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 [Amm2]
_cell_length_a [9.6933]
_cell_length_b [6.8687]
_cell_length_c [6.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe6OF11]
_chemical_formula_sum '[Fe12 O2 F22]'
_cell_volume [453.6666]
_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  0.1682  0.0000  0.4964  1.0
  Fe  Fe1  4  0.3486  0.0000  0.9906  1.0
  Fe  Fe2  2  0.0000  0.0000  0.9999  1.0
  Fe  Fe3  2  0.5000  0.0000  0.5194  1.0
  O  O4  2  0.5000  0.0000  0.8058  1.0
  F  F5  8  0.3302  0.2067  0.5004  1.0
  F  F6  4  0.0000  0.2017  0.4982  1.0
  F  F7  4  0.1722  0.0000  0.8009  1.0
  F  F8  4  0.1744  0.0000  0.1935  1.0
  F  F9  2  0.5000  0.0000  0.2142  1.0
]