data_Ti3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.84
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Hg
_chemical_formula_sum   'Ti3 Hg1'
_cell_volume   72.4
_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  Ti1  1  0.45  0.0  0.81  1.0
  Ti  Ti2  1  0.0  0.42  0.55  1.0
  Ti  Ti3  1  0.0  0.0  0.19  1.0
  Hg  Hg0  1  0.45  0.42  0.02  1.0

data_Ti3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.84
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Hg
_chemical_formula_sum   'Ti3 Hg1'
_cell_volume   72.4
_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  Ti0  1  0.0  0.0  0.19  1.0
  Ti  Ti1  1  0.0  0.42  0.55  1.0
  Ti  Ti2  1  0.45  0.0  0.81  1.0
  Hg  Hg3  1  0.45  0.42  0.02  1.0

Ti Ti Ti Hg
HgTi3 crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to four equivalent Ti(2), four equivalent Ti(3), and two equivalent Hg(1) atoms. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.78-3.50 Å. There are a spread of Ti(1)-Ti(3) bond distances ranging from 2.35-3.58 Å. There is one shorter (2.30 Å) and one longer (3.00 Å) Ti(1)-Hg(1) bond length. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), four equivalent Ti(1), and four equivalent Hg(1) atoms. Both Ti(2)-Ti(2) bond lengths are 2.91 Å. There is one shorter (2.75 Å) and one longer (3.36 Å) Ti(2)-Ti(3) bond length. There are a spread of Ti(2)-Hg(1) bond distances ranging from 2.76-3.15 Å. In the third Ti site, Ti(3) is bonded in a 12-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), four equivalent Ti(1), and four equivalent Hg(1) atoms. Both Ti(3)-Ti(3) bond lengths are 2.91 Å. There are a spread of Ti(3)-Hg(1) bond distances ranging from 2.58-3.34 Å. Hg(1) is bonded in a 12-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), four equivalent Ti(3), and two equivalent Hg(1) atoms. Both Hg(1)-Hg(1) bond lengths are 2.91 Å.