data_[Hf6Ti2Bi8]
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 [Pmmn]
_cell_length_a [5.2962]
_cell_length_b [10.5463]
_cell_length_c [7.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Hf3TiBi4]
_chemical_formula_sum '[Hf6 Ti2 Bi8]'
_cell_volume [442.1227]
_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  0.0000  0.2477  0.6041  1.0
  Hf  Hf1  2  0.0000  0.5000  0.3928  1.0
  Ti  Ti2  2  0.0000  0.0000  0.4102  1.0
  Bi  Bi3  4  0.0000  0.2403  0.2084  1.0
  Bi  Bi4  2  0.0000  0.0000  0.7984  1.0
  Bi  Bi5  2  0.0000  0.5000  0.7853  1.0
]