data_[Fe12O2F22]
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]
_cell_length_a [9.4390]
_cell_length_b [6.8112]
_cell_length_c [7.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe6OF11]
_chemical_formula_sum '[Fe12 O2 F22]'
_cell_volume [455.1553]
_cell_formula_units_Z [2]
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  0.1508  0.4912  0.1527  1
  Fe  Fe1  4  0.1692  0.4956  0.6689  1
  Fe  Fe2  2  0.0000  0.0212  0.0000  1
  Fe  Fe3  2  0.0000  0.9977  0.5000  1
  O  O4  2  0.0000  0.3092  0.0000  1
  F  F5  4  0.0666  0.5032  0.3667  1
  F  F6  4  0.0997  0.9949  0.3051  1
  F  F7  4  0.1762  0.1925  0.6749  1
  F  F8  4  0.1763  0.8005  0.6736  1
  F  F9  4  0.2376  0.0011  0.0308  1
  F  F10  2  0.0000  0.7141  0.0000  1
]