data_PPt2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   134.65
_cell_angle_beta   134.65
_cell_angle_gamma   66.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPt2Pb
_chemical_formula_sum   'P1 Pt2 Pb1'
_cell_volume   72.07
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.0  0.4  1.0
  Pt  Pt3  1  0.0  0.02  0.2  1.0
  Pb  Pb1  1  0.02  0.0  0.2  1.0

data_PPt2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.25
_cell_angle_alpha   112.68
_cell_angle_beta   112.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPt2Pb
_chemical_formula_sum   'P1 Pt2 Pb1'
_cell_volume   72.07
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.18  0.2  0.18  1.0
  Pt  Pt2  1  0.4  0.4  0.4  1.0
  Pb  Pb3  1  0.2  0.18  0.18  1.0

P Pt Pt Pb
P Pt Pt Pb 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 