# 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_oC164_63_6f_3c13f-001

# Last updated on 2024/08/01

data_Nb48O116
_pd_phase_name Nb48O116
_cell_length_a  3.8350000000
_cell_length_b  20.7200000000
_cell_length_c  28.9000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z+1/2
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z+1/2
  15  x+1/2,-y+1/2,z+1/2
  16  -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 0.0400000000 0.2500000000  Biso 1.0 O  4 c
O8  1.0000000000 0.0000000000 0.6600000000 0.2500000000  Biso 1.0 O  4 c
O9  1.0000000000 0.0000000000 0.8500000000 0.2500000000  Biso 1.0 O  4 c
Nb1 1.0000000000 0.0000000000 0.9670000000 0.9510000000  Biso 1.0 Nb 8 f
Nb2 1.0000000000 0.0000000000 0.3300000000 0.9510000000  Biso 1.0 Nb 8 f
Nb3 1.0000000000 0.0000000000 0.1480000000 0.9510000000  Biso 1.0 Nb 8 f
Nb4 1.0000000000 0.0000000000 0.9660000000 0.8160000000  Biso 1.0 Nb 8 f
Nb5 1.0000000000 0.0000000000 0.3310000000 0.8150000000  Biso 1.0 Nb 8 f
Nb6 1.0000000000 0.0000000000 0.1480000000 0.8130000000  Biso 1.0 Nb 8 f
O10 1.0000000000 0.0000000000 0.4200000000 0.9500000000  Biso 1.0 O  8 f
O11 1.0000000000 0.0000000000 0.8400000000 0.9700000000  Biso 1.0 O  8 f
O12 1.0000000000 0.0000000000 0.2400000000 0.9500000000  Biso 1.0 O  8 f
O13 1.0000000000 0.0000000000 0.6600000000 0.9800000000  Biso 1.0 O  8 f
O14 1.0000000000 0.0000000000 0.0500000000 0.9500000000  Biso 1.0 O  8 f
O15 1.0000000000 0.0000000000 0.9600000000 0.8800000000  Biso 1.0 O  8 f
O16 1.0000000000 0.0000000000 0.3400000000 0.8900000000  Biso 1.0 O  8 f
O17 1.0000000000 0.0000000000 0.1500000000 0.8800000000  Biso 1.0 O  8 f
O18 1.0000000000 0.0000000000 0.4500000000 0.8200000000  Biso 1.0 O  8 f
O19 1.0000000000 0.0000000000 0.8600000000 0.8100000000  Biso 1.0 O  8 f
O20 1.0000000000 0.0000000000 0.2400000000 0.8200000000  Biso 1.0 O  8 f
O21 1.0000000000 0.0000000000 0.6500000000 0.8100000000  Biso 1.0 O  8 f
O22 1.0000000000 0.0000000000 0.0600000000 0.8200000000  Biso 1.0 O  8 f
