# 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:  O6Se2V

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A6B2C_tP72_103_abc5d_2d_abc-001

# Last updated on 2024/08/01

data_VSe2O6
_pd_phase_name O48Se16V8
_cell_length_a  11.2200000000
_cell_length_b  11.2200000000
_cell_length_c  7.8600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4cc'
_symmetry_Int_Tables_Number  103
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x,-y,z+1/2
  6  -x,y,z+1/2
  7  -y,-x,z+1/2
  8  y,x,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 0.0000000000 0.0000000000 0.3770000000  Biso 1.0 O  2 a
V11  1.0000000000 0.0000000000 0.0000000000 0.1715000000  Biso 1.0 V  2 a
O2   1.0000000000 0.5000000000 0.5000000000 0.2230000000  Biso 1.0 O  2 b
V12  1.0000000000 0.5000000000 0.5000000000 0.4274000000  Biso 1.0 V  2 b
O3   1.0000000000 0.0000000000 0.5000000000 0.3910000000  Biso 1.0 O  4 c
V13  1.0000000000 0.0000000000 0.5000000000 0.0972000000  Biso 1.0 V  4 c
O4   1.0000000000 0.1233000000 0.1200000000 0.1300000000  Biso 1.0 O  8 d
O5   1.0000000000 0.2546000000 0.2550000000 0.4400000000  Biso 1.0 O  8 d
O6   1.0000000000 0.0919000000 0.3511000000 0.1460000000  Biso 1.0 O  8 d
O7   1.0000000000 0.3271000000 0.4759000000 0.4680000000  Biso 1.0 O  8 d
O8   1.0000000000 0.4059000000 0.1432000000 0.1500000000  Biso 1.0 O  8 d
Se9  1.0000000000 0.1033000000 0.2405000000 0.0000000000  Biso 1.0 Se 8 d
Se10 1.0000000000 0.3671000000 0.2818000000 0.1031000000  Biso 1.0 Se 8 d
