data_TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu
_chemical_formula_sum   'Ti3 Cu3'
_cell_volume   98.87
_cell_formula_units_Z   3
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  Ti3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.59  0.49  0.13  1.0
  Ti  Ti5  1  0.0  0.99  0.13  1.0
  Cu  Cu0  1  0.71  0.24  0.0  1.0
  Cu  Cu1  1  0.29  0.24  0.0  1.0
  Cu  Cu2  1  0.59  0.0  0.0  1.0

data_TiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu
_chemical_formula_sum   'Ti3 Cu3'
_cell_volume   98.87
_cell_formula_units_Z   3
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  0.0  1.0
  Ti  Ti1  1  0.13  -0.0  0.99  1.0
  Ti  Ti2  1  0.13  0.59  0.49  1.0
  Cu  Cu3  1  -0.0  0.29  0.24  1.0
  Cu  Cu4  1  -0.0  0.71  0.24  1.0
  Cu  Cu5  1  -0.0  0.59  0.0  1.0

Ti Ti Ti Cu Cu Cu
TiCu is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiCu cluster. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(3) and one Cu(2) atom. The Ti(1)-Ti(3) bond length is 0.55 Å. The Ti(1)-Cu(2) bond length is 1.41 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom. The Ti(2)-Cu(1) bond length is 1.78 Å. The Ti(2)-Cu(2) bond length is 1.53 Å. In the third Ti site, Ti(3) is bonded in a single-bond geometry to one Ti(1) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one Cu(3) atom. The Cu(1)-Cu(3) bond length is 1.08 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. In the third Cu site, Cu(3) is bonded in a 1-coordinate geometry to one Cu(1) atom.