data_[Fe4H2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.4536]
_cell_length_b [3.4536]
_cell_length_c [11.9761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Fe2HF4]
_chemical_formula_sum '[Fe4 H2 F8]'
_cell_volume [142.8466]
_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  0.0000  0.0000  0.3645  1
  H  H1  2  0.0000  0.0000  0.0000  1
  F  F2  4  0.0000  0.0000  0.1963  1
  F  F3  4  0.0000  0.5000  0.0000  1
]