data_[Hf8Ti4Bi8]
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 [Cmc2_1]
_cell_length_a [4.8989]
_cell_length_b [16.1158]
_cell_length_c [5.8350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf2TiBi2]
_chemical_formula_sum '[Hf8 Ti4 Bi8]'
_cell_volume [460.6687]
_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  0.0000  0.0333  0.1600  1.0
  Hf  Hf1  4  0.0000  0.1591  0.6547  1.0
  Ti  Ti2  4  0.0000  0.3741  0.4438  1.0
  Bi  Bi3  4  0.0000  0.2183  0.1475  1.0
  Bi  Bi4  4  0.0000  0.4365  0.9597  1.0
]