data_CaPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtPb2
_chemical_formula_sum   'Ca1 Pt1 Pb2'
_cell_volume   99.9
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.84  0.84  0.84  1.0
  Pb  Pb1  1  0.68  0.68  0.68  1.0
  Pb  Pb2  1  0.52  0.52  0.52  1.0

data_CaPtPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaPtPb2
_chemical_formula_sum   'Ca3 Pt3 Pb6'
_cell_volume   299.7
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Pt  Pt1  3  0.0  0.0  0.16  1.0
  Pb  Pb2  3  0.0  0.0  0.32  1.0
  Pb  Pb3  3  0.0  0.0  0.48  1.0

Ca Pt Pb Pb
Ca Pt Pb Pb 0 1 - - - 1 2 o o o 2 3 o o o 
CaPtPb2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Pt(1), three equivalent Pb(1), and three equivalent Pb(2) atoms. The Ca(1)-Pt(1) bond length is 2.02 Å. All Ca(1)-Pb(1) bond lengths are 3.01 Å. All Ca(1)-Pb(2) bond lengths are 3.87 Å. Pt(1) is bonded in a 2-coordinate geometry to one Ca(1), one Pb(1), and three equivalent Pb(2) atoms. The Pt(1)-Pb(1) bond length is 2.02 Å. All Pt(1)-Pb(2) bond lengths are 3.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Ca(1), one Pt(1), and one Pb(2) atom to form corner-sharing PbCa3PtPb trigonal bipyramids. The Pb(1)-Pb(2) bond length is 2.02 Å. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Pt(1), and one Pb(1) atom.