data_Ti2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcSe
_chemical_formula_sum   'Ti2 Tc1 Se1'
_cell_volume   62.25
_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  Ti2  1  0.38  0.23  0.59  1.0
  Ti  Ti3  1  0.38  0.77  0.59  1.0
  Tc  Tc1  1  0.76  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Ti2TcSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   104.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcSe
_chemical_formula_sum   'Ti2 Tc1 Se1'
_cell_volume   62.25
_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  0.59  0.38  0.23  1.0
  Ti  Ti1  1  0.59  0.38  0.77  1.0
  Tc  Tc2  1  0.0  0.76  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ti Ti Tc Se
Ti Ti Tc Se 0 3 o o o 0 3 o o + 0 1 o o o 0 1 o - o 0 2 o o + 1 3 o + + 1 2 o + o 1 2 o + + 2 3 + o o 
Ti2TcSe 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 two equivalent Ti(2), two equivalent Tc(1), and two equivalent Se(1) atoms. There is one shorter (2.03 Å) and one longer (2.46 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.56 Å) and one longer (2.88 Å) Ti(1)-Tc(1) bond length. There is one shorter (2.20 Å) and one longer (2.57 Å) Ti(1)-Se(1) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Tc(1), and two equivalent Se(1) atoms. There is one shorter (2.20 Å) and one longer (2.57 Å) Ti(2)-Tc(1) bond length. There is one shorter (2.56 Å) and one longer (2.88 Å) Ti(2)-Se(1) bond length. Tc(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1), two equivalent Ti(2), and one Se(1) atom. The Tc(1)-Se(1) bond length is 1.07 Å. Se(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one Tc(1) atom.