data_PPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPtPb2
_chemical_formula_sum   'P1 Pt1 Pb2'
_cell_volume   89.96
_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  Pt3  1  0.78  0.78  0.78  1.0
  Pb  Pb1  1  0.56  0.56  0.56  1.0
  Pb  Pb2  1  0.33  0.33  0.33  1.0

data_PPtPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PPtPb2
_chemical_formula_sum   'P3 Pt3 Pb6'
_cell_volume   269.88
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Pt  Pt1  3  0.0  0.0  0.22  1.0
  Pb  Pb2  3  0.0  0.0  0.44  1.0
  Pb  Pb3  3  0.0  0.0  0.67  1.0

P Pt Pb Pb
P Pt Pb Pb 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
PtPb2P crystallizes in the trigonal R3m space group. Pt(1) is bonded in a 2-coordinate geometry to three equivalent Pb(2), four equivalent Pb(1), and one P(1) atom. All Pt(1)-Pb(2) bond lengths are 3.21 Å. There is one shorter (2.73 Å) and three longer (3.21 Å) Pt(1)-Pb(1) bond lengths. The Pt(1)-P(1) bond length is 2.73 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 11-coordinate geometry to four equivalent Pt(1), four equivalent Pb(2), and three equivalent P(1) atoms. There is one shorter (2.73 Å) and three longer (3.21 Å) Pb(1)-Pb(2) bond lengths. All Pb(1)-P(1) bond lengths are 3.21 Å. In the second Pb site, Pb(2) is bonded in a 10-coordinate geometry to three equivalent Pt(1), four equivalent Pb(1), and three equivalent P(1) atoms. All Pb(2)-P(1) bond lengths are 2.90 Å. P(1) is bonded to one Pt(1), three equivalent Pb(1), and three equivalent Pb(2) atoms to form distorted edge-sharing PPtPb6 trigonal pyramids.