data_ScHgBi
_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   ScHgBi
_chemical_formula_sum   'Sc1 Hg1 Bi1'
_cell_volume   86.66
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.27  0.27  0.27  1.0
  Bi  Bi0  1  0.76  0.76  0.76  1.0

data_ScHgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScHgBi
_chemical_formula_sum   'Sc3 Hg3 Bi3'
_cell_volume   259.97
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.73  1.0
  Bi  Bi2  3  0.0  0.0  0.24  1.0

Sc Hg Bi
Sc Hg Bi 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
ScHgBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a body-centered cubic geometry to four equivalent Hg(1) and four equivalent Bi(1) atoms. There are three shorter (2.97 Å) and one longer (3.27 Å) Sc(1)-Hg(1) bond length. There is one shorter (2.97 Å) and three longer (3.07 Å) Sc(1)-Bi(1) bond lengths. Hg(1) is bonded to four equivalent Sc(1) atoms to form distorted HgSc4 tetrahedra that share corners with four equivalent Bi(1)Sc4 tetrahedra, corners with twelve equivalent Hg(1)Sc4 tetrahedra, and edges with six equivalent Bi(1)Sc4 tetrahedra. Bi(1) is bonded to four equivalent Sc(1) atoms to form BiSc4 tetrahedra that share corners with four equivalent Hg(1)Sc4 tetrahedra, corners with twelve equivalent Bi(1)Sc4 tetrahedra, and edges with six equivalent Hg(1)Sc4 tetrahedra.