# 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 (P2221)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_oP40_17_abcd_2e_abcd4e-001

# Last updated on 2024/07/17

data_ABC3_oP40_17_abcd_2e_abcd4e-001
_pd_phase_name ABC3_oP40_17_abcd_2e_abcd4e-001
_cell_length_a  5.5040000000
_cell_length_b  5.5680000000
_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  'P222_{1}'
_symmetry_Int_Tables_Number  17
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
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 0.4810000000 0.0000000000 0.0000000000  Biso 1.0 Na 2 a
O2   1.0000000000 0.9750000000 0.0000000000 0.0000000000  Biso 1.0 O  2 a
Na3  1.0000000000 0.0190000000 0.5000000000 0.0000000000  Biso 1.0 Na 2 b
O4   1.0000000000 0.5250000000 0.5000000000 0.0000000000  Biso 1.0 O  2 b
Na5  1.0000000000 0.0000000000 0.5190000000 0.2500000000  Biso 1.0 Na 2 c
O6   1.0000000000 0.0000000000 0.0250000000 0.2500000000  Biso 1.0 O  2 c
Na7  1.0000000000 0.5000000000 0.9810000000 0.2500000000  Biso 1.0 Na 2 d
O8   1.0000000000 0.5000000000 0.4750000000 0.2500000000  Biso 1.0 O  2 d
Nb9  1.0000000000 0.0140000000 0.0050000000 0.3750000000  Biso 1.0 Nb 4 e
Nb10 1.0000000000 0.5140000000 0.5050000000 0.3750000000  Biso 1.0 Nb 4 e
O11  1.0000000000 0.2500000000 0.2500000000 0.3750000000  Biso 1.0 O  4 e
O12  1.0000000000 0.7500000000 0.2500000000 0.3750000000  Biso 1.0 O  4 e
O13  1.0000000000 0.2500000000 0.7500000000 0.3750000000  Biso 1.0 O  4 e
O14  1.0000000000 0.7500000000 0.7500000000 0.3750000000  Biso 1.0 O  4 e
