# 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:  ClH3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_mP16_10_mn_3m3n-001

# Last updated on 2024/08/01

data_Cl4H12
_pd_phase_name Cl4H12
_cell_length_a  3.6780000000
_cell_length_b  2.6150000000
_cell_length_c  4.5540000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  91.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/m'
_symmetry_Int_Tables_Number  10
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  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
Cl1 1.0000000000 0.7370000000 0.0000000000 0.6610000000  Biso 1.0 Cl 2 m
H3 1.0000000000 0.9200000000 0.0000000000 0.9410000000  Biso 1.0 H 2 m
H4 1.0000000000 0.2050000000 0.0000000000 0.6590000000  Biso 1.0 H 2 m
H5 1.0000000000 0.5620000000 0.0000000000 0.0690000000  Biso 1.0 H 2 m
Cl2 1.0000000000 0.2370000000 0.5000000000 0.8390000000  Biso 1.0 Cl 2 n
H6 1.0000000000 0.2950000000 0.5000000000 0.1590000000  Biso 1.0 H 2 n
H7 1.0000000000 0.4200000000 0.5000000000 0.5590000000  Biso 1.0 H 2 n
H8 1.0000000000 0.9380000000 0.5000000000 0.5690000000  Biso 1.0 H 2 n
