# 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:  F14Fe3Na5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A14B3C5_tP44_94_c3g_ad_bg-001

# Last updated on 2024/08/01

data_F28Fe6Na10
_pd_phase_name F28Fe6Na10
_cell_length_a  7.3450000000
_cell_length_b  7.3450000000
_cell_length_c  10.4000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}2_{1}2'
_symmetry_Int_Tables_Number  94
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y+1/2,x+1/2,z+1/2
  4  y+1/2,-x+1/2,z+1/2
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  y,x,-z
  8  -y,-x,-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
Fe5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Fe 2 a
Na7 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Na 2 b
F1 1.0000000000 0.0000000000 0.0000000000 0.8225000000  Biso 1.0 F 4 c
Fe6 1.0000000000 0.0000000000 0.5000000000 0.9984000000  Biso 1.0 Fe 4 d
F2 1.0000000000 0.7086000000 0.9976000000 0.6281000000  Biso 1.0 F 8 g
F3 1.0000000000 0.9713000000 0.6575000000 0.6242000000  Biso 1.0 F 8 g
F4 1.0000000000 0.5400000000 0.7500000000 0.5448000000  Biso 1.0 F 8 g
Na8 1.0000000000 0.7312000000 0.7348000000 0.7403000000  Biso 1.0 Na 8 g
