data_[Fe8O4F12]
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 [Imma]
_cell_length_a [6.2358]
_cell_length_b [6.9256]
_cell_length_c [6.7149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe8 O4 F12]'
_cell_volume [289.9906]
_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  0.0000  0.2500  0.2875  1.0
  Fe  Fe1  4  0.2500  0.2500  0.7500  1.0
  O  O2  4  0.0000  0.2500  0.5826  1.0
  F  F3  8  0.2500  0.0435  0.2500  1.0
  F  F4  4  0.0000  0.2500  0.9646  1.0
]