data_[Ti16Si2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8319]
_cell_length_b [4.7813]
_cell_length_c [5.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8SiBi2]
_chemical_formula_sum '[Ti16 Si2 Bi4]'
_cell_volume [393.6951]
_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  0.0423  0.0000  0.2537  1
  Ti  Ti1  4  0.0843  0.5000  0.5386  1
  Ti  Ti2  4  0.1640  0.5000  0.1062  1
  Ti  Ti3  4  0.2346  0.0000  0.3372  1
  Si  Si4  2  0.0000  0.5000  0.0000  1
  Bi  Bi5  4  0.1505  0.0000  0.7928  1
]