data_NiHgPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgPd4
_chemical_formula_sum   'Ni1 Hg1 Pd4'
_cell_volume   100.86
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.54  0.54  0.54  1.0
  Pd  Pd2  1  0.62  0.62  0.77  1.0
  Pd  Pd3  1  0.62  0.77  0.62  1.0
  Pd  Pd4  1  0.77  0.62  0.62  1.0
  Pd  Pd5  1  0.77  0.77  0.77  1.0

data_NiHgPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiHgPd4
_chemical_formula_sum   'Ni3 Hg3 Pd12'
_cell_volume   302.58
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.46  1.0
  Pd  Pd2  9  0.05  0.1  0.33  1.0
  Pd  Pd3  3  0.0  0.0  0.23  1.0

Ni Hg Pd Pd Pd Pd
Ni Hg Pd Pd Pd Pd 0 5 - - - 0 5 - - o 0 5 o - - 0 5 - o - 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - - o 0 1 - o - 0 1 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Pd4NiHg crystallizes in the trigonal R3m space group. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 7-coordinate geometry to three equivalent Pd(1), one Ni(1), and three equivalent Hg(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.35 Å. The Pd(2)-Ni(1) bond length is 2.96 Å. All Pd(2)-Hg(1) bond lengths are 3.31 Å. In the second Pd site, Pd(1) is bonded in a 2-coordinate geometry to one Pd(2), two equivalent Pd(1), two equivalent Ni(1), and one Hg(1) atom. Both Pd(1)-Pd(1) bond lengths are 0.78 Å. Both Pd(1)-Ni(1) bond lengths are 2.82 Å. The Pd(1)-Hg(1) bond length is 1.70 Å. Ni(1) is bonded to one Pd(2) and six equivalent Pd(1) atoms to form distorted corner-sharing NiPd7 hexagonal pyramids. Hg(1) is bonded in a 6-coordinate geometry to three equivalent Pd(1) and three equivalent Pd(2) atoms.