data_CaPt2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Pb
_chemical_formula_sum   'Ca1 Pt2 Pb1'
_cell_volume   83.3
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.61  0.73  0.87  1.0
  Pt  Pt3  1  0.61  0.27  0.87  1.0
  Pb  Pb1  1  0.22  0.0  0.0  1.0

data_CaPt2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   93.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Pb
_chemical_formula_sum   'Ca1 Pt2 Pb1'
_cell_volume   83.3
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.87  0.61  0.27  1.0
  Pt  Pt2  1  0.87  0.61  0.73  1.0
  Pb  Pb3  1  -0.0  0.22  0.0  1.0

Ca Pt Pt Pb
Ca Pt Pt Pb 0 3 o o o 0 1 - - - 0 2 - o - 1 3 o + + 1 2 o + o 1 2 o o o 2 3 o o + 
CaPt2Pb is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaPt2Pb cluster. Ca(1) is bonded in a 3-coordinate geometry to one Pt(1), one Pt(2), and one Pb(1) atom. The Ca(1)-Pt(1) bond length is 2.22 Å. The Ca(1)-Pt(2) bond length is 2.36 Å. The Ca(1)-Pb(1) bond length is 1.06 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the second Pt site, Pt(2) is bonded in a 1-coordinate geometry to one Ca(1) atom. Pb(1) is bonded in a single-bond geometry to one Ca(1) atom.