data_TiTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   153.68
_cell_angle_beta   131.38
_cell_angle_gamma   56.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeBr2
_chemical_formula_sum   'Ti1 Te1 Br2'
_cell_volume   115.35
_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
  Te  Te2  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.0  0.9  0.2  1.0
  Br  Br1  1  0.6  0.0  0.01  1.0

data_TiTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.79
_cell_length_c   7.04
_cell_angle_alpha   114.31
_cell_angle_beta   103.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeBr2
_chemical_formula_sum   'Ti1 Te1 Br2'
_cell_volume   115.35
_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
  Te  Te1  1  0.0  0.21  0.21  1.0
  Br  Br2  1  0.0  0.01  0.41  1.0
  Br  Br3  1  0.1  0.3  0.3  1.0

Ti Te Br Br
TiTeBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiTeBr2 cluster. Ti(1) is bonded in a single-bond geometry to one Te(1) atom. The Ti(1)-Te(1) bond length is 1.49 Å. Te(1) is bonded in a distorted single-bond geometry to one Ti(1), one Br(1), and one Br(2) atom. The Te(1)-Br(1) bond length is 0.63 Å. The Te(1)-Br(2) bond length is 2.15 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Te(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Te(1) atom.