data_BaHgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgPd
_chemical_formula_sum   'Ba1 Hg1 Pd1'
_cell_volume   95.96
_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
  Ba  Ba0  1  0.45  0.45  0.45  1.0
  Hg  Hg1  1  0.82  0.82  0.82  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_BaHgPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHgPd
_chemical_formula_sum   'Ba3 Hg3 Pd3'
_cell_volume   287.89
_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
  Ba  Ba0  3  0.0  0.0  0.55  1.0
  Hg  Hg1  3  0.0  0.0  0.18  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0

Ba Hg Pd
BaPdHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to three equivalent Pd(1) and three equivalent Hg(1) atoms. All Ba(1)-Pd(1) bond lengths are 3.31 Å. All Ba(1)-Hg(1) bond lengths are 3.00 Å. Pd(1) is bonded to three equivalent Ba(1) and one Hg(1) atom to form distorted PdBa3Hg tetrahedra that share corners with six equivalent Pd(1)Ba3Hg tetrahedra, corners with three equivalent Hg(1)Ba3Pd trigonal pyramids, and edges with three equivalent Hg(1)Ba3Pd trigonal pyramids. The Pd(1)-Hg(1) bond length is 2.30 Å. Hg(1) is bonded to three equivalent Ba(1) and one Pd(1) atom to form HgBa3Pd trigonal pyramids that share corners with three equivalent Pd(1)Ba3Hg tetrahedra, corners with six equivalent Hg(1)Ba3Pd trigonal pyramids, and edges with three equivalent Pd(1)Ba3Hg tetrahedra.