data_[Hf16Sn4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7190]
_cell_length_b [8.7190]
_cell_length_c [8.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hf4SnBi2]
_chemical_formula_sum '[Hf16 Sn4 Bi8]'
_cell_volume [665.0499]
_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  16  0.0786  0.1731  0.7887  1
  Sn  Sn1  4  0.0000  0.0000  0.5000  1
  Bi  Bi2  8  0.1207  0.2500  0.1250  1
]