data_Ti2PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   137.86
_cell_angle_beta   137.86
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PPb
_chemical_formula_sum   'Ti2 P1 Pb1'
_cell_volume   72.53
_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  Ti2  1  0.0  0.0  0.7  1.0
  Ti  Ti3  1  0.0  0.96  0.35  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.96  0.0  0.35  1.0

data_Ti2PPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.46
_cell_angle_alpha   111.07
_cell_angle_beta   111.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PPb
_chemical_formula_sum   'Ti2 P1 Pb1'
_cell_volume   72.53
_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  0.39  0.35  0.39  1.0
  Ti  Ti1  1  0.7  0.7  0.7  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.35  0.39  0.39  1.0

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