# 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:  FeNa2O5Sb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C5D_oP72_60_d_2cd_5d_2c-001

# Last updated on 2024/08/01

data_Fe8Na16O40Sb8
_pd_phase_name Fe8Na16O40Sb8
_cell_length_a  10.8875000000
_cell_length_b  15.6991000000
_cell_length_c  5.3323000000
_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
Na2 1.0000000000 -0.0000000000 0.4066000000 0.2500000000  Biso 1.0 Na 4 c
Na3 1.0000000000 -0.0000000000 0.0409000000 0.2500000000  Biso 1.0 Na 4 c
Sb10 1.0000000000 -0.0000000000 0.7224100000 0.2500000000  Biso 1.0 Sb 4 c
Sb11 1.0000000000 -0.0000000000 0.1730300000 0.2500000000  Biso 1.0 Sb 4 c
Fe1 1.0000000000 0.2751000000 0.9417900000 0.7404000000  Biso 1.0 Fe 8 d
Na4 1.0000000000 0.7545000000 0.3218000000 0.3139000000  Biso 1.0 Na 8 d
O5 1.0000000000 0.6120000000 0.1376000000 0.1210000000  Biso 1.0 O 8 d
O6 1.0000000000 0.5932000000 0.3156000000 0.0670000000  Biso 1.0 O 8 d
O7 1.0000000000 0.3857000000 0.4170000000 0.8658000000  Biso 1.0 O 8 d
O8 1.0000000000 0.4036000000 0.2377000000 0.9308000000  Biso 1.0 O 8 d
O9 1.0000000000 0.3085000000 0.0423000000 0.9005000000  Biso 1.0 O 8 d
