data_TiPd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Pb
_chemical_formula_sum   'Ti1 Pd2 Pb1'
_cell_volume   73.52
_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
  Pd  Pd1  1  0.26  0.0  0.41  1.0
  Pd  Pd2  1  0.26  0.0  0.38  1.0
  Pb  Pb0  1  0.0  0.0  0.4  1.0

data_TiPd2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2Pb
_chemical_formula_sum   'Ti1 Pd2 Pb1'
_cell_volume   73.52
_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
  Pd  Pd1  1  0.26  0.0  0.38  1.0
  Pd  Pd2  1  0.26  0.0  0.41  1.0
  Pb  Pb3  1  0.0  0.0  0.4  1.0

Ti Pd Pd Pb
Ti Pd Pd Pb 0 0 o + o 0 0 + o o 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 