# 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:  AlF7MgNa2 weberite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB7CD2_oI44_24_a_c3d_b_ab-001

# Last updated on 2024/08/01

data_Al4F28Mg4Na8
_pd_phase_name Al4F28Mg4Na8
_cell_length_a  7.0501914381
_cell_length_b  9.9792709732
_cell_length_c  7.2971981453
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  24
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  x+1/2,y+1/2,z+1/2
  6  -x,-y+1/2,z
  7  -x+1/2,y,-z
  8  x,-y,-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 0.5011000000 -0.0000000000 0.2500000000  Biso 1.0 Al 4 a
Na7 1.0000000000 0.9996000000 -0.0000000000 0.2500000000  Biso 1.0 Na 4 a
Mg6 1.0000000000 0.2500000000 0.7503000000 0.0000000000  Biso 1.0 Mg 4 b
Na8 1.0000000000 0.2500000000 0.2498000000 0.0000000000  Biso 1.0 Na 4 b
F2 1.0000000000 0.0000000000 0.2500000000 0.3861000000  Biso 1.0 F 4 c
F3 1.0000000000 0.9999000000 0.0856000000 0.9713000000  Biso 1.0 F 8 d
F4 1.0000000000 0.6838000000 0.3862000000 0.3181000000  Biso 1.0 F 8 d
F5 1.0000000000 0.3148000000 0.3885000000 0.3209000000  Biso 1.0 F 8 d
