# 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:  NaNbO3 Lueshite (Pbcm)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_oP40_57_cd_e_cd2e-001

# Last updated on 2024/07/17

data_ABC3_oP40_57_cd_e_cd2e-001
_pd_phase_name ABC3_oP40_57_cd_e_cd2e-001
_cell_length_a  5.5060000000
_cell_length_b  5.5660000000
_cell_length_c  15.5200000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbcm'
_symmetry_Int_Tables_Number  57
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,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
Na1 1.0000000000 0.2430000000 0.2500000000 0.0000000000  Biso 1.0 Na 4 c
O2  1.0000000000 0.6960000000 0.2500000000 0.0000000000  Biso 1.0 O  4 c
Na3 1.0000000000 0.2390000000 0.2180000000 0.2500000000  Biso 1.0 Na 4 d
O4  1.0000000000 0.1910000000 0.7670000000 0.2500000000  Biso 1.0 O  4 d
Nb5 1.0000000000 0.2566000000 0.7722000000 0.6262000000  Biso 1.0 Nb 8 e
O6  1.0000000000 0.5360000000 0.5320000000 0.6400000000  Biso 1.0 O  8 e
O7  1.0000000000 0.9660000000 0.9670000000 0.6100000000  Biso 1.0 O  8 e
