# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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
_audit_block_doi                 10.25505/fiz.icsd.cc2h83ws
_database_code_depnum_ccdc_archive 'CCDC 2301715'
loop_
_audit_author_name
_audit_author_address
bhautik
;The Maharaja Sayajirao University of Baroda
India
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_chemical_name_common            'XCrySDen XSF file'
_cell_length_a                   4.996700
_cell_length_b                   4.996700
_cell_length_c                   15.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     324.330961
_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_U_iso_or_equiv
_atom_site_type_symbol
Bi1 1.0 0.287468 0.693929 0.262024 Uiso ? Bi
As1 1.0 0.618882 0.356062 0.262235 Uiso ? As
Cl1 1.0 0.283871 0.695674 0.425470 Uiso ? Cl
I1 1.0 0.615796 0.355647 0.087521 Uiso ? I
