data_MnHgBi
_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   MnHgBi
_chemical_formula_sum   'Mn1 Hg1 Bi1'
_cell_volume   86.95
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.52  0.52  0.52  1.0
  Bi  Bi0  1  0.76  0.76  0.76  1.0

data_MnHgBi
_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   MnHgBi
_chemical_formula_sum   'Mn3 Hg3 Bi3'
_cell_volume   260.85
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.48  1.0
  Bi  Bi2  3  0.0  0.0  0.24  1.0

Mn Hg Bi
MnHgBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 7-coordinate geometry to three equivalent Hg(1) and four equivalent Bi(1) atoms. All Mn(1)-Hg(1) bond lengths are 3.41 Å. There is one shorter (2.95 Å) and three longer (3.08 Å) Mn(1)-Bi(1) bond lengths. Hg(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1) and four equivalent Bi(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Hg(1)-Bi(1) bond lengths. Bi(1) is bonded in a body-centered cubic geometry to four equivalent Mn(1) and four equivalent Hg(1) atoms.