# 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:  FeNb2O6 (columbite, E5_1)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C6_oP36_60_c_d_3d-001

# Last updated on 2024/07/30

data_AB2C6_oP36_60_c_d_3d-001
_pd_phase_name AB2C6_oP36_60_c_d_3d-001
_cell_length_a  14.2661000000
_cell_length_b  5.7334000000
_cell_length_c  5.0495000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcn'
_symmetry_Int_Tables_Number  60
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  -x,y,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z+1/2
  7  x,-y,z+1/2
  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
Fe1 1.0000000000 0.0000000000 0.3311000000 0.2500000000  Biso 1.0 Fe 4 c
Nb2 1.0000000000 0.3389000000 0.3191000000 0.2506000000  Biso 1.0 Nb 8 d
O3  1.0000000000 0.0963000000 0.1041000000 0.0727000000  Biso 1.0 O  8 d
O4  1.0000000000 0.4189000000 0.1163000000 0.0990000000  Biso 1.0 O  8 d
O5  1.0000000000 0.7560000000 0.1236000000 0.0793000000  Biso 1.0 O  8 d
