data_[Ti21Sn12]
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 [R-3m]
_cell_length_a [5.6945]
_cell_length_b [5.6945]
_cell_length_c [22.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti7Sn4]
_chemical_formula_sum '[Ti21 Sn12]'
_cell_volume [626.9286]
_cell_formula_units_Z [3]
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  18  0.0090  0.5045  0.1075  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Sn  Sn2  6  0.0000  0.0000  0.1215  1
  Sn  Sn3  6  0.0000  0.0000  0.3319  1
]