data_Ti2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiBr
_chemical_formula_sum   'Ti2 Bi1 Br1'
_cell_volume   94.9
_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  0.94  0.0  0.56  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0
  Bi  Bi0  1  0.94  0.0  0.34  1.0
  Br  Br1  1  0.0  0.0  0.66  1.0

data_Ti2BiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BiBr
_chemical_formula_sum   'Ti2 Bi1 Br1'
_cell_volume   94.9
_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  0.58  1.0
  Ti  Ti1  1  0.94  0.0  0.56  1.0
  Bi  Bi2  1  0.94  0.0  0.34  1.0
  Br  Br3  1  0.0  0.0  0.66  1.0

Ti Ti Bi Br
Ti Ti Bi Br 0 1 + o o 0 2 o o o 1 2 - o o 1 3 o o o 
Ti2BiBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2BiBr cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one Bi(1) atom. The Ti(1)-Ti(2) bond length is 0.33 Å. The Ti(1)-Bi(1) bond length is 2.05 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) and one Br(1) atom. The Ti(2)-Br(1) bond length is 0.79 Å. Bi(1) is bonded in a single-bond geometry to one Ti(1) atom. Br(1) is bonded in a single-bond geometry to one Ti(2) atom.