data_[Fe4O2F6]
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 [Pmn2_1]
_cell_length_a [3.1419]
_cell_length_b [9.6402]
_cell_length_c [4.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe4 O2 F6]'
_cell_volume [146.2607]
_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  2  0.0000  0.1299  0.9811  1.0
  Fe  Fe1  2  0.0000  0.6382  0.0298  1.0
  O  O2  2  0.0000  0.2844  0.6928  1.0
  F  F3  2  0.0000  0.4731  0.3072  1.0
  F  F4  2  0.0000  0.7633  0.7032  1.0
  F  F5  2  0.0000  0.9823  0.2858  1.0
]