data_[Ti12Sn2Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.8028]
_cell_length_b [6.2551]
_cell_length_c [9.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6SnBi]
_chemical_formula_sum '[Ti12 Sn2 Bi2]'
_cell_volume [295.4111]
_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  0.0000  0.2366  0.6598  1.0
  Ti  Ti1  4  0.5000  0.2314  0.8413  1.0
  Ti  Ti2  2  0.0000  0.0000  0.3780  1.0
  Ti  Ti3  2  0.5000  0.0000  0.1209  1.0
  Sn  Sn4  2  0.0000  0.0000  0.9213  1.0
  Bi  Bi5  2  0.5000  0.0000  0.5779  1.0
]