# 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:  Cl3H

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_oP16_19_a_3a-001

# Last updated on 2024/08/01

data_Cl4H12
_pd_phase_name Cl4H12
_cell_length_a  5.6680000000
_cell_length_b  4.3020000000
_cell_length_c  2.9970000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  19
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-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
Cl1 1.0000000000 0.5840000000 0.6230000000 0.5270000000  Biso 1.0 Cl 4 a
H2 1.0000000000 0.3100000000 0.6590000000 0.9170000000  Biso 1.0 H 4 a
H3 1.0000000000 0.2570000000 0.5730000000 0.1030000000  Biso 1.0 H 4 a
H4 1.0000000000 0.9830000000 0.6240000000 0.7270000000  Biso 1.0 H 4 a
