data_InPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPtPb2
_chemical_formula_sum   'In1 Pt1 Pb2'
_cell_volume   98.3
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.49  0.49  0.49  1.0
  Pb  Pb1  1  0.66  0.66  0.66  1.0
  Pb  Pb2  1  0.83  0.83  0.83  1.0

data_InPtPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InPtPb2
_chemical_formula_sum   'In3 Pt3 Pb6'
_cell_volume   294.91
_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
  In  In0  3  0.0  0.0  0.0  1.0
  Pt  Pt1  3  0.0  0.0  0.51  1.0
  Pb  Pb2  3  0.0  0.0  0.17  1.0
  Pb  Pb3  3  0.0  0.0  0.34  1.0

In Pt Pb Pb
In Pt Pb Pb 0 3 - - - 1 2 o o o 2 3 o o o 
PtInPb2 crystallizes in the trigonal R3m space group. Pt(1) is bonded to one Pb(1) and three equivalent Pb(2) atoms to form distorted PtPb4 trigonal pyramids that share corners with three equivalent Pb(1)In3PtPb trigonal bipyramids, corners with six equivalent Pt(1)Pb4 trigonal pyramids, and edges with three equivalent In(1)Pb4 trigonal pyramids. The Pt(1)-Pb(1) bond length is 2.14 Å. All Pt(1)-Pb(2) bond lengths are 2.99 Å. In(1) is bonded to one Pb(2) and three equivalent Pb(1) atoms to form distorted InPb4 trigonal pyramids that share  a cornercorner with one Pb(1)In3PtPb trigonal bipyramid, corners with six equivalent In(1)Pb4 trigonal pyramids, and edges with three equivalent Pt(1)Pb4 trigonal pyramids. The In(1)-Pb(2) bond length is 2.14 Å. All In(1)-Pb(1) bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Pt(1), three equivalent In(1), and one Pb(2) atom to form PbIn3PtPb trigonal bipyramids that share corners with six equivalent Pb(1)In3PtPb trigonal bipyramids,  a cornercorner with one In(1)Pb4 trigonal pyramid, and corners with three equivalent Pt(1)Pb4 trigonal pyramids. The Pb(1)-Pb(2) bond length is 2.14 Å. In the second Pb site, Pb(2) is bonded in a 1-coordinate geometry to three equivalent Pt(1), one In(1), and one Pb(1) atom.