data_HgMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.68
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo3
_chemical_formula_sum   'Hg1 Mo3'
_cell_volume   67.43
_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  0.42  0.34  0.04  1.0
  Mo  Mo1  1  0.42  0.0  0.72  1.0
  Mo  Mo2  1  0.0  0.34  0.57  1.0
  Mo  Mo3  1  0.0  0.0  0.11  1.0

data_HgMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.68
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo3
_chemical_formula_sum   'Hg1 Mo3'
_cell_volume   67.43
_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  0.42  0.34  0.04  1.0
  Mo  Mo1  1  0.0  0.0  0.11  1.0
  Mo  Mo2  1  0.0  0.34  0.57  1.0
  Mo  Mo3  1  0.42  0.0  0.72  1.0

Hg Mo Mo Mo
Hg Mo Mo Mo 0 3 o o o 0 3 + o o 0 1 o o - 0 2 o o - 1 2 o o o 1 2 + o o 1 3 o o + 1 3 + o + 
Mo3Hg crystallizes in the triclinic P1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to two equivalent Mo(3), four equivalent Mo(2), and one Hg(1) atom. There is one shorter (2.31 Å) and one longer (2.56 Å) Mo(1)-Mo(3) bond length. There are a spread of Mo(1)-Mo(2) bond distances ranging from 2.13-3.58 Å. The Mo(1)-Hg(1) bond length is 2.26 Å. In the second Mo site, Mo(2) is bonded in a 11-coordinate geometry to one Mo(3), two equivalent Mo(2), four equivalent Mo(1), and four equivalent Hg(1) atoms. The Mo(2)-Mo(3) bond length is 2.84 Å. Both Mo(2)-Mo(2) bond lengths are 2.85 Å. There are a spread of Mo(2)-Hg(1) bond distances ranging from 2.65-3.16 Å. In the third Mo site, Mo(3) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Hg(1) atoms. There is one shorter (2.02 Å) and one longer (2.31 Å) Mo(3)-Hg(1) bond length. Hg(1) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(3), and four equivalent Mo(2) atoms.