data_[Ti6Pb6]
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 [Pmc2_1]
_cell_length_a [5.1352]
_cell_length_b [9.6732]
_cell_length_c [5.2222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TiPb]
_chemical_formula_sum '[Ti6 Pb6]'
_cell_volume [259.4066]
_cell_formula_units_Z [6]
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  2  0.0000  0.0734  0.4412  1
  Ti  Ti1  2  0.0000  0.4171  0.4742  1
  Ti  Ti2  2  0.5000  0.0700  0.9007  1
  Pb  Pb3  2  0.0000  0.2352  0.9538  1
  Pb  Pb4  2  0.5000  0.2205  0.3893  1
  Pb  Pb5  2  0.5000  0.4231  0.8407  1
]