# 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_mP28_14_abe_4e_e-001

# Last updated on 2024/08/01

data_Cu8O16Se4
_pd_phase_name Cu8O16Se4
_cell_length_a  6.9870000000
_cell_length_b  5.9530000000
_cell_length_c  10.7427300000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  128.3660900000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Cu1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 a
Cu2 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Cu 2 b
Cu3 1.0000000000 0.5082000000 0.7050000000 0.7605000000  Biso 1.0 Cu 4 e
O4 1.0000000000 0.6549000000 0.9690000000 0.9019000000  Biso 1.0 O 4 e
O5 1.0000000000 0.4080000000 0.5641000000 0.0995000000  Biso 1.0 O 4 e
O6 1.0000000000 0.9490000000 0.7170000000 0.8960000000  Biso 1.0 O 4 e
O7 1.0000000000 0.2610000000 0.7826000000 0.8405000000  Biso 1.0 O 4 e
Se8 1.0000000000 0.1649000000 0.5773000000 0.9001000000  Biso 1.0 Se 4 e
