data_[Ti16Al2Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3660]
_cell_length_b [3.9601]
_cell_length_c [6.9966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8AlPb2]
_chemical_formula_sum '[Ti16 Al2 Pb4]'
_cell_volume [405.2404]
_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  0.0441  0.0000  0.7526  1.0
  Ti  Ti1  4  0.0784  0.5000  0.4377  1.0
  Ti  Ti2  4  0.1270  0.0000  0.1788  1.0
  Ti  Ti3  4  0.1748  0.5000  0.9277  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb5  4  0.2184  0.0000  0.6534  1.0
]