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 [C2/m]
_cell_length_a [9.2490]
_cell_length_b [6.9881]
_cell_length_c [7.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [444.2855]
_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  0.1625  0.0000  0.6698  1
  Fe  Fe1  4  0.1877  0.0000  0.1542  1
  Fe  Fe2  2  0.0000  0.5000  0.0000  1
  Fe  Fe3  2  0.0000  0.5000  0.5000  1
  O  O4  4  0.0818  0.5000  0.7837  1
  F  F5  8  0.1651  0.3109  0.1507  1
  F  F6  4  0.0000  0.2025  0.5000  1
  F  F7  4  0.0473  0.0000  0.8577  1
  F  F8  4  0.2265  0.5000  0.5253  1
]