# 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:  beta-NaFeO2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_oP16_33_a_a_2a-001 

# Last updated on 2025/07/23

data_beta-NaFeO2
_pd_phase_name beta-NaFeO2
_cell_length_a  5.6793000000
_cell_length_b  7.1243000000
_cell_length_c  5.3784000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pna2_{1}'
_symmetry_Int_Tables_Number  33
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x+1/2,-y+1/2,z
  4  -x+1/2,y+1/2,z+1/2
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 0.0682200000 0.1265800000 0.0000000000  Biso 1.0 Fe 4 a
Na2 1.0000000000 0.4241000000 0.1229000000 0.5030000000  Biso 1.0 Na 4 a
O3  1.0000000000 0.0424000000 0.0875000000 0.6560000000  Biso 1.0 O  4 a
O4  1.0000000000 0.3877000000 0.1610000000 0.9169000000  Biso 1.0 O  4 a
