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 [3.1420]
_cell_length_b [9.6392]
_cell_length_c [4.8275]
_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 [146.2075]
_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  0.3618  0.0300  1
  Fe  Fe1  2  0.0000  0.8702  0.9812  1
  O  O2  2  0.0000  0.7155  0.6929  1
  F  F3  2  0.0000  0.0179  0.2860  1
  F  F4  2  0.0000  0.2365  0.7033  1
  F  F5  2  0.0000  0.5270  0.3067  1
]