data_TlFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Tc
_chemical_formula_sum   'Tl1 Fe2 Tc1'
_cell_volume   62.17
_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  0.57  0.57  0.79  1.0
  Fe  Fe0  1  0.0  0.0  0.31  1.0
  Fe  Fe1  1  0.57  0.57  0.57  1.0
  Tc  Tc2  1  0.0  0.0  0.76  1.0

data_TlFe2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2Tc
_chemical_formula_sum   'Tl2 Fe4 Tc2'
_cell_volume   124.33
_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  0.07  0.5  0.79  1.0
  Fe  Fe1  2  0.0  0.0  0.31  1.0
  Fe  Fe2  2  0.07  0.5  0.57  1.0
  Tc  Tc3  2  0.0  0.0  0.76  1.0

Tl Fe Fe Tc
Tl Fe Fe Tc 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 1 3 o o o 2 3 + + o 
TcFe2Tl crystallizes in the monoclinic Cm space group. Tc(1) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and four equivalent Tl(1) atoms. There is one shorter (2.85 Å) and one longer (3.43 Å) Tc(1)-Fe(1) bond length. There are a spread of Tc(1)-Fe(2) bond distances ranging from 2.25-2.82 Å. There are a spread of Tc(1)-Tl(1) bond distances ranging from 1.91-2.55 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 10-coordinate geometry to two equivalent Tc(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. All Fe(1)-Fe(1) bond lengths are 3.14 Å. There are a spread of Fe(1)-Fe(2) bond distances ranging from 2.52-3.03 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to four equivalent Tc(1); four Fe(1,1); and one Tl(1) atom. Both Fe(2)-Fe(1) bond lengths are 2.79 Å. The Fe(2)-Tl(1) bond length is 1.36 Å. In the third Fe site, Fe(1) is bonded in a 10-coordinate geometry to two equivalent Tc(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. There is one shorter (2.85 Å) and one longer (3.43 Å) Fe(1)-Tc(1) bond length. Tl(1) is bonded in a 1-coordinate geometry to four equivalent Tc(1) and one Fe(2) atom.