# 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:  NbO2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_tI48_80_2b_4b-001

# Last updated on 2024/08/01

data_Nb16O32
_pd_phase_name Nb16O32
_cell_length_a  9.6930000000
_cell_length_b  9.6930000000
_cell_length_c  5.9850000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4_{1}'
_symmetry_Int_Tables_Number  80
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z+1/2
  3  -y,x+1/2,z+1/4
  4  y+1/2,-x,z+3/4
  5  x+1/2,y+1/2,z+1/2
  6  -x,-y,z
  7  -y+1/2,x,z+3/4
  8  y,-x+1/2,z+1/4
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
Nb1 1.0000000000 0.7621000000 0.0076000000 0.5299000000  Biso 1.0 Nb 8 b
Nb2 1.0000000000 0.7455000000 0.9909000000 0.9804000000  Biso 1.0 Nb 8 b
O3 1.0000000000 0.3974000000 0.1497000000 0.0077000000  Biso 1.0 O 8 b
O4 1.0000000000 0.6102000000 0.8642000000 0.4902000000  Biso 1.0 O 8 b
O5 1.0000000000 0.6086000000 0.3609000000 0.5064000000  Biso 1.0 O 8 b
O6 1.0000000000 0.6500000000 0.1038000000 0.2484000000  Biso 1.0 O 8 b
