data_Ti2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaBr
_chemical_formula_sum   'Ti2 Ga1 Br1'
_cell_volume   80.55
_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  0.67  0.67  0.11  1.0
  Ti  Ti3  1  0.0  0.0  0.68  1.0
  Ga  Ga1  1  0.0  0.0  0.05  1.0
  Br  Br0  1  0.67  0.67  0.96  1.0

data_Ti2GaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2GaBr
_chemical_formula_sum   'Ti4 Ga2 Br2'
_cell_volume   161.09
_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  0.68  1.0
  Ti  Ti1  2  0.17  0.5  0.11  1.0
  Ga  Ga2  2  0.0  0.0  0.05  1.0
  Br  Br3  2  0.17  0.5  0.96  1.0

Ti Ti Ga Br
Ti Ti Ga Br 0 3 o o - 0 2 + + o 1 3 - - o 1 3 - o o 1 3 o - o 1 1 + o o 1 1 o + o 1 2 o o + 2 3 - - - 
Ti2GaBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti2GaBr clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ga(1) and one Br(1) atom. The Ti(1)-Ga(1) bond length is 1.60 Å. The Ti(1)-Br(1) bond length is 1.04 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ti(2)-Br(1) bond length is 2.56 Å. Ga(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Br(1) atom. The Ga(1)-Br(1) bond length is 1.68 Å. Br(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), and one Ga(1) atom.