data_HgMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo2As
_chemical_formula_sum   'Hg1 Mo2 As1'
_cell_volume   73.67
_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  Hg1  1  0.6  0.6  0.5  1.0
  Mo  Mo2  1  0.0  0.0  0.31  1.0
  Mo  Mo3  1  0.6  0.6  0.77  1.0
  As  As0  1  0.0  0.0  0.16  1.0

data_HgMo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgMo2As
_chemical_formula_sum   'Hg2 Mo4 As2'
_cell_volume   147.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.5  0.5  1.0
  Mo  Mo1  2  0.0  0.0  0.31  1.0
  Mo  Mo2  2  0.1  0.5  0.77  1.0
  As  As3  2  0.0  0.0  0.16  1.0

Hg Mo Mo As
Hg Mo Mo As 0 1 + + o 0 2 o o o 1 3 o o o 
Mo2HgAs crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mo2HgAs clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 1-coordinate geometry to one Hg(1) and one As(1) atom. The Mo(1)-Hg(1) bond length is 2.22 Å. The Mo(1)-As(1) bond length is 1.12 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Hg(1) atom. The Mo(2)-Hg(1) bond length is 1.99 Å. Hg(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(2) atom. As(1) is bonded in a single-bond geometry to one Mo(1) atom.