data_TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe
_chemical_formula_sum   'Ti4 Re4'
_cell_volume   134.13
_cell_formula_units_Z   4
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  Ti4  1  0.0  0.6  0.37  1.0
  Ti  Ti5  1  0.25  0.3  0.55  1.0
  Ti  Ti6  1  0.25  0.3  0.28  1.0
  Ti  Ti7  1  0.0  0.6  0.11  1.0
  Re  Re0  1  0.0  0.0  0.74  1.0
  Re  Re1  1  0.0  0.0  0.91  1.0
  Re  Re2  1  0.0  0.6  0.91  1.0
  Re  Re3  1  0.25  0.3  0.74  1.0

data_TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe
_chemical_formula_sum   'Ti4 Re4'
_cell_volume   134.13
_cell_formula_units_Z   4
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  0.6  0.11  1.0
  Ti  Ti1  1  0.0  0.6  0.37  1.0
  Ti  Ti2  1  0.25  0.3  0.28  1.0
  Ti  Ti3  1  0.25  0.3  0.55  1.0
  Re  Re4  1  0.0  0.0  0.74  1.0
  Re  Re5  1  0.0  0.0  0.91  1.0
  Re  Re6  1  0.0  0.6  0.91  1.0
  Re  Re7  1  0.25  0.3  0.74  1.0

Ti Ti Ti Ti Re Re Re Re
TiRe crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4), three equivalent Ti(2), three equivalent Ti(3), and one Re(1) atom. The Ti(1)-Ti(4) bond length is 2.04 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.52-3.23 Å. There are a spread of Ti(1)-Ti(3) bond distances ranging from 2.25-3.03 Å. The Ti(1)-Re(1) bond length is 3.34 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(3), three equivalent Ti(1), one Re(1), and one Re(4) atom. The Ti(2)-Ti(3) bond length is 2.04 Å. The Ti(2)-Re(1) bond length is 1.93 Å. The Ti(2)-Re(4) bond length is 1.47 Å. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Ti(4), and one Re(2) atom. There are a spread of Ti(3)-Ti(4) bond distances ranging from 2.52-3.23 Å. The Ti(3)-Re(2) bond length is 3.07 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ti(1), three equivalent Ti(3), and one Re(3) atom. The Ti(4)-Re(3) bond length is 1.47 Å. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), one Re(2), and one Re(4) atom. The Re(1)-Re(2) bond length is 1.33 Å. The Re(1)-Re(4) bond length is 1.25 Å. In the second Re site, Re(2) is bonded in a 1-coordinate geometry to one Ti(3) and one Re(1) atom. In the third Re site, Re(3) is bonded in a distorted single-bond geometry to one Ti(4) atom. In the fourth Re site, Re(4) is bonded in a distorted L-shaped geometry to one Ti(2) and one Re(1) atom.