data_PPtPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPtPb
_chemical_formula_sum   'P1 Pt1 Pb1'
_cell_volume   66.56
_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  0.01  1.0
  Pt  Pt2  1  0.0  0.32  0.85  1.0
  Pb  Pb1  1  0.01  0.16  0.69  1.0

data_PPtPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   6.95
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PPtPb
_chemical_formula_sum   'P2 Pt2 Pb2'
_cell_volume   133.12
_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
  P  P0  2  0.0  0.0  0.01  1.0
  Pt  Pt1  2  0.32  0.0  0.85  1.0
  Pb  Pb2  2  0.16  0.0  0.69  1.0

P Pt Pb
P Pt Pb 0 2 o o - 0 1 o o - 1 2 o o o 