data_Ti2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgMo
_chemical_formula_sum   'Ti2 Hg1 Mo1'
_cell_volume   70.57
_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
  Ti  Ti2  1  0.4  0.4  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.14  1.0
  Hg  Hg0  1  0.4  0.4  0.48  1.0
  Mo  Mo1  1  0.0  0.0  0.81  1.0

data_Ti2HgMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2HgMo
_chemical_formula_sum   'Ti4 Hg2 Mo2'
_cell_volume   141.14
_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
  Ti  Ti0  2  0.0  0.0  0.14  1.0
  Ti  Ti1  2  0.4  0.0  0.06  1.0
  Hg  Hg2  2  0.4  0.0  0.48  1.0
  Mo  Mo3  2  0.0  0.0  0.81  1.0

Ti Ti Hg Mo
Ti2MoHg crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to three equivalent Ti(2) and four equivalent Mo(1) atoms. There is one shorter (1.72 Å) and two longer (2.13 Å) Ti(1)-Ti(2) bond lengths. There are a spread of Ti(1)-Mo(1) bond distances ranging from 2.78-3.29 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1), one Mo(1), and one Hg(1) atom. The Ti(2)-Mo(1) bond length is 2.95 Å. The Ti(2)-Hg(1) bond length is 3.46 Å. Mo(1) is bonded in a 10-coordinate geometry to one Ti(2), four equivalent Ti(1), four equivalent Mo(1), and one Hg(1) atom. All Mo(1)-Mo(1) bond lengths are 2.80 Å. The Mo(1)-Hg(1) bond length is 3.36 Å. Hg(1) is bonded in a 6-coordinate geometry to one Ti(2), one Mo(1), and four equivalent Hg(1) atoms. All Hg(1)-Hg(1) bond lengths are 2.80 Å.