data_[Ti12Sn2Pb2]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7791]
_cell_length_b [6.0143]
_cell_length_c [10.1906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6SnPb]
_chemical_formula_sum '[Ti12 Sn2 Pb2]'
_cell_volume [292.9041]
_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  0.2480  0.1638  1.0
  Ti  Ti1  4  0.5000  0.2440  0.3351  1.0
  Ti  Ti2  2  0.0000  0.0000  0.4075  1.0
  Ti  Ti3  2  0.5000  0.0000  0.0948  1.0
  Sn  Sn4  2  0.5000  0.0000  0.5843  1.0
  Pb  Pb5  2  0.0000  0.0000  0.9158  1.0
]