data_Ti2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti2 Cu1'
_cell_volume   44.87
_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  Ti1  1  0.0  0.61  0.27  1.0
  Ti  Ti2  1  0.26  0.3  0.27  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Ti2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Cu
_chemical_formula_sum   'Ti2 Cu1'
_cell_volume   44.87
_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  Ti0  1  0.27  -0.0  0.61  1.0
  Ti  Ti1  1  0.27  0.26  0.3  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

Ti Ti Cu
Ti Ti Cu 0 2 o + o 0 1 o o o 1 2 o o o 
Ti2Cu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2Cu cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. The Ti(1)-Cu(1) bond length is 1.89 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Cu(1) atom. The Ti(2)-Cu(1) bond length is 1.46 Å. Cu(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom.