# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2368902'
loop_
_audit_author_name
_audit_author_address
'Guangyu Zhou'
;South China Normal University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_chemical_name_common            'Transfer by qvasp                     '
_cell_length_a                   4.580264
_cell_length_b                   4.580266
_cell_length_c                   20.000000
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     419.576514
_space_group_name_H-M_alt        p4/mmm
_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
C1 1.0 0.647159 0.348145 0.060540 Uiso ? C
C2 1.0 0.647159 0.666730 0.060539 Uiso ? C
C3 1.0 0.328576 0.666730 0.060539 Uiso ? C
C4 1.0 0.328576 0.348145 0.060540 Uiso ? C
C5 1.0 0.647159 0.348146 0.163090 Uiso ? C
C6 1.0 0.647159 0.666730 0.163090 Uiso ? C
C7 1.0 0.328576 0.666730 0.163091 Uiso ? C
C8 1.0 0.328576 0.348145 0.163091 Uiso ? C
C9 1.0 0.157592 0.837712 0.111815 Uiso ? C
C10 1.0 0.818143 0.837712 0.111815 Uiso ? C
C11 1.0 0.157592 0.177162 0.111815 Uiso ? C
C12 1.0 0.818144 0.177163 0.111815 Uiso ? C
_chemical_name_systematic        'Trilaminar Buckled T-graphene'
_diffrn_ambient_temperature      0
_chemical_formula_moiety         C12
