data_Ti2CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuHg
_chemical_formula_sum   'Ti2 Cu1 Hg1'
_cell_volume   66.87
_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  0.0  0.0  0.22  1.0
  Ti  Ti3  1  0.11  0.0  0.38  1.0
  Cu  Cu0  1  0.0  0.0  0.8  1.0
  Hg  Hg1  1  0.11  0.0  0.98  1.0

data_Ti2CuHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2CuHg
_chemical_formula_sum   'Ti2 Cu1 Hg1'
_cell_volume   66.89
_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  1  0.0  0.0  0.22  1.0
  Ti  Ti1  1  0.11  0.0  0.38  1.0
  Cu  Cu2  1  0.0  0.0  0.8  1.0
  Hg  Hg3  1  0.11  0.0  0.98  1.0

Ti Ti Cu Hg
Ti2CuHg crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one Ti2CuHg cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one Hg(1) atom. The Ti(1)-Ti(2) bond length is 1.17 Å. The Ti(1)-Hg(1) bond length is 1.82 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. Cu(1) is bonded in a single-bond geometry to one Hg(1) atom. The Cu(1)-Hg(1) bond length is 1.35 Å. Hg(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom.