data_Ti3Hg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   65.57
_cell_angle_beta   65.57
_cell_angle_gamma   65.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Hg2
_chemical_formula_sum   'Ti6 Hg4'
_cell_volume   207.6
_cell_formula_units_Z   2
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  Ti4  1  0.45  0.0  0.74  1.0
  Ti  Ti5  1  0.78  0.66  0.74  1.0
  Ti  Ti6  1  0.78  0.34  0.74  1.0
  Ti  Ti7  1  0.22  0.66  0.23  1.0
  Ti  Ti8  1  0.22  0.34  0.23  1.0
  Ti  Ti9  1  0.55  0.0  0.23  1.0
  Hg  Hg0  1  0.0  0.0  0.61  1.0
  Hg  Hg1  1  0.0  0.0  0.86  1.0
  Hg  Hg2  1  0.0  0.0  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.37  1.0

data_Ti3Hg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   65.57
_cell_angle_beta   65.57
_cell_angle_gamma   65.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Hg2
_chemical_formula_sum   'Ti6 Hg4'
_cell_volume   207.6
_cell_formula_units_Z   2
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  0.0  0.45  0.76  1.0
  Ti  Ti1  2  0.34  0.78  0.76  1.0
  Ti  Ti2  2  0.34  0.22  0.24  1.0
  Hg  Hg3  2  0.0  0.0  0.13  1.0
  Hg  Hg4  2  0.0  0.0  0.38  1.0

Ti Ti Ti Ti Ti Ti Hg Hg Hg Hg
Ti Ti Ti Ti Ti Ti Hg Hg Hg Hg 0 7 o o o 0 8 o o + 0 1 o - o 1 2 o o o 2 6 + o o 2 7 + o o 3 4 o o o 3 8 o + o 3 9 o + o 4 5 o o o 5 7 + o - 5 8 + o o 6 9 o o o 6 7 o o o 7 8 o o + 8 9 o o o 
Ti3Hg2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Hg(2) atoms. The Ti(1)-Ti(2) bond length is 2.33 Å. There is one shorter (2.65 Å) and one longer (2.88 Å) Ti(1)-Hg(2) bond length. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(3), and two equivalent Hg(1) atoms. The Ti(2)-Ti(3) bond length is 1.99 Å. There is one shorter (2.77 Å) and one longer (2.84 Å) Ti(2)-Hg(1) bond length. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(2), one Hg(1), and one Hg(2) atom. The Ti(3)-Hg(1) bond length is 2.37 Å. The Ti(3)-Hg(2) bond length is 2.09 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 5-coordinate geometry to one Ti(3), two equivalent Ti(2), one Hg(1), and one Hg(2) atom. The Hg(1)-Hg(1) bond length is 1.53 Å. The Hg(1)-Hg(2) bond length is 1.60 Å. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Ti(3), two equivalent Ti(1), one Hg(1), and one Hg(2) atom. The Hg(2)-Hg(2) bond length is 1.67 Å.