data_[Fe3F9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.2332]
_cell_length_b [5.2332]
_cell_length_c [6.9845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [FeF3]
_chemical_formula_sum '[Fe3 F9]'
_cell_volume [165.6551]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.3399  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  F  F2  6  0.0857  0.3304  0.1739  1.0
  F  F3  3  0.0000  0.6096  0.5000  1.0
]