data_[Fe12O6F18]
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 [9.2633]
_cell_length_b [6.9111]
_cell_length_c [6.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe12 O6 F18]'
_cell_volume [425.6365]
_cell_formula_units_Z [6]
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  0.1673  0.0000  0.5004  1.0
  Fe  Fe1  4  0.3330  0.0000  0.9805  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0316  1.0
  Fe  Fe3  2  0.5000  0.0000  0.5285  1.0
  O  O4  4  0.3288  0.0000  0.6826  1.0
  O  O5  2  0.0000  0.0000  0.3258  1.0
  F  F6  8  0.1685  0.2059  0.0005  1.0
  F  F7  4  0.3362  0.0000  0.2937  1.0
  F  F8  4  0.5000  0.2048  0.9924  1.0
  F  F9  2  0.0000  0.0000  0.7127  1.0
]