data_Ti2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   141.57
_cell_angle_beta   141.57
_cell_angle_gamma   55.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReCl
_chemical_formula_sum   'Ti2 Re1 Cl1'
_cell_volume   63.21
_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  0.85  1.0
  Ti  Ti3  1  0.0  0.8  0.43  1.0
  Re  Re1  1  0.8  0.0  0.43  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2ReCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   5.48
_cell_angle_alpha   109.21
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReCl
_chemical_formula_sum   'Ti2 Re1 Cl1'
_cell_volume   63.21
_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  0.15  0.0  0.15  1.0
  Ti  Ti1  1  0.38  0.8  0.38  1.0
  Re  Re2  1  0.57  0.0  0.38  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Ti Re Cl
Ti Ti Re Cl 0 3 o o + 1 2 - + o 
Ti2ReCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2ReCl cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Re(1) and one Cl(1) atom. The Ti(1)-Re(1) bond length is 1.64 Å. The Ti(1)-Cl(1) bond length is 0.81 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Re(1) atom. The Ti(2)-Re(1) bond length is 1.00 Å. Re(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. Cl(1) is bonded in a single-bond geometry to one Ti(1) atom.