data_Ti2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   20.24
_cell_angle_beta   20.24
_cell_angle_gamma   20.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2RuBr
_chemical_formula_sum   'Ti2 Ru1 Br1'
_cell_volume   73.39
_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  0.0  0.11  1.0
  Ti  Ti3  1  0.0  0.0  0.5  1.0
  Ru  Ru1  1  0.0  0.0  0.18  1.0
  Br  Br0  1  0.0  0.0  0.36  1.0

data_Ti2RuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.12
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   101.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2RuBr
_chemical_formula_sum   'Ti4 Ru2 Br2'
_cell_volume   146.77
_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  0.5  1.0
  Ti  Ti1  2  0.0  0.0  0.89  1.0
  Ru  Ru2  2  0.0  0.0  0.82  1.0
  Br  Br3  2  0.0  0.0  0.64  1.0

Ti Ti Ru Br
Ti Ti Ru Br 0 2 o o o 1 3 o o o 
Ti2RuBr is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti2RuBr clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ru(1) atom. The Ti(1)-Ru(1) bond length is 0.65 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Br(1) atom. The Ti(2)-Br(1) bond length is 1.20 Å. Ru(1) is bonded in a distorted linear geometry to one Ti(1) and one Br(1) atom. The Ru(1)-Br(1) bond length is 1.62 Å. Br(1) is bonded in a linear geometry to one Ti(2) and one Ru(1) atom.