# 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:  AlF6Na3 cryolite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C3_oI20_71_a_el_bf-001

# Last updated on 2024/08/01

data_Al2F12Na6
_pd_phase_name Al2F12Na6
_cell_length_a  7.9619000000
_cell_length_b  5.6333000000
_cell_length_c  5.6273000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Immm'
_symmetry_Int_Tables_Number  71
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  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+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  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+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
Al1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 2 a
Na4 1.0000000000 0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Na 2 b
F2 1.0000000000 0.2192000000 0.0000000000 0.0000000000  Biso 1.0 F 4 e
Na5 1.0000000000 0.2485000000 0.5000000000 0.0000000000  Biso 1.0 Na 4 f
F3 1.0000000000 -0.0000000000 0.2335000000 0.2166000000  Biso 1.0 F 8 l
