data_[Fe12O8F16]
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 [6.6300]
_cell_length_b [7.0383]
_cell_length_c [9.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe12 O8 F16]'
_cell_volume [433.0116]
_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  0.0128  0.5000  0.1573  1.0
  Fe  Fe1  4  0.0260  0.0000  0.6646  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe3  2  0.0000  0.5000  0.5000  1.0
  O  O4  4  0.1690  0.5000  0.3320  1.0
  O  O5  4  0.2024  0.5000  0.9961  1.0
  F  F6  8  0.0039  0.1984  0.8397  1.0
  F  F7  4  0.0000  0.2078  0.5000  1.0
  F  F8  4  0.2103  0.5000  0.6664  1.0
]