# 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:  Nb12O29

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A12B29_mC82_12_6i_a14i-001

# Last updated on 2024/08/01

data_Nb24O58
_pd_phase_name Nb24O58
_cell_length_a  30.0764120960
_cell_length_b  3.8320000000
_cell_length_c  20.5357951461
_cell_angle_alpha  90.0000000000
_cell_angle_beta  151.0640021103
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
O7  1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O  2 a
Nb1 1.0000000000 0.9049000000 0.0000000000 0.9418000000  Biso 1.0 Nb 4 i
Nb2 1.0000000000 0.0909000000 0.0000000000 0.3148000000  Biso 1.0 Nb 4 i
Nb3 1.0000000000 0.7273000000 0.0000000000 0.5830000000  Biso 1.0 Nb 4 i
Nb4 1.0000000000 0.7160000000 0.0000000000 0.8350000000  Biso 1.0 Nb 4 i
Nb5 1.0000000000 0.9000000000 0.0000000000 0.2024000000  Biso 1.0 Nb 4 i
Nb6 1.0000000000 0.5331000000 0.0000000000 0.4660000000  Biso 1.0 Nb 4 i
O10 1.0000000000 0.1910000000 0.0000000000 0.5240000000  Biso 1.0 O  4 i
O11 1.0000000000 0.4130000000 0.0000000000 0.9700000000  Biso 1.0 O  4 i
O12 1.0000000000 0.6100000000 0.0000000000 0.3660000000  Biso 1.0 O  4 i
O13 1.0000000000 0.8120000000 0.0000000000 0.7580000000  Biso 1.0 O  4 i
O14 1.0000000000 0.7930000000 0.0000000000 0.8680000000  Biso 1.0 O  4 i
O15 1.0000000000 0.9900000000 0.0000000000 0.2600000000  Biso 1.0 O  4 i
O16 1.0000000000 0.6240000000 0.0000000000 0.5300000000  Biso 1.0 O  4 i
O17 1.0000000000 0.5910000000 0.0000000000 0.6220000000  Biso 1.0 O  4 i
O18 1.0000000000 0.8040000000 0.0000000000 0.0240000000  Biso 1.0 O  4 i
O19 1.0000000000 0.0050000000 0.0000000000 0.4180000000  Biso 1.0 O  4 i
O20 1.0000000000 0.1880000000 0.0000000000 0.8220000000  Biso 1.0 O  4 i
O21 1.0000000000 0.4130000000 0.0000000000 0.2460000000  Biso 1.0 O  4 i
O8  1.0000000000 0.1830000000 0.0000000000 0.3780000000  Biso 1.0 O  4 i
O9  1.0000000000 0.0000000000 0.0000000000 0.1360000000  Biso 1.0 O  4 i
