data_[Hf6S2Br14]
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 [Cm]
_cell_length_a [13.0057]
_cell_length_b [7.5055]
_cell_length_c [9.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf3SBr7]
_chemical_formula_sum '[Hf6 S2 Br14]'
_cell_volume [689.1758]
_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  4  0.0581  0.2829  0.3850  1.0
  Hf  Hf1  2  0.3410  0.0000  0.3849  1.0
  S  S2  2  0.3702  0.0000  0.1532  1.0
  Br  Br3  4  0.0229  0.2505  0.6263  1.0
  Br  Br4  4  0.1342  0.2487  0.1824  1.0
  Br  Br5  2  0.2581  0.0000  0.5968  1.0
  Br  Br6  2  0.2722  0.5000  0.6267  1.0
  Br  Br7  2  0.3859  0.5000  0.1824  1.0
]