data_[Hf8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6574]
_cell_length_b [3.4634]
_cell_length_c [9.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Br3]
_chemical_formula_sum '[Hf8 Br12]'
_cell_volume [589.9752]
_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  0.0593  0.0000  0.1875  1.0
  Hf  Hf1  4  0.0876  0.5000  0.9581  1.0
  Br  Br2  4  0.0694  0.0000  0.7343  1.0
  Br  Br3  4  0.1311  0.5000  0.4135  1.0
  Br  Br4  4  0.1979  0.0000  0.1388  1.0
]