data_NbCu4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu4Pd
_chemical_formula_sum   'Nb1 Cu4 Pd1'
_cell_volume   79.94
_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
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.57  0.57  0.27  1.0
  Cu  Cu1  1  0.57  0.27  0.57  1.0
  Cu  Cu2  1  0.27  0.57  0.57  1.0
  Cu  Cu3  1  0.27  0.27  0.27  1.0
  Pd  Pd5  1  0.71  0.71  0.71  1.0

data_NbCu4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbCu4Pd
_chemical_formula_sum   'Nb3 Cu12 Pd3'
_cell_volume   239.81
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.19  0.1  0.53  1.0
  Cu  Cu2  3  0.0  0.0  0.73  1.0
  Pd  Pd3  3  0.0  0.0  0.29  1.0

Nb Cu Cu Cu Cu Pd
Nb Cu Cu Cu Cu Pd 0 1 - - o 0 1 - o o 0 1 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 4 - o o 0 4 o - o 0 4 o o - 0 4 o o o 0 3 o - - 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o o 1 5 o o - 2 3 o o o 2 4 + o o 2 4 o o + 2 4 o o o 2 5 o - o 3 4 o + o 3 4 o o + 3 4 o o o 3 5 - o o 4 5 - o o 4 5 o - o 4 5 o o - 
NbPdCu4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Pd(1), four equivalent Cu(2), and nine equivalent Cu(1) atoms. All Nb(1)-Pd(1) bond lengths are 2.84 Å. There are three shorter (2.88 Å) and one longer (3.23 Å) Nb(1)-Cu(2) bond length. There are six shorter (2.95 Å) and three longer (3.08 Å) Nb(1)-Cu(1) bond lengths. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Pd(1)-Cu(1) bond lengths are 2.25 Å. All Pd(1)-Cu(2) bond lengths are 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1), one Pd(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.41 Å. There is one shorter (2.44 Å) and two longer (2.98 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 16-coordinate geometry to four equivalent Nb(1), three equivalent Pd(1), and nine equivalent Cu(1) atoms.