data_U2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2CuPd
_chemical_formula_sum   'U2 Cu1 Pd1'
_cell_volume   79.66
_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
  U  U2  1  0.12  0.12  0.12  1.0
  U  U3  1  0.71  0.71  0.71  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.42  0.42  0.42  1.0

data_U2CuPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   U2CuPd
_chemical_formula_sum   'U6 Cu3 Pd3'
_cell_volume   238.98
_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
  U  U0  3  0.0  0.0  0.29  1.0
  U  U1  3  0.0  0.0  0.88  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.58  1.0

U U Cu Pd
U2PdCu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a single-bond geometry to four equivalent Pd(1) and one Cu(1) atom. There are three shorter (2.83 Å) and one longer (3.46 Å) U(1)-Pd(1) bond length. The U(1)-Cu(1) bond length is 1.45 Å. In the second U site, U(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1) and four equivalent Cu(1) atoms. There are three shorter (2.83 Å) and one longer (3.46 Å) U(2)-Pd(1) bond length. There are three shorter (2.83 Å) and one longer (3.46 Å) U(2)-Cu(1) bond length. Pd(1) is bonded in a 11-coordinate geometry to four equivalent U(1), four equivalent U(2), and three equivalent Cu(1) atoms. All Pd(1)-Cu(1) bond lengths are 2.95 Å. Cu(1) is bonded in a single-bond geometry to one U(1), four equivalent U(2), and three equivalent Pd(1) atoms.