data_[Hf4S8Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8123]
_cell_length_b [12.0656]
_cell_length_c [7.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(SBr)2]
_chemical_formula_sum '[Hf4 S8 Br8]'
_cell_volume [603.0588]
_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  0.1403  0.0000  1.0
  S  S1  4  0.1319  0.0000  0.2712  1.0
  S  S2  4  0.1950  0.5000  0.8997  1.0
  Br  Br3  8  0.2280  0.7903  0.7825  1.0
]