# 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:  C6Cl6 epsilon-1,2,3,4,5,6-Hexachloroem cyclohexane

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_mP24_14_3e_3e-001

# Last updated on 2024/08/01

data_C12Cl12
_pd_phase_name C12Cl12
_cell_length_a  11.4579597087
_cell_length_b  11.7900000000
_cell_length_c  6.8000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.3848117692
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-y+1/2,z+1/2
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 0.7940000000 0.0130000000 0.7890000000  Biso 1.0 C 4 e
C2 1.0000000000 0.9110000000 0.1150000000 0.8160000000  Biso 1.0 C 4 e
C3 1.0000000000 0.0350000000 0.0410000000 0.8580000000  Biso 1.0 C 4 e
Cl4 1.0000000000 0.6310000000 0.9290000000 0.4190000000  Biso 1.0 Cl 4 e
Cl5 1.0000000000 0.7300000000 0.1880000000 0.4180000000  Biso 1.0 Cl 4 e
Cl6 1.0000000000 0.1900000000 0.1300000000 0.8920000000  Biso 1.0 Cl 4 e
