# 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:  O2Se downeyite C47

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_tP24_135_gh_h-001

# Last updated on 2024/08/01

data_O16Se8
_pd_phase_name O16Se8
_cell_length_a  8.3218000000
_cell_length_b  8.3218000000
_cell_length_c  5.0541000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/mbc'
_symmetry_Int_Tables_Number  135
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z+1/2
  4  y,-x,z+1/2
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  y+1/2,x+1/2,-z+1/2
  8  -y+1/2,-x+1/2,-z+1/2
  9  -x,-y,-z
  10  x,y,-z
  11  y,-x,-z+1/2
  12  -y,x,-z+1/2
  13  x+1/2,-y+1/2,z
  14  -x+1/2,y+1/2,z
  15  -y+1/2,-x+1/2,z+1/2
  16  y+1/2,x+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
O1 1.0000000000 0.3624800000 0.8624800000 0.2500000000  Biso 1.0 O 8 g
O2 1.0000000000 0.9421100000 0.1735800000 0.0000000000  Biso 1.0 O 8 h
Se3 1.0000000000 0.1339600000 0.2092900000 0.0000000000  Biso 1.0 Se 8 h
