# 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:  AlCl4Cu

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_oP24_33_a_4a_a-001

# Last updated on 2024/08/01

data_Al4Cl16Cu4
_pd_phase_name Al4Cl16Cu4
_cell_length_a  12.8388000000
_cell_length_b  7.6455000000
_cell_length_c  6.1264000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y+1/2,z
  4  -x+1/2,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
Al1 1.0000000000 0.4129200000 0.2475000000 0.5573000000  Biso 1.0 Al 4 a
Cl2 1.0000000000 0.4088400000 0.2508000000 0.9066000000  Biso 1.0 Cl 4 a
Cl3 1.0000000000 0.4294300000 0.7443000000 0.9408000000  Biso 1.0 Cl 4 a
Cl4 1.0000000000 0.3372200000 0.0142000000 0.4436000000  Biso 1.0 Cl 4 a
Cl5 1.0000000000 0.1634600000 0.9763000000 0.9339000000  Biso 1.0 Cl 4 a
Cu6 1.0000000000 0.3376100000 0.9939000000 0.0599400000  Biso 1.0 Cu 4 a
