data_TiP2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.82
_cell_angle_alpha   97.97
_cell_angle_beta   97.97
_cell_angle_gamma   42.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP2Pb
_chemical_formula_sum   'Ti1 P2 Pb1'
_cell_volume   79.66
_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
  P  P0  1  0.01  0.0  0.77  1.0
  P  P1  1  0.59  0.0  0.99  1.0
  Pb  Pb2  1  0.8  0.0  0.88  1.0

data_TiP2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.54
_cell_length_c   5.82
_cell_angle_alpha   97.97
_cell_angle_beta   90.0
_cell_angle_gamma   111.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP2Pb
_chemical_formula_sum   'Ti1 P2 Pb1'
_cell_volume   79.66
_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
  P  P1  1  0.0  0.41  0.01  1.0
  P  P2  1  0.0  0.99  0.23  1.0
  Pb  Pb3  1  0.0  0.2  0.12  1.0

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