data_TlFe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   21.56
_cell_angle_beta   21.56
_cell_angle_gamma   21.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Sb
_chemical_formula_sum   'Tl1 Fe2 Sb1'
_cell_volume   74.27
_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  0.54  1.0
  Fe  Fe0  1  0.0  0.0  0.69  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_TlFe2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2Sb
_chemical_formula_sum   'Tl2 Fe4 Sb2'
_cell_volume   148.53
_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  0.46  1.0
  Fe  Fe1  2  -0.0  0.0  0.31  1.0
  Fe  Fe2  2  0.0  0.0  0.61  1.0
  Sb  Sb3  2  -0.0  0.0  0.0  1.0

Tl Fe Fe Sb
Tl Fe Fe Sb 0 2 o o o 0 1 o o o 1 3 o o + 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Fe2TlSb crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Tl(1) and one Sb(1) atom. The Fe(1)-Tl(1) bond length is 1.29 Å. The Fe(1)-Sb(1) bond length is 2.64 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Tl(1) and one Sb(1) atom. The Fe(2)-Tl(1) bond length is 1.29 Å. The Fe(2)-Sb(1) bond length is 3.33 Å. Tl(1) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Fe(1); one Fe(2); and six Sb(1,1) atoms. All Sb(1)-Sb(1,1) bond lengths are 3.20 Å. In the second Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Fe(1); one Fe(2); and six Sb(1,1) atoms. The Sb(1)-Fe(1) bond length is 2.64 Å. The Sb(1)-Fe(2) bond length is 3.33 Å. Both Sb(1)-Sb(1) bond lengths are 3.20 Å.