# 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:  O2Zr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oP12_29_2a_a-001

# Last updated on 2024/08/01

data_O8Zr4
_pd_phase_name O8Zr4
_cell_length_a  5.2594682584
_cell_length_b  5.0674876680
_cell_length_c  5.0764867582
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pca2_{1}'
_symmetry_Int_Tables_Number  29
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y,z
  4  -x+1/2,y,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 0.6390000000 0.9320000000 0.0000000000  Biso 1.0 O 4 a
O2 1.0000000000 0.7710000000 0.4630000000 0.8940000000  Biso 1.0 O 4 a
Zr3 1.0000000000 0.5300000000 0.7330000000 0.6440000000  Biso 1.0 Zr 4 a
