data_Tl2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TcSe
_chemical_formula_sum   'Tl2 Tc1 Se1'
_cell_volume   88.97
_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
  Tl  Tl2  1  0.61  0.81  0.58  1.0
  Tl  Tl3  1  0.61  0.19  0.58  1.0
  Tc  Tc1  1  0.21  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Tl2TcSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   107.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TcSe
_chemical_formula_sum   'Tl2 Tc1 Se1'
_cell_volume   88.97
_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
  Tl  Tl0  1  0.58  0.61  0.19  1.0
  Tl  Tl1  1  0.58  0.61  0.81  1.0
  Tc  Tc2  1  0.0  0.21  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Tl Tc Se
Tl Tl Tc Se 0 1 o + o 0 3 + + + 1 2 o o + 2 3 o o o 
TcTl2Se crystallizes in the triclinic P1 space group. Tc(1) is bonded in a distorted single-bond geometry to two equivalent Tl(2) and one Se(1) atom. There is one shorter (2.47 Å) and one longer (2.77 Å) Tc(1)-Tl(2) bond length. The Tc(1)-Se(1) bond length is 1.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to two equivalent Tl(2) and two equivalent Se(1) atoms. There is one shorter (2.11 Å) and one longer (3.33 Å) Tl(1)-Tl(2) bond length. There is one shorter (2.47 Å) and one longer (2.77 Å) Tl(1)-Se(1) bond length. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to two equivalent Tc(1), two equivalent Tl(1), two equivalent Tl(2), and two equivalent Se(1) atoms. Both Tl(2)-Tl(2) bond lengths are 3.16 Å. There is one shorter (2.97 Å) and one longer (3.22 Å) Tl(2)-Se(1) bond length. Se(1) is bonded in a distorted single-bond geometry to one Tc(1), two equivalent Tl(1), and two equivalent Tl(2) atoms.