data_[Fe6O4F8]
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 [Pm]
_cell_length_a [4.7578]
_cell_length_b [9.4778]
_cell_length_c [4.7891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe6 O4 F8]'
_cell_volume [215.9121]
_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  0.5313  0.3232  0.5082  1.0
  Fe  Fe1  2  0.9751  0.1745  0.0109  1.0
  Fe  Fe2  1  0.5204  0.0000  0.4702  1.0
  Fe  Fe3  1  0.9822  0.5000  0.9676  1.0
  O  O4  2  0.6818  0.1665  0.3132  1.0
  O  O5  2  0.8037  0.3435  0.7983  1.0
  F  F6  2  0.2100  0.3503  0.2089  1.0
  F  F7  2  0.3022  0.1650  0.6966  1.0
  F  F8  1  0.1948  0.0000  0.2019  1.0
  F  F9  1  0.3106  0.5000  0.6886  1.0
  F  F10  1  0.6972  0.5000  0.3030  1.0
  F  F11  1  0.7864  0.0000  0.7969  1.0
]