data_[Fe2O4F2]
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 [4.9129]
_cell_length_b [4.9912]
_cell_length_c [5.1037]
_cell_angle_alpha [88.4661]
_cell_angle_beta [64.4954]
_cell_angle_gamma [61.2418]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeO2F]
_chemical_formula_sum '[Fe2 O4 F2]'
_cell_volume [96.4145]
_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  1  0.4312  0.3712  0.7784  1
  Fe  Fe1  1  0.4448  0.8428  0.2670  1
  O  O2  1  0.2896  0.5898  0.5128  1
  O  O3  1  0.4463  0.7089  0.9089  1
  O  O4  1  0.4561  0.0020  0.6174  1
  O  O5  1  0.9303  0.0839  0.4934  1
  F  F6  1  0.5449  0.1508  0.0818  1
  F  F7  1  0.9416  0.5233  0.0978  1
]