data_[Fe12O4F20]
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 [Amm2]
_cell_length_a [9.6711]
_cell_length_b [6.9263]
_cell_length_c [6.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [447.9635]
_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  0.1755  0.0000  0.9923  1.0
  Fe  Fe1  4  0.3377  0.0000  0.5173  1.0
  Fe  Fe2  2  0.0000  0.0000  0.4946  1.0
  Fe  Fe3  2  0.5000  0.0000  0.9704  1.0
  O  O4  4  0.3431  0.0000  0.8042  1.0
  F  F5  8  0.1726  0.1954  0.4988  1.0
  F  F6  4  0.3486  0.0000  0.2107  1.0
  F  F7  4  0.5000  0.2036  0.5011  1.0
  F  F8  2  0.0000  0.0000  0.1913  1.0
  F  F9  2  0.0000  0.0000  0.7974  1.0
]