data_[Al2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6280]
_cell_length_b [5.1933]
_cell_length_c [5.8574]
_cell_angle_alpha [65.7273]
_cell_angle_beta [88.2925]
_cell_angle_gamma [87.5292]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al2 F6]'
_cell_volume [100.5034]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Al  Al0  2  0.0001  0.3601  0.2661  1.0
  F  F1  2  0.0187  0.2790  0.9903  1.0
  F  F2  2  0.4996  0.6449  0.7291  1.0
  F  F3  1  0.0000  0.0000  0.5000  1.0
  F  F4  1  0.0000  0.5000  0.5000  1.0
]