data_[Fe12O16F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2507]
_cell_length_b [6.4032]
_cell_length_c [7.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3(O2F)2]
_chemical_formula_sum '[Fe12 O16 F8]'
_cell_volume [403.6212]
_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
[
  Fe  Fe0  4  0.1648  0.0000  0.6713  1.0
  Fe  Fe1  4  0.1847  0.0000  0.1623  1.0
  Fe  Fe2  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe3  2  0.0000  0.5000  0.5000  1.0
  O  O4  8  0.1713  0.3046  0.1626  1.0
  O  O5  4  0.0000  0.1930  0.5000  1.0
  O  O6  4  0.0942  0.5000  0.7836  1.0
  F  F7  4  0.0550  0.0000  0.8670  1.0
  F  F8  4  0.2349  0.5000  0.5362  1.0
]