data_TlCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Tc
_chemical_formula_sum   'Tl1 Cu2 Tc1'
_cell_volume   65.02
_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  Tl3  1  0.0  0.0  0.14  1.0
  Cu  Cu0  1  0.4  0.4  0.49  1.0
  Cu  Cu1  1  0.4  0.4  0.79  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0

data_TlCu2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCu2Tc
_chemical_formula_sum   'Tl2 Cu4 Tc2'
_cell_volume   130.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.14  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.4  0.0  0.49  1.0
  Cu  Cu3  2  0.4  0.0  0.79  1.0

Tl Cu Cu Tc
Tl Cu Cu Tc 0 3 o o o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 
TcCu2Tl crystallizes in the monoclinic Cm space group. Tc(1) is bonded in a single-bond geometry to four Cu(2,2) and one Tl(1) atom. There are a spread of Tc(1)-Cu(2,2) bond distances ranging from 2.39-2.96 Å. The Tc(1)-Tl(1) bond length is 1.12 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Cu(2), four equivalent Cu(1), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing CuTlCu5 octahedra. The corner-sharing octahedra are not tilted. The Cu(1)-Cu(2) bond length is 2.47 Å. All Cu(1)-Cu(1) bond lengths are 2.80 Å. The Cu(1)-Tl(1) bond length is 3.31 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent Tc(1), one Cu(1), and four equivalent Cu(2) atoms. All Cu(2)-Cu(2) bond lengths are 2.80 Å. In the third Cu site, Cu(2) is bonded in a 9-coordinate geometry to four equivalent Tc(1), one Cu(1), and four equivalent Cu(2) atoms. The Cu(2)-Cu(1) bond length is 2.47 Å. Tl(1) is bonded in a single-bond geometry to one Tc(1) and one Cu(1) atom.