data_[Hf2Ti8Bi6]
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 [Immm]
_cell_length_a [3.2502]
_cell_length_b [8.8576]
_cell_length_c [12.2018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfTi4Bi3]
_chemical_formula_sum '[Hf2 Ti8 Bi6]'
_cell_volume [351.2784]
_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  2  0.0000  0.5000  0.5000  1
  Ti  Ti1  8  0.0000  0.2351  0.3691  1
  Bi  Bi2  4  0.0000  0.0000  0.2104  1
  Bi  Bi3  2  0.0000  0.5000  0.0000  1
]