# 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:  CuI7Mo3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB7C3_oP88_61_c_7c_3c-001

# Last updated on 2024/08/01

data_Cu8I56Mo24
_pd_phase_name Cu8I56Mo24
_cell_length_a  16.0580000000
_cell_length_b  10.6430000000
_cell_length_c  16.9630000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
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
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -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
Cu1 1.0000000000 0.2801700000 0.6320400000 0.2098500000  Biso 1.0 Cu 8 c
I2 1.0000000000 0.7609700000 0.4996700000 0.1664600000  Biso 1.0 I 8 c
I3 1.0000000000 0.0923800000 0.1233100000 0.1236100000  Biso 1.0 I 8 c
I4 1.0000000000 0.1466500000 0.7527300000 0.1823000000  Biso 1.0 I 8 c
I5 1.0000000000 0.1991200000 0.4475700000 0.0569900000  Biso 1.0 I 8 c
I6 1.0000000000 0.0081800000 0.4519400000 0.1969000000  Biso 1.0 I 8 c
I7 1.0000000000 0.9239500000 0.7574200000 0.0953400000  Biso 1.0 I 8 c
I8 1.0000000000 0.1180500000 0.7545400000 0.9524500000  Biso 1.0 I 8 c
Mo10 1.0000000000 0.0600200000 0.5993700000 0.0723500000  Biso 1.0 Mo 8 c
Mo11 1.0000000000 0.9068000000 0.5011700000 0.0682600000  Biso 1.0 Mo 8 c
Mo9 1.0000000000 0.0394900000 0.3525300000 0.0496400000  Biso 1.0 Mo 8 c
