data_[Fe6O8F4]
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 [Pnnm]
_cell_length_a [4.7103]
_cell_length_b [14.0286]
_cell_length_c [3.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Fe3(O2F)2]
_chemical_formula_sum '[Fe6 O8 F4]'
_cell_volume [201.7540]
_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  4  0.0659  0.3244  0.5000  1
  Fe  Fe1  2  0.0000  0.0000  0.5000  1
  O  O2  4  0.1680  0.9339  0.0000  1
  O  O3  4  0.2471  0.2659  0.0000  1
  F  F4  4  0.1565  0.6008  0.0000  1
]