data_In2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2HgMo
_chemical_formula_sum   'In2 Hg1 Mo1'
_cell_volume   80.56
_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
  In  In1  1  0.14  0.14  0.14  1.0
  In  In2  1  0.71  0.71  0.71  1.0
  Hg  Hg0  1  0.43  0.43  0.43  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_In2HgMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In2HgMo
_chemical_formula_sum   'In6 Hg3 Mo3'
_cell_volume   241.69
_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
  In  In0  3  0.0  0.0  0.29  1.0
  In  In1  3  0.0  0.0  0.86  1.0
  Hg  Hg2  3  0.0  0.0  0.57  1.0
  Mo  Mo3  3  0.0  0.0  -0.0  1.0

In In Hg Mo
In In Hg Mo 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 1 3 + + + 2 3 o o + 2 3 o + o 2 3 + o o 
MoHgIn2 is Heusler structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to three equivalent Hg(1), one In(1), and four equivalent In(2) atoms. All Mo(1)-Hg(1) bond lengths are 3.02 Å. The Mo(1)-In(1) bond length is 1.69 Å. There are three shorter (2.85 Å) and one longer (3.40 Å) Mo(1)-In(2) bond length. Hg(1) is bonded in a 11-coordinate geometry to three equivalent Mo(1), four equivalent In(1), and four equivalent In(2) atoms. There are three shorter (2.85 Å) and one longer (3.40 Å) Hg(1)-In(1) bond length. There are three shorter (2.85 Å) and one longer (3.40 Å) Hg(1)-In(2) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one Mo(1), four equivalent Hg(1), and three equivalent In(2) atoms. All In(1)-In(2) bond lengths are 3.02 Å. In the second In site, In(2) is bonded in a 11-coordinate geometry to four equivalent Mo(1), four equivalent Hg(1), and three equivalent In(1) atoms.