# 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 J26

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6C3_mP20_14_a_3e_be-001

# Last updated on 2024/08/01

data_Al2F12Na6
_pd_phase_name Al2F12Na6
_cell_length_a  7.7768983199
_cell_length_b  5.6012000000
_cell_length_c  9.4899644510
_cell_angle_alpha  90.0000000000
_cell_angle_beta  145.2160202088
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Na5 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Na 2 b
F2 1.0000000000 0.3204000000 0.9558000000 0.1016000000  Biso 1.0 F 4 e
F3 1.0000000000 0.7728000000 0.6733000000 0.2278000000  Biso 1.0 F 4 e
F4 1.0000000000 0.1005000000 0.7313000000 0.1622000000  Biso 1.0 F 4 e
Na6 1.0000000000 0.2405000000 0.5508000000 0.9879000000  Biso 1.0 Na 4 e
