data_Tl3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   156.42
_cell_angle_beta   145.58
_cell_angle_gamma   42.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Fe
_chemical_formula_sum   'Tl3 Fe1'
_cell_volume   98.98
_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  Tl1  1  0.0  0.0  0.09  1.0
  Tl  Tl2  1  0.55  0.0  0.44  1.0
  Tl  Tl3  1  0.0  0.25  0.65  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Tl3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.5
_cell_length_c   7.6
_cell_angle_alpha   107.21
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Fe
_chemical_formula_sum   'Tl3 Fe1'
_cell_volume   98.98
_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  0.11  0.56  0.11  1.0
  Tl  Tl1  1  0.35  0.6  0.6  1.0
  Tl  Tl2  1  0.91  0.91  0.91  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Tl Tl Tl Fe
Tl Tl Tl Fe 0 3 o o o 0 1 o o o 0 1 - o - 0 2 o - - 0 2 o o o 1 3 o o o 1 3 + o + 2 3 o + + 2 3 o o o 2 2 o + + 
FeTl3 crystallizes in the triclinic P1 space group. Fe(1) is bonded in a single-bond geometry to one Tl(1) and two equivalent Tl(2) atoms. The Fe(1)-Tl(1) bond length is 0.68 Å. There is one shorter (2.37 Å) and one longer (2.39 Å) Fe(1)-Tl(2) bond length. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Fe(1) and two equivalent Tl(3) atoms. There is one shorter (2.61 Å) and one longer (2.95 Å) Tl(1)-Tl(3) bond length. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one Tl(3) atom. The Tl(2)-Tl(3) bond length is 3.62 Å. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Tl(2), two equivalent Tl(1), and two equivalent Tl(3) atoms. Both Tl(3)-Tl(3) bond lengths are 3.10 Å.