data_[Hf8Ti8Br24]
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/c]
_cell_length_a [17.2013]
_cell_length_b [11.3396]
_cell_length_c [6.6311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfTiBr3]
_chemical_formula_sum '[Hf8 Ti8 Br24]'
_cell_volume [1233.4017]
_cell_formula_units_Z [8]
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  0.0000  0.2726  0.2500  1
  Hf  Hf1  4  0.0000  0.2871  0.7500  1
  Ti  Ti2  8  0.0678  0.4881  0.1587  1
  Br  Br3  8  0.0945  0.1558  0.5813  1
  Br  Br4  8  0.1253  0.2362  0.0958  1
  Br  Br5  8  0.1863  0.4621  0.5034  1
]