data_[Ti16Al2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8954]
_cell_length_b [3.9135]
_cell_length_c [7.0571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8AlBi2]
_chemical_formula_sum '[Ti16 Al2 Bi4]'
_cell_volume [413.0777]
_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
[
  Ti  Ti0  4  0.0395  0.0000  0.7610  1.0
  Ti  Ti1  4  0.0765  0.5000  0.4413  1.0
  Ti  Ti2  4  0.1301  0.0000  0.1889  1.0
  Ti  Ti3  4  0.1682  0.5000  0.9225  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi5  4  0.2107  0.0000  0.6617  1.0
]