data_HgMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.27
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoAs2
_chemical_formula_sum   'Hg1 Mo1 As2'
_cell_volume   77.77
_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  Hg2  1  0.49  0.0  0.73  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.57  0.64  0.4  1.0
  As  As1  1  0.59  0.64  0.06  1.0

data_HgMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.27
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoAs2
_chemical_formula_sum   'Hg1 Mo1 As2'
_cell_volume   77.77
_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  0.49  0.0  0.73  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.57  0.64  0.4  1.0
  As  As3  1  0.59  0.64  0.06  1.0

Hg Mo As As
Hg Mo As As 0 1 o o + 0 1 + o + 0 0 + o o 0 2 o - o 0 2 o o o 0 3 o - + 0 3 o o + 1 3 - - o 1 3 o - o 2 2 + o o 2 2 o + o 2 3 o o o 
MoHgAs2 crystallizes in the triclinic P1 space group. Mo(1) is bonded in a 6-coordinate geometry to two equivalent Hg(1) and four equivalent As(2) atoms. There is one shorter (2.43 Å) and one longer (2.72 Å) Mo(1)-Hg(1) bond length. There are a spread of Mo(1)-As(2) bond distances ranging from 1.87-2.81 Å. Hg(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1), one As(1), and one As(2) atom. The Hg(1)-As(1) bond length is 2.81 Å. The Hg(1)-As(2) bond length is 2.75 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted bent 150 degrees geometry to one Hg(1) and one As(2) atom. The As(1)-As(2) bond length is 2.54 Å. In the second As site, As(2) is bonded in a 6-coordinate geometry to four equivalent Mo(1), one Hg(1), and one As(1) atom.