data_[Fe4O4F4]
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 [P2/m]
_cell_length_a [4.7925]
_cell_length_b [3.0727]
_cell_length_c [9.5830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe4 O4 F4]'
_cell_volume [141.0792]
_cell_formula_units_Z [4]
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  2  0.4269  0.5000  0.7520  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  1  0.0000  0.0000  0.5000  1.0
  O  O3  2  0.1821  0.5000  0.9047  1.0
  O  O4  2  0.2876  0.0000  0.6450  1.0
  F  F5  2  0.1985  0.5000  0.4027  1.0
  F  F6  2  0.3235  0.0000  0.1616  1.0
]