data_[Hf4I16]
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 [C2/c]
_cell_length_a [14.9029]
_cell_length_b [9.1509]
_cell_length_c [7.1927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfI4]
_chemical_formula_sum '[Hf4 I16]'
_cell_volume [980.7499]
_cell_formula_units_Z [4]
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  4  0.0000  0.3531  0.2500  1.0
  I  I1  8  0.1072  0.3983  0.9265  1.0
  I  I2  8  0.1193  0.1596  0.3946  1.0
]