data_ZnHgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHgPd
_chemical_formula_sum   'Zn1 Hg1 Pd1'
_cell_volume   61.72
_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
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.14  0.14  0.14  1.0
  Pd  Pd1  1  0.7  0.7  0.7  1.0

data_ZnHgPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnHgPd
_chemical_formula_sum   'Zn3 Hg3 Pd3'
_cell_volume   185.15
_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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.86  1.0
  Pd  Pd2  3  0.0  0.0  0.3  1.0

Zn Hg Pd
Zn Hg Pd 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 1 2 o - - 1 2 - o - 1 2 - - o 
PdHgZn is half-Heusler structured and crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 7-coordinate geometry to three equivalent Hg(1) and four equivalent Zn(1) atoms. All Pd(1)-Hg(1) bond lengths are 2.78 Å. There are three shorter (2.59 Å) and one longer (3.21 Å) Pd(1)-Zn(1) bond length. Hg(1) is bonded in a single-bond geometry to three equivalent Pd(1) and one Zn(1) atom. The Hg(1)-Zn(1) bond length is 1.48 Å. Zn(1) is bonded in a distorted single-bond geometry to four equivalent Pd(1) and one Hg(1) atom.