data_TiBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBrCl2
_chemical_formula_sum   'Ti1 Br1 Cl2'
_cell_volume   85.44
_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
  Br  Br0  1  0.23  0.23  0.0  1.0
  Cl  Cl1  1  0.23  0.0  0.15  1.0
  Cl  Cl2  1  0.0  0.23  0.15  1.0

data_TiBrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBrCl2
_chemical_formula_sum   'Ti2 Br2 Cl4'
_cell_volume   170.87
_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
  Br  Br1  2  0.23  0.0  0.0  1.0
  Cl  Cl2  4  0.11  0.11  0.15  1.0

Ti Br Cl Cl
Ti Br Cl Cl 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 
TiBrCl2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiBrCl2 clusters. Ti(1) is bonded in a 3-coordinate geometry to one Br(1) and two equivalent Cl(1) atoms. The Ti(1)-Br(1) bond length is 1.45 Å. Both Ti(1)-Cl(1) bond lengths are 1.21 Å. Br(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Cl(1) atoms. Both Br(1)-Cl(1) bond lengths are 1.21 Å. Cl(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Br(1) atom.