data_[Ti20Sn12]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.4514]
_cell_length_b [7.1459]
_cell_length_c [8.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti5Sn3]
_chemical_formula_sum '[Ti20 Sn12]'
_cell_volume [605.5592]
_cell_formula_units_Z [4]
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  8  0.0000  0.2878  0.5401  1.0
  Ti  Ti1  8  0.2303  0.2587  0.7500  1.0
  Ti  Ti2  4  0.0000  0.0139  0.2500  1.0
  Sn  Sn3  8  0.2116  0.0000  0.0000  1.0
  Sn  Sn4  4  0.0000  0.4283  0.2500  1.0
]