data_TiPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.55
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPPd2
_chemical_formula_sum   'Ti1 P1 Pd2'
_cell_volume   60.77
_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  0.63  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.63  0.78  0.32  1.0
  Pd  Pd2  1  0.63  0.78  0.94  1.0

data_TiPPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.55
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPPd2
_chemical_formula_sum   'Ti1 P1 Pd2'
_cell_volume   60.77
_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  0.63  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.63  0.78  0.32  1.0
  Pd  Pd3  1  0.63  0.78  0.94  1.0

Ti P Pd Pd
Ti P Pd Pd 0 2 - - o 0 3 - - o 0 1 o o + 1 3 - - - 1 2 - - o 2 3 o o - 