data_[Fe6O6F6]
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 [P1]
_cell_length_a [4.7462]
_cell_length_b [5.6780]
_cell_length_c [7.7856]
_cell_angle_alpha [85.5683]
_cell_angle_beta [89.8562]
_cell_angle_gamma [89.2536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe6 O6 F6]'
_cell_volume [209.1699]
_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  1  0.0268  0.0007  0.9785  1.0
  Fe  Fe1  1  0.4344  0.5053  0.0078  1.0
  Fe  Fe2  1  0.5292  0.8419  0.6677  1.0
  Fe  Fe3  1  0.5319  0.1801  0.3378  1.0
  Fe  Fe4  1  0.9841  0.6543  0.3383  1.0
  Fe  Fe5  1  0.9856  0.3202  0.6719  1.0
  O  O6  1  0.1915  0.2981  0.8918  1.0
  O  O7  1  0.3016  0.4596  0.2404  1.0
  O  O8  1  0.3142  0.7987  0.8910  1.0
  O  O9  1  0.6939  0.8723  0.4322  1.0
  O  O10  1  0.8052  0.0362  0.7667  1.0
  O  O11  1  0.8069  0.3733  0.4448  1.0
  F  F12  1  0.1901  0.9605  0.2277  1.0
  F  F13  1  0.2015  0.6300  0.5712  1.0
  F  F14  1  0.2995  0.1276  0.5605  1.0
  F  F15  1  0.6976  0.5354  0.7756  1.0
  F  F16  1  0.6984  0.2032  0.0986  1.0
  F  F17  1  0.8077  0.7027  0.0975  1.0
]