data_TiTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   146.06
_cell_angle_beta   129.98
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Se
_chemical_formula_sum   'Ti1 Tc2 Se1'
_cell_volume   61.22
_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
  Tc  Tc1  1  0.53  0.0  0.45  1.0
  Tc  Tc2  1  0.0  0.22  0.06  1.0
  Se  Se0  1  0.0  0.0  0.5  1.0

data_TiTc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.44
_cell_length_c   5.25
_cell_angle_alpha   115.01
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Se
_chemical_formula_sum   'Ti1 Tc2 Se1'
_cell_volume   61.22
_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
  Tc  Tc1  1  0.09  0.55  0.09  1.0
  Tc  Tc2  1  0.94  0.16  0.16  1.0
  Se  Se3  1  0.5  0.5  0.5  1.0

Ti Tc Tc Se
Ti Tc Tc Se 0 2 o o o 0 1 o o o 0 1 - o - 0 3 o o o 0 3 o o - 1 3 + o o 1 2 + o + 2 3 o o - 2 3 o + o 
TiTc2Se crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Tc(1), one Tc(2), and one Se(1) atom. The Ti(1)-Tc(1) bond length is 2.21 Å. The Ti(1)-Tc(2) bond length is 0.91 Å. The Ti(1)-Se(1) bond length is 2.64 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Se(1) atom. The Tc(1)-Se(1) bond length is 2.27 Å. In the second Tc site, Tc(2) is bonded in a distorted single-bond geometry to one Ti(1) and two equivalent Se(1) atoms. There is one shorter (2.06 Å) and one longer (2.53 Å) Tc(2)-Se(1) bond length. Se(1) is bonded in a 4-coordinate geometry to one Ti(1), one Tc(1), and two equivalent Tc(2) atoms.