# 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:  Cu2O4Se

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C_cP56_198_ab_2a2b_2a-001

# Last updated on 2024/08/01

data_Cu16O32Se8
_pd_phase_name Cu16O32Se8
_cell_length_a  8.9250000000
_cell_length_b  8.9250000000
_cell_length_c  8.9250000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}3'
_symmetry_Int_Tables_Number  198
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  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+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
Cu1 1.0000000000 0.8860000000 0.8860000000 0.8860000000  Biso 1.0 Cu 4 a
O3 1.0000000000 0.0105000000 0.0105000000 0.0105000000  Biso 1.0 O 4 a
O4 1.0000000000 0.7621000000 0.7621000000 0.7621000000  Biso 1.0 O 4 a
Se7 1.0000000000 0.4590000000 0.4590000000 0.4590000000  Biso 1.0 Se 4 a
Se8 1.0000000000 0.2113000000 0.2113000000 0.2113000000  Biso 1.0 Se 4 a
Cu2 1.0000000000 0.1335000000 0.1211000000 0.8719000000  Biso 1.0 Cu 12 b
O5 1.0000000000 0.2699000000 0.4834000000 0.4706000000  Biso 1.0 O 12 b
O6 1.0000000000 0.2710000000 0.1892000000 0.0313000000  Biso 1.0 O 12 b
