153949 0.433807 Biso 1.000000 Sn
####################################################################### 
# 
# 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 2011269'
loop_
_audit_author_name
_audit_author_address
'Yuanfeng Xu'
;Shandong Jianzhu University
China
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_chemical_name_common            'monolayer                             '
_cell_length_a                   3.662427
_cell_length_b                   5.896295
_cell_length_c                   15.946526
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     344.361210
_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
Se1 1.0 0.250000 0.122916 0.316363 Biso 1.000000 Se
Se2 1.0 0.750000 0.622916 0.433637 Biso 1.000000 Se
Ge1 1.0 0.250000 0.660444 0.323546 Biso 1.000000 Ge
Ge2 1.0 0.750000 0.160444 0.426454 Biso 1.000000 Ge
####################################################################### 
# 
# 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 2011267'
loop_
_audit_author_name
_audit_author_address
'Yuanfeng Xu'
;Shandong Jianzhu University
China
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;

_chemical_name_common            'monolayer                             '
_cell_length_a                   3.790641
_cell_length_b                   5.852888
_cell_length_c                   17.285452
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     383.498379
_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
S1 1.0 0.250000 0.125382 0.335962 Biso 1.000000 S
S2 1.0 0.750000 0.625382 0.414038 Biso 1.000000 S
Sn1 1.0 0.250000 0.657978 0.310989 Biso 1.000000 Sn
Sn2 1.0 0.750000 0.157978 0.439011 Biso 1.000000 Sn
