data_Ti3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   19.33
_cell_angle_beta   19.33
_cell_angle_gamma   19.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Re
_chemical_formula_sum   'Ti3 Re1'
_cell_volume   66.7
_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  Ti1  1  0.0  0.0  0.34  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.74  1.0
  Re  Re0  1  0.0  0.0  0.04  1.0

data_Ti3Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3Re
_chemical_formula_sum   'Ti6 Re2'
_cell_volume   133.4
_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
  Ti  Ti1  2  0.0  0.0  0.26  1.0
  Ti  Ti2  2  0.0  0.0  0.66  1.0
  Re  Re3  2  0.0  0.0  0.96  1.0

Ti Ti Ti Re
Ti Ti Ti Re 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o - 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 
Ti3Re crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti3Re clusters. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Re(1) atom. The Ti(1)-Re(1) bond length is 2.64 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(3) and one Re(1) atom. The Ti(2)-Ti(3) bond length is 2.27 Å. The Ti(2)-Re(1) bond length is 0.37 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Ti(2) atom. Re(1) is bonded in a single-bond geometry to one Ti(1) and one Ti(2) atom.