data_CaPdPt3
_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   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPdPt3
_chemical_formula_sum   'Ca1 Pd1 Pt3'
_cell_volume   117.39
_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
  Pd  Pd1  1  0.45  0.45  0.45  1.0
  Pt  Pt2  1  0.45  0.0  0.45  1.0
  Pt  Pt3  1  0.45  0.45  0.0  1.0
  Pt  Pt4  1  0.0  0.45  0.45  1.0

data_CaPdPt3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaPdPt3
_chemical_formula_sum   'Ca3 Pd3 Pt9'
_cell_volume   352.17
_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
  Pd  Pd1  3  0.0  0.0  0.45  1.0
  Pt  Pt2  9  0.03  0.52  0.97  1.0

Ca Pd Pt Pt Pt
CaPt3Pd is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to nine equivalent Pt(1) atoms to form distorted CaPt9 cuboctahedra that share corners with six equivalent Ca(1)Pt9 cuboctahedra, edges with six equivalent Ca(1)Pt9 cuboctahedra, edges with three equivalent Pd(1)Pt6 octahedra, and faces with four equivalent Pd(1)Pt6 octahedra. There are three shorter (3.10 Å) and six longer (3.48 Å) Ca(1)-Pt(1) bond lengths. Pt(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Pd(1) atoms. There is one shorter (2.19 Å) and one longer (2.70 Å) Pt(1)-Pd(1) bond length. Pd(1) is bonded to six equivalent Pt(1) atoms to form PdPt6 octahedra that share corners with six equivalent Pd(1)Pt6 octahedra, edges with three equivalent Ca(1)Pt9 cuboctahedra, and faces with four equivalent Ca(1)Pt9 cuboctahedra. The corner-sharing octahedra are not tilted.