data_[Ti20Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.6589]
_cell_length_b [7.2484]
_cell_length_c [9.1242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti5Pb3]
_chemical_formula_sum '[Ti20 Pb12]'
_cell_volume [638.8072]
_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  0.2919  0.5486  1
  Ti  Ti1  8  0.2277  0.2606  0.7500  1
  Ti  Ti2  4  0.0000  0.0032  0.2500  1
  Pb  Pb3  8  0.2092  0.0000  0.0000  1
  Pb  Pb4  4  0.0000  0.4145  0.2500  1
]