data_[Hf12Si2Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6244]
_cell_length_b [8.1332]
_cell_length_c [11.0686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6SiBi3]
_chemical_formula_sum '[Hf12 Si2 Bi6]'
_cell_volume [478.6923]
_cell_formula_units_Z [2]
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  0.0001  0.5967  0.2667  1
  Hf  Hf1  4  0.1981  0.7098  0.0672  1
  Hf  Hf2  4  0.3898  0.1449  0.0378  1
  Si  Si3  2  0.0000  0.0000  0.0000  1
  Bi  Bi4  4  0.3079  0.1243  0.7266  1
  Bi  Bi5  2  0.5000  0.0000  0.5000  1
]