data_TiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2
_chemical_formula_sum   'Ti2 Tc4'
_cell_volume   90.77
_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  0.26  1.0
  Ti  Ti5  1  0.28  0.31  0.79  1.0
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.53  1.0
  Tc  Tc2  1  0.0  0.63  0.79  1.0
  Tc  Tc3  1  0.28  0.31  0.26  1.0

data_TiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2
_chemical_formula_sum   'Ti2 Tc4'
_cell_volume   90.77
_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  0.26  1.0
  Ti  Ti1  1  0.28  0.31  0.79  1.0
  Tc  Tc2  1  -0.0  0.63  0.79  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Tc  Tc4  1  0.0  0.0  0.53  1.0
  Tc  Tc5  1  0.28  0.31  0.26  1.0

Ti Ti Tc Tc Tc Tc
TiTc2 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Tc(1), one Tc(2), two equivalent Tc(3), and two equivalent Tc(4) atoms. The Ti(1)-Tc(1) bond length is 2.16 Å. The Ti(1)-Tc(2) bond length is 2.16 Å. There is one shorter (2.38 Å) and one longer (2.67 Å) Ti(1)-Tc(3) bond length. There is one shorter (2.33 Å) and one longer (2.86 Å) Ti(1)-Tc(4) bond length. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Tc(1), one Tc(2), two equivalent Tc(3), and two equivalent Tc(4) atoms. The Ti(2)-Tc(1) bond length is 1.71 Å. The Ti(2)-Tc(2) bond length is 1.90 Å. There is one shorter (2.33 Å) and one longer (2.86 Å) Ti(2)-Tc(3) bond length. There is one shorter (2.38 Å) and one longer (2.67 Å) Ti(2)-Tc(4) bond length. There are four inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Tc(3), and one Tc(4) atom. The Tc(1)-Tc(3) bond length is 1.99 Å. The Tc(1)-Tc(4) bond length is 1.90 Å. In the second Tc site, Tc(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Tc(3), and one Tc(4) atom. The Tc(2)-Tc(3) bond length is 2.16 Å. The Tc(2)-Tc(4) bond length is 1.90 Å. In the third Tc site, Tc(3) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), one Tc(1), and one Tc(2) atom. In the fourth Tc site, Tc(4) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), one Tc(1), and one Tc(2) atom.