# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_findsym-output
loop_
_audit_author_name
_audit_author_address
'Ru Li'
;Khalifa university
United Arab Emirates
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_findsym-output      
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: Trigonal
;
# Added during the CSD deposition process: Wednesday 10 June 2020 01:59 PM
# end Validation Reply Form

_audit_creation_method           FINDSYM

_cell_length_a                   13.2374000000
_cell_length_b                   13.2374000000
_cell_length_c                   4.1940400000
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                120.0000000000
_cell_volume                     636.4562923140

_symmetry_space_group_name_H-M   'P 3 1 m'
_symmetry_Int_Tables_number      157
_space_group.reference_setting   '157:P 3 -2'
_space_group.transform_Pp_abc    a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-x+y,z
5 x-y,-y,z
6 y,x,z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
C1 C 6 d 0.66696 0.44558 0.82655 1.00000 Dx,Dy,Dz
C2 C 3 c 0.44844 0.00000 0.83317 1.00000 Dx,0,Dz
C3 C 6 d 0.89347 0.55732 0.82741 1.00000 Dx,Dy,Dz
C4 C 6 d 0.77681 0.44403 0.32274 1.00000 Dx,Dy,Dz
C5 C 6 d 0.65945 0.54763 0.32500 1.00000 Dx,Dy,Dz
C6 C 3 c 0.55531 0.00000 0.32704 1.00000 Dx,0,Dz
C7 C 6 d 0.66610 0.44303 0.19707 1.00000 Dx,Dy,Dz
C8 C 3 c 0.44602 0.00000 0.19834 1.00000 Dx,0,Dz
C9 C 6 d 0.88937 0.55518 0.19620 1.00000 Dx,Dy,Dz
C10 C 6 d 0.77852 0.44715 0.69635 1.00000 Dx,Dy,Dz
C11 C 6 d 0.65673 0.55038 0.70199 1.00000 Dx,Dy,Dz
C12 C 3 c 0.55144 0.00000 0.70543 1.00000 Dx,0,Dz
C13 C 6 d 0.22554 0.34689 0.35113 1.00000 Dx,Dy,Dz
C14 C 6 d 0.11916 0.33878 0.34409 1.00000 Dx,Dy,Dz
C15 C 6 d 0.06045 0.31516 0.67124 1.00000 Dx,Dy,Dz
C16 C 6 d 0.73937 0.05983 0.66126 1.00000 Dx,Dy,Dz

# end of cif
_ccdc_publ_extra_info            
;
Reason for no structure factor data deposited: 
no structure factor data available
;
