data_Tl2FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeSb
_chemical_formula_sum   'Tl2 Fe1 Sb1'
_cell_volume   96.94
_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  0.07  0.0  0.18  1.0
  Tl  Tl3  1  0.07  0.0  0.93  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.56  1.0

data_Tl2FeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeSb
_chemical_formula_sum   'Tl2 Fe1 Sb1'
_cell_volume   96.94
_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  0.07  0.0  0.18  1.0
  Tl  Tl1  1  0.07  0.0  0.93  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.56  1.0

Tl Tl Fe Sb
FeTl2Sb crystallizes in the triclinic P1 space group. Fe(1) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one Tl(2) atom. The Fe(1)-Tl(1) bond length is 1.65 Å. The Fe(1)-Tl(2) bond length is 0.64 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Fe(1) and one Sb(1) atom. The Tl(1)-Sb(1) bond length is 3.44 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Fe(1) and one Sb(1) atom. The Tl(2)-Sb(1) bond length is 3.44 Å. Sb(1) is bonded to one Tl(1), one Tl(2), and four equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing SbTl2Sb4 octahedra. The corner-sharing octahedra are not tilted. All Sb(1)-Sb(1) bond lengths are 3.30 Å.