data_Hg3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   117.19
_cell_angle_beta   117.19
_cell_angle_gamma   117.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Mo
_chemical_formula_sum   'Hg3 Mo1'
_cell_volume   80.91
_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
  Hg  Hg0  1  0.45  0.59  0.97  1.0
  Hg  Hg1  1  0.0  0.83  0.97  1.0
  Hg  Hg2  1  0.55  0.59  0.97  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Hg3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   117.19
_cell_angle_beta   99.76
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Mo
_chemical_formula_sum   'Hg3 Mo1'
_cell_volume   80.91
_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
  Hg  Hg0  1  0.97  0.42  0.39  1.0
  Hg  Hg1  1  0.97  0.52  0.39  1.0
  Hg  Hg2  1  0.97  0.97  0.14  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Hg Hg Hg Mo
Hg Hg Hg Mo 0 2 o o o 1 3 o + + 
MoHg(Hg)2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hg cluster and one MoHg cluster. In the Hg cluster, there are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Hg(3) atom. The Hg(1)-Hg(3) bond length is 0.58 Å. In the second Hg site, Hg(3) is bonded in a single-bond geometry to one Hg(1) atom. In the MoHg cluster, Mo(1) is bonded in a single-bond geometry to one Hg(2) atom. The Mo(1)-Hg(2) bond length is 0.92 Å. Hg(2) is bonded in a single-bond geometry to one Mo(1) atom.