data_TiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   5.55
_cell_angle_alpha   106.93
_cell_angle_beta   106.93
_cell_angle_gamma   30.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti1 Pb3'
_cell_volume   107.93
_cell_formula_units_Z   1
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  Ti3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.31  0.0  0.65  1.0
  Pb  Pb1  1  0.48  0.0  0.2  1.0
  Pb  Pb2  1  0.14  0.0  0.09  1.0

data_TiPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.55
_cell_length_c   6.37
_cell_angle_alpha   106.93
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti1 Pb3'
_cell_volume   107.93
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.09  0.14  1.0
  Pb  Pb2  1  0.0  0.2  0.48  1.0
  Pb  Pb3  1  0.0  0.65  0.31  1.0

Ti Pb Pb Pb