data_Cu4HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4HgPd
_chemical_formula_sum   'Cu4 Hg1 Pd1'
_cell_volume   84.3
_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
  Cu  Cu0  1  0.35  0.35  0.61  1.0
  Cu  Cu1  1  0.35  0.61  0.35  1.0
  Cu  Cu2  1  0.61  0.35  0.35  1.0
  Cu  Cu3  1  0.61  0.61  0.61  1.0
  Hg  Hg4  1  0.22  0.22  0.22  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0

data_Cu4HgPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu4HgPd
_chemical_formula_sum   'Cu12 Hg3 Pd3'
_cell_volume   252.9
_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
  Cu  Cu0  9  0.09  0.17  0.56  1.0
  Cu  Cu1  3  0.0  0.0  0.39  1.0
  Hg  Hg2  3  0.0  0.0  0.78  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Cu Cu Cu Cu Hg Pd
Cu Cu Cu Cu Hg Pd 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 4 o o o 0 5 o o + 1 2 o o o 1 3 o 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 o 2 5 + o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 + + o 3 5 + o + 3 5 o + + 4 5 o o o 4 5 o o + 4 5 + o o 4 5 o + o 
PdCu4Hg crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and four equivalent Hg(1) atoms. All Pd(1)-Cu(1) bond lengths are 2.46 Å. All Pd(1)-Cu(2) bond lengths are 2.93 Å. There is one shorter (2.66 Å) and three longer (3.15 Å) Pd(1)-Hg(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Pd(1), one Cu(2), two equivalent Cu(1), and two equivalent Hg(1) atoms. The Cu(1)-Cu(2) bond length is 2.18 Å. Both Cu(1)-Cu(1) bond lengths are 1.26 Å. There is one shorter (2.54 Å) and one longer (2.72 Å) Cu(1)-Hg(1) bond length. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Pd(1), three equivalent Cu(1), and three equivalent Hg(1) atoms. All Cu(2)-Hg(1) bond lengths are 2.92 Å. Hg(1) is bonded in a 13-coordinate geometry to four equivalent Pd(1), three equivalent Cu(2), and six equivalent Cu(1) atoms.