data_[Hf4H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.4200]
_cell_length_b [14.3034]
_cell_length_c [6.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [HfHBr3]
_chemical_formula_sum '[Hf4 H4 Br12]'
_cell_volume [815.1483]
_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  0.2500  0.2104  0.7319  1.0
  H  H1  4  0.2500  0.2008  0.4418  1.0
  Br  Br2  8  0.0163  0.6416  0.1655  1.0
  Br  Br3  4  0.2500  0.1184  0.0870  1.0
]