data_Cu3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Pd
_chemical_formula_sum   'Cu6 Pd2'
_cell_volume   105.21
_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  0.36  0.54  0.0  1.0
  Cu  Cu1  1  0.36  0.18  0.0  1.0
  Cu  Cu2  1  0.54  0.0  0.36  1.0
  Cu  Cu3  1  0.0  0.36  0.54  1.0
  Cu  Cu4  1  0.0  0.36  0.18  1.0
  Cu  Cu5  1  0.18  0.0  0.36  1.0
  Pd  Pd6  1  0.36  0.36  0.36  1.0
  Pd  Pd7  1  0.0  0.0  0.0  1.0

data_Cu3Pd
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Cu3Pd
_chemical_formula_sum   'Cu18 Pd6'
_cell_volume   315.62
_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  9  -0.0  0.82  0.18  1.0
  Cu  Cu1  9  0.03  0.43  0.97  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.36  1.0

Cu Cu Cu Cu Cu Cu Pd Pd
Cu Cu Cu Cu Cu Cu Pd Pd 0 4 o o o 0 6 o o o 0 1 o o o 1 7 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 2 6 o o o 2 5 o o o 3 5 o o o 3 6 o o o 3 4 o o o 4 7 o o o 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 
Cu3Pd is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cu3Pd clusters. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Cu(2) atoms. All Pd(1)-Cu(1) bond lengths are 1.90 Å. All Pd(1)-Cu(2) bond lengths are 1.90 Å. In the second Pd site, Pd(2) is bonded in a 3-coordinate geometry to three equivalent Cu(2) atoms. All Pd(2)-Cu(2) bond lengths are 1.90 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Pd(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.70 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Pd(1), one Pd(2), and one Cu(1) atom.