# 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:  Cl7CuMo3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7BC3_cP88_201_e2h_e_h-001

# Last updated on 2024/08/01

data_Cl56Cu8Mo24
_pd_phase_name Cl56Cu8Mo24
_cell_length_a  12.7720000000
_cell_length_b  12.7720000000
_cell_length_c  12.7720000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pn-3'
_symmetry_Int_Tables_Number  201
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -x+1/2,y,-z+1/2
  4  x,-y+1/2,-z+1/2
  5  z,x,y
  6  z,-x+1/2,-y+1/2
  7  -z+1/2,-x+1/2,y
  8  -z+1/2,x,-y+1/2
  9  y,z,x
  10  -y+1/2,z,-x+1/2
  11  y,-z+1/2,-x+1/2
  12  -y+1/2,-z+1/2,x
  13  -x,-y,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y,z+1/2
  16  -x,y+1/2,z+1/2
  17  -z,-x,-y
  18  -z,x+1/2,y+1/2
  19  z+1/2,x+1/2,-y
  20  z+1/2,-x,y+1/2
  21  -y,-z,-x
  22  y+1/2,-z,x+1/2
  23  -y,z+1/2,x+1/2
  24  y+1/2,z+1/2,-x
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 0.1377000000 0.1377000000 0.1377000000  Biso 1.0 Cl 8 e
Cu4 1.0000000000 0.5647000000 0.5647000000 0.5647000000  Biso 1.0 Cu 8 e
Cl2 1.0000000000 0.3751000000 0.6861000000 0.9282000000  Biso 1.0 Cl 24 h
Cl3 1.0000000000 0.5831000000 0.8187000000 0.0672000000  Biso 1.0 Cl 24 h
Mo5 1.0000000000 0.5339000000 0.6376000000 0.0269000000  Biso 1.0 Mo 24 h
