data_[Ti12In4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7177]
_cell_length_b [7.2683]
_cell_length_c [10.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti3InPb]
_chemical_formula_sum '[Ti12 In4 Pb4]'
_cell_volume [421.6046]
_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  0.1740  0.5683  0.7659  1
  Ti  Ti1  4  0.1070  0.7500  0.2710  1
  In  In2  4  0.0370  0.2500  0.9987  1
  Pb  Pb3  4  0.0000  0.0000  0.5000  1
]