data_[Hf4S8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4509]
_cell_length_b [11.8463]
_cell_length_c [7.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(SCl)2]
_chemical_formula_sum '[Hf4 S8 Cl8]'
_cell_volume [539.3631]
_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  0.1438  0.5000  1.0
  S  S1  4  0.1370  0.0000  0.7817  1.0
  S  S2  4  0.1787  0.5000  0.3949  1.0
  Cl  Cl3  8  0.2254  0.2141  0.2889  1.0
]