data_CuPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPd3
_chemical_formula_sum   'Cu2 Pd6'
_cell_volume   121.4
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.48  0.48  0.48  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.48  0.71  0.0  1.0
  Pd  Pd3  1  0.48  0.24  0.0  1.0
  Pd  Pd4  1  0.71  0.0  0.48  1.0
  Pd  Pd5  1  0.0  0.48  0.71  1.0
  Pd  Pd6  1  0.0  0.48  0.24  1.0
  Pd  Pd7  1  0.24  0.0  0.48  1.0

data_CuPd3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CuPd3
_chemical_formula_sum   'Cu6 Pd18'
_cell_volume   364.19
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.48  1.0
  Pd  Pd2  9  -0.0  0.76  0.24  1.0
  Pd  Pd3  9  0.08  0.4  0.4  1.0

Cu Cu Pd Pd Pd Pd Pd Pd
Cu Cu Pd Pd Pd Pd Pd Pd 0 7 o o o 0 7 o + o 0 6 o o o 0 6 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 o - o 1 4 - o - 1 4 - o o 1 3 - o o 1 3 o o o 1 5 o - - 1 5 o o - 1 6 o - o 1 6 o o o 1 7 o o - 1 7 o o o 2 5 o o - 2 5 + o - 2 6 o o o 2 6 + o o 2 7 o + - 2 7 o + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o + o 3 7 o o - 3 7 o o o 3 5 o o - 3 5 + o - 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o o o 4 7 o o o 4 7 + o o 4 6 + - o 4 6 + o o 4 5 + - o 4 5 + o o 5 7 o o o 5 7 o + o 5 6 o o o 5 6 o o + 6 7 o o o 6 7 o + o 
Pd3Cu is beta Uranium-derived structured and crystallizes in the trigonal R3 space group. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. There is one shorter (2.36 Å) and one longer (2.60 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(1)-Cu(1) bond length. There is one shorter (2.75 Å) and one longer (2.96 Å) Pd(1)-Cu(2) bond length. In the second Pd site, Pd(2) is bonded in a 6-coordinate geometry to two Pd(1,1); two equivalent Cu(1); and two equivalent Cu(2) atoms. The Pd(2)-Pd(1) bond length is 2.60 Å. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(2)-Cu(1) bond length. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(2)-Cu(2) bond length. In the third Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. There is one shorter (2.36 Å) and one longer (2.60 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(1)-Cu(1) bond length. There is one shorter (2.75 Å) and one longer (2.96 Å) Pd(1)-Cu(2) bond length. In the fourth Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. There is one shorter (2.36 Å) and one longer (2.60 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(1)-Cu(1) bond length. There is one shorter (2.75 Å) and one longer (2.96 Å) Pd(1)-Cu(2) bond length. In the fifth Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(1)-Cu(1) bond length. There is one shorter (2.75 Å) and one longer (2.96 Å) Pd(1)-Cu(2) bond length. In the sixth Pd site, Pd(1) is bonded in a 6-coordinate geometry to two equivalent Pd(2), two equivalent Cu(1), and two equivalent Cu(2) atoms. There is one shorter (2.36 Å) and one longer (2.60 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.63 Å) and one longer (2.85 Å) Pd(1)-Cu(1) bond length. There is one shorter (2.75 Å) and one longer (2.96 Å) Pd(1)-Cu(2) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six Pd(1,1,1,1,1) and six equivalent Pd(2) atoms to form a mixture of face and edge-sharing CuPd12 cuboctahedra. In the second Cu site, Cu(2) is bonded to six Pd(1,1) and six equivalent Pd(2) atoms to form a mixture of face and edge-sharing CuPd12 cuboctahedra.