# 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:  O5V2 shcherbinaite D87

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B2_oP14_31_a2b_b-001

# Last updated on 2024/08/01

data_O5V2
_pd_phase_name O5V2
_cell_length_a  11.4800000000
_cell_length_b  4.3600000000
_cell_length_c  3.5500000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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+1/2,-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 0.0800000000 0.8900000000  Biso 1.0 O 2 a
O2 1.0000000000 0.1480000000 0.4500000000 0.9200000000  Biso 1.0 O 4 b
O3 1.0000000000 0.2000000000 0.0300000000 0.4600000000  Biso 1.0 O 4 b
V4 1.0000000000 0.1480000000 0.0970000000 0.0000000000  Biso 1.0 V 4 b
