data_TiSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   121.41
_cell_angle_beta   121.41
_cell_angle_gamma   87.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSeBr2
_chemical_formula_sum   'Ti1 Se1 Br2'
_cell_volume   84.51
_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
  Se  Se2  1  0.0  0.43  0.79  1.0
  Br  Br0  1  0.43  0.0  0.79  1.0
  Br  Br1  1  0.0  0.0  0.58  1.0

data_TiSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.96
_cell_angle_alpha   119.29
_cell_angle_beta   119.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSeBr2
_chemical_formula_sum   'Ti1 Se1 Br2'
_cell_volume   84.51
_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  Ti0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.64  0.43  0.64  1.0
  Br  Br2  1  0.21  0.0  0.64  1.0
  Br  Br3  1  0.42  0.0  0.42  1.0

Ti Se Br Br
Ti Se Br Br 0 2 - o - 0 1 o - - 0 3 o o - 1 3 o o o 2 3 o o o 
TiSeBr2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 3-coordinate geometry to one Se(1), one Br(1), and two equivalent Br(2) atoms. The Ti(1)-Se(1) bond length is 2.46 Å. The Ti(1)-Br(1) bond length is 2.46 Å. There is one shorter (2.07 Å) and one longer (2.89 Å) Ti(1)-Br(2) bond length. Se(1) is bonded in a distorted linear geometry to one Ti(1) and one Br(2) atom. The Se(1)-Br(2) bond length is 1.82 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ti(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.82 Å. In the second Br site, Br(2) is bonded in a distorted see-saw-like geometry to two equivalent Ti(1), one Se(1), and one Br(1) atom.