data_TiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   8.4
_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   'Ti4 Tc8'
_cell_volume   191.26
_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  Ti8  1  0.0  0.96  0.53  1.0
  Ti  Ti9  1  0.0  0.96  0.67  1.0
  Ti  Ti10  1  0.56  0.48  0.74  1.0
  Ti  Ti11  1  0.56  0.48  0.87  1.0
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.2  1.0
  Tc  Tc2  1  0.0  0.53  0.3  1.0
  Tc  Tc3  1  0.77  0.67  0.3  1.0
  Tc  Tc4  1  0.33  0.77  0.1  1.0
  Tc  Tc5  1  0.23  0.67  0.3  1.0
  Tc  Tc6  1  0.8  0.77  0.1  1.0
  Tc  Tc7  1  0.56  0.91  0.1  1.0

data_TiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   8.4
_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   'Ti4 Tc8'
_cell_volume   191.26
_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  0.96  0.53  1.0
  Ti  Ti1  1  0.0  0.96  0.67  1.0
  Ti  Ti2  1  0.56  0.48  0.74  1.0
  Ti  Ti3  1  0.56  0.48  0.87  1.0
  Tc  Tc4  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.0  0.0  0.2  1.0
  Tc  Tc6  1  0.0  0.53  0.3  1.0
  Tc  Tc7  1  0.23  0.67  0.3  1.0
  Tc  Tc8  1  0.33  0.77  0.1  1.0
  Tc  Tc9  1  0.56  0.91  0.1  1.0
  Tc  Tc10  1  0.77  0.67  0.3  1.0
  Tc  Tc11  1  0.8  0.77  0.1  1.0

Ti Ti Ti Ti Tc Tc Tc Tc Tc Tc Tc Tc
TiTc2 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one Tc(4) atom. The Ti(1)-Ti(2) bond length is 1.10 Å. The Ti(1)-Tc(4) bond length is 2.39 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Ti(1), two equivalent Ti(3), and one Tc(1) atom. There is one shorter (2.43 Å) and one longer (2.84 Å) Ti(2)-Ti(3) bond length. The Ti(2)-Tc(1) bond length is 2.81 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Ti(4) and two equivalent Ti(2) atoms. The Ti(3)-Ti(4) bond length is 1.10 Å. In the fourth Ti site, Ti(4) is bonded in a 3-coordinate geometry to one Ti(3), one Tc(1), and one Tc(7) atom. The Ti(4)-Tc(1) bond length is 2.92 Å. The Ti(4)-Tc(7) bond length is 2.39 Å. There are eight inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 1-coordinate geometry to one Ti(2), one Ti(4), and one Tc(7) atom. The Tc(1)-Tc(7) bond length is 1.40 Å. In the second Tc site, Tc(2) is bonded in a 1-coordinate geometry to one Tc(4) and one Tc(7) atom. The Tc(2)-Tc(4) bond length is 1.72 Å. The Tc(2)-Tc(7) bond length is 1.40 Å. In the third Tc site, Tc(3) is bonded in a distorted bent 120 degrees geometry to one Tc(4) and one Tc(6) atom. The Tc(3)-Tc(4) bond length is 1.68 Å. The Tc(3)-Tc(6) bond length is 1.05 Å. In the fourth Tc site, Tc(4) is bonded in a 4-coordinate geometry to one Ti(1), one Tc(2), one Tc(3), and one Tc(7) atom. The Tc(4)-Tc(7) bond length is 1.74 Å. In the fifth Tc site, Tc(5) is bonded in a distorted water-like geometry to one Tc(6) and one Tc(8) atom. The Tc(5)-Tc(6) bond length is 1.75 Å. The Tc(5)-Tc(8) bond length is 1.05 Å. In the sixth Tc site, Tc(6) is bonded in a distorted water-like geometry to one Tc(3) and one Tc(5) atom. In the seventh Tc site, Tc(7) is bonded in a 5-coordinate geometry to one Ti(4), one Tc(1), one Tc(2), one Tc(4), and one Tc(8) atom. The Tc(7)-Tc(8) bond length is 1.68 Å. In the eighth Tc site, Tc(8) is bonded in a distorted bent 120 degrees geometry to one Tc(5) and one Tc(7) atom.