data_Ti3Hg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Hg5
_chemical_formula_sum   'Ti3 Hg5'
_cell_volume   159.38
_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  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.23  0.21  0.14  1.0
  Ti  Ti7  1  0.23  0.79  0.14  1.0
  Hg  Hg0  1  0.23  0.0  0.0  1.0
  Hg  Hg1  1  0.12  0.2  0.0  1.0
  Hg  Hg2  1  0.12  0.8  0.0  1.0
  Hg  Hg3  1  0.98  0.0  0.14  1.0
  Hg  Hg4  1  0.49  0.0  0.14  1.0

data_Ti3Hg5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.28
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti3Hg5
_chemical_formula_sum   'Ti3 Hg5'
_cell_volume   159.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  2  0.14  0.21  0.23  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.0  0.2  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.23  1.0
  Hg  Hg4  1  0.14  0.0  0.49  1.0
  Hg  Hg5  1  0.14  0.0  0.98  1.0

Ti Ti Ti Hg Hg Hg Hg Hg
Ti3Hg5 is Indium-like structured and crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one Ti3Hg5 cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Hg(1) and one Hg(3) atom. The Ti(1)-Hg(1) bond length is 1.43 Å. The Ti(1)-Hg(3) bond length is 0.61 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Hg(1), one Hg(2), and one Hg(4) atom. The Ti(2)-Hg(1) bond length is 1.39 Å. The Ti(2)-Hg(2) bond length is 0.94 Å. The Ti(2)-Hg(4) bond length is 1.99 Å. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Hg(4) atom. The Hg(1)-Hg(4) bond length is 1.66 Å. In the second Hg site, Hg(2) is bonded in a 1-coordinate geometry to one Ti(2) atom. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Ti(1) atom. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Hg(1) atom.