data_[Hf4Ti4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6779]
_cell_length_b [3.4354]
_cell_length_c [9.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTiBr3]
_chemical_formula_sum '[Hf4 Ti4 Br12]'
_cell_volume [571.9688]
_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  0.0815  0.5000  0.9634  1.0
  Ti  Ti1  4  0.0585  0.0000  0.1922  1.0
  Br  Br2  4  0.0672  0.0000  0.7381  1.0
  Br  Br3  4  0.1252  0.5000  0.4101  1.0
  Br  Br4  4  0.1919  0.0000  0.1462  1.0
]