data_TiGa4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa4Br
_chemical_formula_sum   'Ti1 Ga4 Br1'
_cell_volume   112.02
_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  Ti5  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.86  0.86  0.79  1.0
  Ga  Ga2  1  0.86  0.79  0.86  1.0
  Ga  Ga3  1  0.79  0.86  0.86  1.0
  Ga  Ga4  1  0.79  0.79  0.79  1.0
  Br  Br0  1  0.91  0.91  0.91  1.0

data_TiGa4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiGa4Br
_chemical_formula_sum   'Ti3 Ga12 Br3'
_cell_volume   336.07
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ga  Ga1  9  0.05  0.02  0.16  1.0
  Ga  Ga2  3  0.0  0.0  0.21  1.0
  Br  Br3  3  0.0  0.0  0.09  1.0

Ti Ga Ga Ga Ga Br
Ti Ga Ga Ga Ga Br 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
TiGa4Br is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three TiGa4Br clusters. Ti(1) is bonded in a single-bond geometry to one Br(1) atom. The Ti(1)-Br(1) bond length is 1.15 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to one Ga(2), two equivalent Ga(1), and one Br(1) atom. The Ga(1)-Ga(2) bond length is 0.67 Å. Both Ga(1)-Ga(1) bond lengths are 0.39 Å. The Ga(1)-Br(1) bond length is 1.02 Å. In the second Ga site, Ga(2) is bonded in a 3-coordinate geometry to three equivalent Ga(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Ga(1) atoms.