data_[Hf1H1I1Br1]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6514]
_cell_length_b [3.6514]
_cell_length_c [8.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HfHIBr]
_chemical_formula_sum '[Hf1 H1 I1 Br1]'
_cell_volume [95.4414]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.2790  1
  H  H1  1  0.0000  0.0000  0.3139  1
  I  I2  1  0.6667  0.3333  0.6032  1
  Br  Br3  1  0.3333  0.6667  0.0550  1
]