data_[Hf16Ti24Bi8]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.0854]
_cell_length_b [9.6887]
_cell_length_c [16.6723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Hf2Ti3Bi]
_chemical_formula_sum '[Hf16 Ti24 Bi8]'
_cell_volume [982.9874]
_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  8  0.2386  0.0000  0.5000  1.0
  Hf  Hf1  8  0.2500  0.2500  0.2500  1.0
  Ti  Ti2  16  0.0000  0.2476  0.4212  1.0
  Ti  Ti3  8  0.0000  0.0000  0.3438  1.0
  Bi  Bi4  8  0.0000  0.0000  0.1690  1.0
]