data_ZrHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgBi
_chemical_formula_sum   'Zr1 Hg1 Bi1'
_cell_volume   86.9
_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
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.76  0.76  0.76  1.0
  Bi  Bi0  1  0.27  0.27  0.27  1.0

data_ZrHgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrHgBi
_chemical_formula_sum   'Zr3 Hg3 Bi3'
_cell_volume   260.7
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.24  1.0
  Bi  Bi2  3  0.0  0.0  0.73  1.0

Zr Hg Bi
ZrHgBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Hg(1) and four equivalent Bi(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Zr(1)-Hg(1) bond lengths. There are three shorter (2.96 Å) and one longer (3.33 Å) Zr(1)-Bi(1) bond length. Hg(1) is bonded to four equivalent Zr(1) atoms to form HgZr4 tetrahedra that share corners with four equivalent Bi(1)Zr4 tetrahedra, corners with twelve equivalent Hg(1)Zr4 tetrahedra, and edges with six equivalent Bi(1)Zr4 tetrahedra. Bi(1) is bonded to four equivalent Zr(1) atoms to form distorted BiZr4 tetrahedra that share corners with four equivalent Hg(1)Zr4 tetrahedra, corners with twelve equivalent Bi(1)Zr4 tetrahedra, and edges with six equivalent Hg(1)Zr4 tetrahedra.