data_Ti2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   132.77
_cell_angle_beta   120.73
_cell_angle_gamma   79.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuBr
_chemical_formula_sum   'Ti2 Cu1 Br1'
_cell_volume   64.23
_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  0.33  0.79  1.0
  Ti  Ti3  1  0.89  0.0  0.85  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.64  1.0

data_Ti2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.67
_cell_length_c   4.72
_cell_angle_alpha   119.64
_cell_angle_beta   113.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuBr
_chemical_formula_sum   'Ti2 Cu1 Br1'
_cell_volume   64.23
_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  0.04  0.15  0.04  1.0
  Ti  Ti1  1  0.21  0.55  0.55  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.36  0.36  0.36  1.0

Ti Ti Cu Br
Ti2CuBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2CuBr cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Br(1) atom. The Ti(1)-Br(1) bond length is 1.21 Å. In the second Ti site, Ti(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Br(1) atom. The Ti(2)-Cu(1) bond length is 0.62 Å. The Ti(2)-Br(1) bond length is 1.34 Å. Cu(1) is bonded in a single-bond geometry to one Ti(2) atom. Br(1) is bonded in a water-like geometry to one Ti(1) and one Ti(2) atom.