data_TiCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuBr2
_chemical_formula_sum   'Ti1 Cu1 Br2'
_cell_volume   77.05
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.38  0.38  0.0  1.0
  Br  Br0  1  0.0  0.38  0.7  1.0
  Br  Br1  1  0.38  0.0  0.7  1.0

data_TiCuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuBr2
_chemical_formula_sum   'Ti2 Cu2 Br4'
_cell_volume   154.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.38  0.0  0.0  1.0
  Br  Br2  4  0.19  0.19  0.7  1.0

Ti Cu Br Br
TiCuBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiCuBr2 clusters. Ti(1) is bonded in a 2-coordinate geometry to two equivalent Br(1) atoms. Both Ti(1)-Br(1) bond lengths are 2.08 Å. Cu(1) is bonded in a 2-coordinate geometry to two equivalent Br(1) atoms. Both Cu(1)-Br(1) bond lengths are 2.08 Å. Br(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Cu(1) atom.