data_[Ti16Sn2Bi4]
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 [C2/m]
_cell_length_a [14.1384]
_cell_length_b [4.6251]
_cell_length_c [7.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8SnBi2]
_chemical_formula_sum '[Ti16 Sn2 Bi4]'
_cell_volume [415.7654]
_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  0.0324  0.0000  0.7571  1.0
  Ti  Ti1  4  0.0827  0.5000  0.4414  1.0
  Ti  Ti2  4  0.1503  0.0000  0.1986  1.0
  Ti  Ti3  4  0.1737  0.5000  0.8938  1.0
  Sn  Sn4  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi5  4  0.2050  0.0000  0.6489  1.0
]