data_Ti2PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   125.66
_cell_angle_beta   125.66
_cell_angle_gamma   80.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PPb
_chemical_formula_sum   'Ti2 P1 Pb1'
_cell_volume   71.55
_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  0.2  0.84  1.0
  Ti  Ti3  1  0.2  0.0  0.84  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.68  1.0

data_Ti2PPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   130.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2PPb
_chemical_formula_sum   'Ti4 P2 Pb2'
_cell_volume   143.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.26  0.1  0.36  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.32  0.0  0.32  1.0

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