data_[Hf2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8217]
_cell_length_b [9.0932]
_cell_length_c [7.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [HfI4]
_chemical_formula_sum '[Hf2 I8]'
_cell_volume [485.6500]
_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
[
  Hf  Hf0  2  0.5000  0.3521  0.2500  1.0
  I  I1  4  0.2595  0.1580  0.0298  1.0
  I  I2  4  0.2862  0.3977  0.5050  1.0
]