# 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 (Cmcm-Lueshite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_oC40_63_2c_d_efg-001

# Last updated on 2024/07/17

data_ABC3_oC40_63_2c_d_efg-001
_pd_phase_name ABC3_oC40_63_2c_d_efg-001
_cell_length_a  7.8679000000
_cell_length_b  7.8624000000
_cell_length_c  7.8713000000
_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
Na1 1.0000000000 0.0000000000 0.0105000000 0.2500000000  Biso 1.0 Na 4 c
Na2 1.0000000000 0.0000000000 0.4836000000 0.2500000000  Biso 1.0 Na 4 c
Nb3 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Nb 8 d
O4  1.0000000000 0.2809000000 0.0000000000 0.0000000000  Biso 1.0 O  8 e
O5  1.0000000000 0.0000000000 0.2338000000 0.0092000000  Biso 1.0 O  8 f
O6  1.0000000000 0.7771000000 0.7579000000 0.2500000000  Biso 1.0 O  8 g
