# 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:  LiFe5O8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BC8_cP56_212_cd_a_ce-001 

# Last updated on 2025/05/23

data_LiFe5O8
_pd_phase_name LiFe5O8
_cell_length_a  8.3339000000
_cell_length_b  8.3339000000
_cell_length_c  8.3339000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{3}32'
_symmetry_Int_Tables_Number  212
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  z,x,y
  6  z+1/2,-x+1/2,-y
  7  -z+1/2,-x,y+1/2
  8  -z,x+1/2,-y+1/2
  9  y,z,x
  10  -y,z+1/2,-x+1/2
  11  y+1/2,-z+1/2,-x
  12  -y+1/2,-z,x+1/2
  13  y+1/4,x+3/4,-z+3/4
  14  -y+1/4,-x+1/4,-z+1/4
  15  y+3/4,-x+3/4,z+1/4
  16  -y+3/4,x+1/4,z+3/4
  17  x+1/4,z+3/4,-y+3/4
  18  -x+3/4,z+1/4,y+3/4
  19  -x+1/4,-z+1/4,-y+1/4
  20  x+3/4,-z+3/4,y+1/4
  21  z+1/4,y+3/4,-x+3/4
  22  z+3/4,-y+3/4,x+1/4
  23  -z+3/4,y+1/4,x+3/4
  24  -z+1/4,-y+1/4,-x+1/4
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
Li1 1.0000000000 0.1250000000 0.1250000000 0.1250000000  Biso 1.0 Li  4 a
Fe2 1.0000000000 0.4978000000 0.4978000000 0.4978000000  Biso 1.0 Fe  8 c
O3  1.0000000000 0.8848000000 0.8848000000 0.8848000000  Biso 1.0 O   8 c
Fe4 1.0000000000 0.1250000000 0.6324000000 0.6176000000  Biso 1.0 Fe 12 d
O5  1.0000000000 0.6169000000 0.6278000000 0.8839000000  Biso 1.0 O  24 e
