data_TiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2
_chemical_formula_sum   'Ti2 Re4'
_cell_volume   92.41
_cell_formula_units_Z   2
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  0.63  0.28  1.0
  Ti  Ti5  1  0.28  0.32  0.84  1.0
  Re  Re0  1  0.0  0.0  0.56  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.63  0.84  1.0
  Re  Re3  1  0.28  0.32  0.28  1.0

data_TiRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2
_chemical_formula_sum   'Ti2 Re4'
_cell_volume   92.41
_cell_formula_units_Z   2
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  0.63  0.28  1.0
  Ti  Ti1  1  0.28  0.32  0.84  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.56  1.0
  Re  Re4  1  0.0  0.63  0.84  1.0
  Re  Re5  1  0.28  0.32  0.28  1.0

Ti Ti Re Re Re Re
Ti Ti Re Re Re Re 0 3 o + o 0 2 o + o 0 5 o o o 0 4 o o - 1 3 o o + 1 2 o o o 1 4 o o o 1 5 o o + 2 4 o - o 2 5 o o o 2 3 o o + 3 4 o - - 3 5 o o o 
TiRe2 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), two equivalent Re(3), and two equivalent Re(4) atoms. The Ti(1)-Re(1) bond length is 2.20 Å. The Ti(1)-Re(2) bond length is 2.20 Å. There is one shorter (2.24 Å) and one longer (2.88 Å) Ti(1)-Re(3) bond length. There is one shorter (2.37 Å) and one longer (2.85 Å) Ti(1)-Re(4) bond length. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Re(1), one Re(2), one Re(4), and two equivalent Re(3) atoms. The Ti(2)-Re(1) bond length is 1.99 Å. The Ti(2)-Re(2) bond length is 1.59 Å. The Ti(2)-Re(4) bond length is 2.24 Å. There is one shorter (2.37 Å) and one longer (2.85 Å) Ti(2)-Re(3) bond length. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), one Re(3), and one Re(4) atom. The Re(1)-Re(3) bond length is 2.20 Å. The Re(1)-Re(4) bond length is 1.99 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), one Re(3), and one Re(4) atom. The Re(2)-Re(3) bond length is 1.85 Å. The Re(2)-Re(4) bond length is 1.99 Å. In the third Re site, Re(3) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), one Re(1), and one Re(2) atom. In the fourth Re site, Re(4) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), one Re(1), and one Re(2) atom.