# 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

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oP24_26_2a2b2c_2a2b-001

# Last updated on 2024/08/01

data_O16Se8
_pd_phase_name O16Se8
_cell_length_a  5.0710000000
_cell_length_b  4.4832000000
_cell_length_c  14.9672000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmc2_{1}'
_symmetry_Int_Tables_Number  26
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x,-y,z+1/2
  4  -x,y,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
O1 1.0000000000 0.0000000000 0.4760000000 0.3370000000  Biso 1.0 O 2 a
O2 1.0000000000 0.0000000000 0.0270000000 0.0900000000  Biso 1.0 O 2 a
Se7 1.0000000000 0.0000000000 0.1070000000 0.6894000000  Biso 1.0 Se 2 a
Se8 1.0000000000 0.0000000000 0.3440000000 0.4369000000  Biso 1.0 Se 2 a
O3 1.0000000000 0.5000000000 0.6170000000 0.4860000000  Biso 1.0 O 2 b
O4 1.0000000000 0.5000000000 0.1660000000 0.2250000000  Biso 1.0 O 2 b
Se10 1.0000000000 0.5000000000 0.5110000000 0.2492000000  Biso 1.0 Se 2 b
Se9 1.0000000000 0.5000000000 0.0270000000 0.0000000000  Biso 1.0 Se 2 b
O5 1.0000000000 0.2540000000 0.6240000000 0.1760000000  Biso 1.0 O 4 c
O6 1.0000000000 0.2480000000 0.0610000000 0.4190000000  Biso 1.0 O 4 c
