data_InHgMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgMo3
_chemical_formula_sum   'In1 Hg1 Mo3'
_cell_volume   121.08
_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  In4  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.47  0.47  0.47  1.0
  Mo  Mo0  1  0.47  0.0  0.47  1.0
  Mo  Mo1  1  0.47  0.47  0.0  1.0
  Mo  Mo2  1  0.0  0.47  0.47  1.0

data_InHgMo3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InHgMo3
_chemical_formula_sum   'In3 Hg3 Mo9'
_cell_volume   363.25
_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  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.47  1.0
  Mo  Mo2  9  0.02  0.51  0.98  1.0

In Hg Mo Mo Mo
In Hg Mo Mo Mo 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 0 1 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
Mo3HgIn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Hg(1) and four equivalent In(1) atoms. There is one shorter (2.34 Å) and one longer (2.60 Å) Mo(1)-Hg(1) bond length. There are a spread of Mo(1)-In(1) bond distances ranging from 3.31-3.68 Å. Hg(1) is bonded to six equivalent Mo(1) atoms to form HgMo6 octahedra that share corners with six equivalent Hg(1)Mo6 octahedra and faces with eight equivalent In(1)Mo12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to twelve equivalent Mo(1) atoms to form distorted InMo12 cuboctahedra that share corners with twelve equivalent In(1)Mo12 cuboctahedra, faces with six equivalent In(1)Mo12 cuboctahedra, and faces with eight equivalent Hg(1)Mo6 octahedra.