# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2hlm0r
_database_code_depnum_ccdc_archive 'CCDC 2311794'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/d3cp04572b 2023
loop_
_audit_author_name
_audit_author_address
'Kun Xie'
;Henan polytechnic University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;


_chemical_name_common            'BC3N2-331                             '
_cell_length_a                   12.80720
_cell_length_b                   12.80710
_cell_length_c                   20.00010
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.00030
_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
B1 1.0 0.000007 0.000007 0.500000 Biso 1.000000 B
B2 1.0 0.333338 0.000008 0.500000 Biso 1.000000 B
B3 1.0 0.666668 0.000007 0.500000 Biso 1.000000 B
B4 1.0 0.000008 0.333338 0.500000 Biso 1.000000 B
B5 1.0 0.333338 0.333338 0.500000 Biso 1.000000 B
B6 1.0 0.666669 0.333338 0.500000 Biso 1.000000 B
B7 1.0 0.000007 0.666668 0.500000 Biso 1.000000 B
B8 1.0 0.333338 0.666669 0.500000 Biso 1.000000 B
B9 1.0 0.666668 0.666668 0.500000 Biso 1.000000 B
C1 1.0 0.115711 0.000006 0.500000 Biso 1.000000 C
C2 1.0 0.000006 0.115711 0.500000 Biso 1.000000 C
C3 1.0 0.217627 0.217627 0.500000 Biso 1.000000 C
C4 1.0 0.449042 0.000006 0.500000 Biso 1.000000 C
C5 1.0 0.333336 0.115711 0.500000 Biso 1.000000 C
C6 1.0 0.550957 0.217627 0.500000 Biso 1.000000 C
C7 1.0 0.782373 0.000006 0.500000 Biso 1.000000 C
C8 1.0 0.666674 0.115712 0.500000 Biso 1.000000 C
C9 1.0 0.884290 0.217627 0.500000 Biso 1.000000 C
C10 1.0 0.115711 0.333336 0.500000 Biso 1.000000 C
C11 1.0 0.000006 0.449042 0.500000 Biso 1.000000 C
C12 1.0 0.217627 0.550957 0.500000 Biso 1.000000 C
C13 1.0 0.449042 0.333337 0.500000 Biso 1.000000 C
C14 1.0 0.333336 0.449042 0.500000 Biso 1.000000 C
C15 1.0 0.550957 0.550957 0.500000 Biso 1.000000 C
C16 1.0 0.782373 0.333336 0.500000 Biso 1.000000 C
C17 1.0 0.666674 0.449042 0.500000 Biso 1.000000 C
C18 1.0 0.884289 0.550957 0.500000 Biso 1.000000 C
C19 1.0 0.115712 0.666674 0.500000 Biso 1.000000 C
C20 1.0 0.000006 0.782373 0.500000 Biso 1.000000 C
C21 1.0 0.217627 0.884290 0.500000 Biso 1.000000 C
C22 1.0 0.449042 0.666675 0.500000 Biso 1.000000 C
C23 1.0 0.333336 0.782373 0.500000 Biso 1.000000 C
C24 1.0 0.550957 0.884290 0.500000 Biso 1.000000 C
C25 1.0 0.782373 0.666674 0.500000 Biso 1.000000 C
C26 1.0 0.666674 0.782373 0.500000 Biso 1.000000 C
C27 1.0 0.884290 0.884290 0.500000 Biso 1.000000 C
N1 1.0 0.111111 0.222215 0.500000 Biso 1.000000 N
N2 1.0 0.222215 0.111111 0.500000 Biso 1.000000 N
N3 1.0 0.444442 0.222215 0.500000 Biso 1.000000 N
N4 1.0 0.555547 0.111112 0.500000 Biso 1.000000 N
N5 1.0 0.777780 0.222216 0.500000 Biso 1.000000 N
N6 1.0 0.888884 0.111111 0.500000 Biso 1.000000 N
N7 1.0 0.111112 0.555547 0.500000 Biso 1.000000 N
N8 1.0 0.222215 0.444442 0.500000 Biso 1.000000 N
N9 1.0 0.444442 0.555547 0.500000 Biso 1.000000 N
N10 1.0 0.555547 0.444442 0.500000 Biso 1.000000 N
N11 1.0 0.777780 0.555547 0.500000 Biso 1.000000 N
N12 1.0 0.888884 0.444442 0.500000 Biso 1.000000 N
N13 1.0 0.111111 0.888884 0.500000 Biso 1.000000 N
N14 1.0 0.222216 0.777780 0.500000 Biso 1.000000 N
N15 1.0 0.444442 0.888884 0.500000 Biso 1.000000 N
N16 1.0 0.555547 0.777780 0.500000 Biso 1.000000 N
N17 1.0 0.777780 0.888884 0.500000 Biso 1.000000 N
N18 1.0 0.888884 0.777780 0.500000 Biso 1.000000 N
