data_CaPt2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Pb
_chemical_formula_sum   'Ca1 Pt2 Pb1'
_cell_volume   83.21
_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  0.73  0.73  0.73  1.0
  Pt  Pt3  1  0.2  0.2  0.2  1.0
  Pb  Pb1  1  0.47  0.47  0.47  1.0

data_CaPt2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaPt2Pb
_chemical_formula_sum   'Ca3 Pt6 Pb3'
_cell_volume   249.63
_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  0.27  1.0
  Pt  Pt2  3  0.0  0.0  0.8  1.0
  Pb  Pb3  3  0.0  0.0  0.53  1.0

Ca Pt Pt Pb
Ca Pt Pt Pb 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
CaPt2Pb is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Pt(2), four equivalent Pt(1), and six equivalent Pb(1) atoms. The Ca(1)-Pt(2) bond length is 2.37 Å. There are three shorter (2.94 Å) and one longer (3.21 Å) Ca(1)-Pt(1) bond length. There are three shorter (3.24 Å) and three longer (3.72 Å) Ca(1)-Pb(1) bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Pb(1) atoms. There are three shorter (2.94 Å) and one longer (3.21 Å) Pt(1)-Pb(1) bond length. In the second Pt site, Pt(2) is bonded in a distorted single-bond geometry to one Ca(1) and four equivalent Pb(1) atoms. There are three shorter (2.94 Å) and one longer (3.21 Å) Pt(2)-Pb(1) bond length. Pb(1) is bonded in a 14-coordinate geometry to six equivalent Ca(1), four equivalent Pt(1), and four equivalent Pt(2) atoms.