data_Ca4PdPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4PdPt
_chemical_formula_sum   'Ca4 Pd1 Pt1'
_cell_volume   162.07
_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  0.25  0.25  0.41  1.0
  Ca  Ca1  1  0.25  0.41  0.25  1.0
  Ca  Ca2  1  0.41  0.25  0.25  1.0
  Ca  Ca3  1  0.41  0.41  0.41  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pt  Pt5  1  0.16  0.16  0.16  1.0

data_Ca4PdPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4PdPt
_chemical_formula_sum   'Ca12 Pd3 Pt3'
_cell_volume   486.22
_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  9  0.05  0.11  0.7  1.0
  Ca  Ca1  3  0.0  0.0  0.59  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  Pt  Pt3  3  0.0  0.0  0.84  1.0

Ca Ca Ca Ca Pd Pt
Ca Ca Ca Ca Pd Pt 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 4 5 o o o 
Ca4PtPd crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Pt(1), and one Pd(1) atom. The Ca(1)-Ca(2) bond length is 1.68 Å. Both Ca(1)-Ca(1) bond lengths are 0.97 Å. The Ca(1)-Pt(1) bond length is 2.13 Å. The Ca(1)-Pd(1) bond length is 3.01 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Pt(1) atoms. All Ca(2)-Pt(1) bond lengths are 3.78 Å. Pt(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one Pd(1) atom. The Pt(1)-Pd(1) bond length is 2.45 Å. Pd(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ca(1) and one Pt(1) atom.