data_[Al12O16F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1013]
_cell_length_b [8.6346]
_cell_length_c [4.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al3(O2F)2]
_chemical_formula_sum '[Al12 O16 F8]'
_cell_volume [381.4153]
_cell_formula_units_Z [4]
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  8  0.1304  0.5811  0.5864  1
  Al  Al1  4  0.0622  0.2500  0.8984  1
  O  O2  8  0.0105  0.0863  0.6997  1
  O  O3  4  0.0339  0.7500  0.7794  1
  O  O4  4  0.2465  0.7500  0.4688  1
  F  F5  8  0.2484  0.5529  0.8929  1
]