# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  C2H3 hexamethylbenzene

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A_aP12_2_6i-001

# Last updated on 2024/08/01

data_C12
_pd_phase_name C12
_cell_length_a  8.0714196759
_cell_length_b  6.2886049161
_cell_length_c  5.3000000000
_cell_angle_alpha  80.6210237046
_cell_angle_beta  80.8051198630
_cell_angle_gamma  103.9335121746
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -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
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
C1 1.0000000000 0.1771300000 0.1111700000 0.9266800000  Biso 1.0 C 2 i
C2 1.0000000000 0.0687200000 0.1803600000 0.1082400000  Biso 1.0 C 2 i
C3 1.0000000000 0.8915900000 0.0691900000 0.1813700000  Biso 1.0 C 2 i
C4 1.0000000000 0.3719700000 0.2335200000 0.8460800000  Biso 1.0 C 2 i
C5 1.0000000000 0.1442800000 0.3791200000 0.2272900000  Biso 1.0 C 2 i
C6 1.0000000000 0.7724200000 0.1454900000 0.3811800000  Biso 1.0 C 2 i
