data_TiRe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.34
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Sn
_chemical_formula_sum   'Ti1 Re2 Sn1'
_cell_volume   65.92
_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  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.17  0.25  1.0
  Re  Re1  1  0.69  0.17  0.0  1.0
  Sn  Sn2  1  0.69  0.0  0.25  1.0

data_TiRe2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.34
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Sn
_chemical_formula_sum   'Ti1 Re2 Sn1'
_cell_volume   65.92
_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  0.0  1.0
  Re  Re1  1  0.0  0.17  0.25  1.0
  Re  Re2  1  0.69  0.17  0.0  1.0
  Sn  Sn3  1  0.69  0.0  0.25  1.0

Ti Re Re Sn
Ti Re Re Sn 0 3 - o o 0 2 - o o 0 1 o o o 1 3 - o o 1 2 - o o 2 3 o o o 
TiRe2Sn is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiRe2Sn cluster. Ti(1) is bonded in a 2-coordinate geometry to one Re(1), one Re(2), and one Sn(1) atom. The Ti(1)-Re(1) bond length is 1.35 Å. The Ti(1)-Re(2) bond length is 1.28 Å. The Ti(1)-Sn(1) bond length is 1.55 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Sn(1) atom. The Re(1)-Sn(1) bond length is 1.28 Å. In the second Re site, Re(2) is bonded in a 2-coordinate geometry to one Ti(1) and one Sn(1) atom. The Re(2)-Sn(1) bond length is 1.35 Å. Sn(1) is bonded in a 3-coordinate geometry to one Ti(1), one Re(1), and one Re(2) atom.