data_[Hf3I1Cl7]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.1409]
_cell_length_b [7.1409]
_cell_length_c [18.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf3ICl7]
_chemical_formula_sum '[Hf3 I1 Cl7]'
_cell_volume [834.3796]
_cell_formula_units_Z [1]
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  3  0.1885  0.3769  0.5000  1
  I  I1  1  0.3333  0.6667  0.3785  1
  Cl  Cl2  3  0.0039  0.5019  0.5847  1
  Cl  Cl3  3  0.3313  0.1657  0.4307  1
  Cl  Cl4  1  0.0000  0.0000  0.5755  1
]