# 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:  AlCl3 D015

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_mC16_5_c_3c-001

# Last updated on 2024/08/01

data_Al4Cl12
_pd_phase_name Al4Cl12
_cell_length_a  5.9100000000
_cell_length_b  10.2364200000
_cell_length_c  9.8081607238
_cell_angle_alpha  90.0000000000
_cell_angle_beta  143.4572322486
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2'
_symmetry_Int_Tables_Number  5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  x+1/2,y+1/2,z
  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
Al1 1.0000000000 0.5883300000 0.2783300000 0.0450000000  Biso 1.0 Al 4 c
Cl2 1.0000000000 0.9600000000 0.7777800000 0.2200000000  Biso 1.0 Cl 4 c
Cl3 1.0000000000 0.4600000000 0.9444400000 0.2200000000  Biso 1.0 Cl 4 c
Cl4 1.0000000000 0.9600000000 0.1111100000 0.2200000000  Biso 1.0 Cl 4 c
