data_Tl4Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4Fe5
_chemical_formula_sum   'Tl8 Fe10'
_cell_volume   290.92
_cell_formula_units_Z   2
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  Tl10  1  0.0  0.0  0.71  1.0
  Tl  Tl11  1  0.0  0.0  0.0  1.0
  Tl  Tl12  1  0.46  0.53  0.07  1.0
  Tl  Tl13  1  0.95  0.0  0.07  1.0
  Tl  Tl14  1  0.53  0.29  0.07  1.0
  Tl  Tl15  1  0.47  0.29  0.36  1.0
  Tl  Tl16  1  0.92  0.0  0.36  1.0
  Tl  Tl17  1  0.54  0.53  0.36  1.0
  Fe  Fe0  1  0.74  0.74  0.07  1.0
  Fe  Fe1  1  0.39  0.0  0.07  1.0
  Fe  Fe2  1  0.8  0.07  0.07  1.0
  Fe  Fe3  1  0.2  0.07  0.36  1.0
  Fe  Fe4  1  0.48  0.0  0.36  1.0
  Fe  Fe5  1  0.26  0.74  0.36  1.0
  Fe  Fe6  1  0.0  0.54  0.71  1.0
  Fe  Fe7  1  0.93  0.27  0.0  1.0
  Fe  Fe8  1  0.93  0.27  0.71  1.0
  Fe  Fe9  1  0.0  0.54  0.0  1.0

data_Tl4Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.42
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4Fe5
_chemical_formula_sum   'Tl8 Fe10'
_cell_volume   290.92
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.07  0.46  0.53  1.0
  Tl  Tl2  1  0.07  0.53  0.29  1.0
  Tl  Tl3  1  0.07  0.95  0.0  1.0
  Tl  Tl4  1  0.36  0.47  0.29  1.0
  Tl  Tl5  1  0.36  0.54  0.53  1.0
  Tl  Tl6  1  0.36  0.92  0.0  1.0
  Tl  Tl7  1  0.71  0.0  0.0  1.0
  Fe  Fe8  1  0.0  0.0  0.54  1.0
  Fe  Fe9  1  0.0  0.93  0.27  1.0
  Fe  Fe10  1  0.07  0.39  0.0  1.0
  Fe  Fe11  1  0.07  0.74  0.74  1.0
  Fe  Fe12  1  0.07  0.8  0.07  1.0
  Fe  Fe13  1  0.36  0.2  0.07  1.0
  Fe  Fe14  1  0.36  0.26  0.74  1.0
  Fe  Fe15  1  0.36  0.48  0.0  1.0
  Fe  Fe16  1  0.71  0.0  0.54  1.0
  Fe  Fe17  1  0.71  0.93  0.27  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Fe5Tl4 crystallizes in the triclinic P1 space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Tl(3), one Tl(4), one Tl(7), and one Tl(8) atom. The Fe(1)-Tl(3) bond length is 1.98 Å. The Fe(1)-Tl(4) bond length is 1.87 Å. The Fe(1)-Tl(7) bond length is 2.39 Å. The Fe(1)-Tl(8) bond length is 2.25 Å. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to one Fe(5), one Fe(6), and one Tl(5) atom. The Fe(2)-Fe(5) bond length is 1.69 Å. The Fe(2)-Fe(6) bond length is 2.35 Å. The Fe(2)-Tl(5) bond length is 1.95 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one Fe(8), one Tl(4), and one Tl(7) atom. The Fe(3)-Fe(8) bond length is 1.43 Å. The Fe(3)-Tl(4) bond length is 1.50 Å. The Fe(3)-Tl(7) bond length is 2.03 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Fe(6), one Tl(1), one Tl(6), and one Tl(7) atom. The Fe(4)-Fe(6) bond length is 2.88 Å. The Fe(4)-Tl(1) bond length is 2.36 Å. The Fe(4)-Tl(6) bond length is 1.98 Å. The Fe(4)-Tl(7) bond length is 1.95 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(6), and one Tl(6) atom. The Fe(5)-Fe(6) bond length is 1.88 Å. The Fe(5)-Tl(6) bond length is 2.25 Å. In the sixth Fe site, Fe(6) is bonded in a 7-coordinate geometry to one Fe(10), one Fe(2), one Fe(4), one Fe(5), one Fe(7), one Tl(3), and one Tl(8) atom. The Fe(6)-Fe(10) bond length is 2.68 Å. The Fe(6)-Fe(7) bond length is 2.68 Å. The Fe(6)-Tl(3) bond length is 3.21 Å. The Fe(6)-Tl(8) bond length is 3.35 Å. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one Fe(10), one Fe(6), and one Fe(9) atom. The Fe(7)-Fe(10) bond length is 1.56 Å. The Fe(7)-Fe(9) bond length is 1.93 Å. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one Fe(10), one Fe(3), and one Fe(9) atom. The Fe(8)-Fe(10) bond length is 1.93 Å. The Fe(8)-Fe(9) bond length is 1.56 Å. In the ninth Fe site, Fe(9) is bonded in a 4-coordinate geometry to one Fe(7), one Fe(8), one Tl(1), and one Tl(7) atom. The Fe(9)-Tl(1) bond length is 2.44 Å. The Fe(9)-Tl(7) bond length is 2.84 Å. In the tenth Fe site, Fe(10) is bonded in a 2-coordinate geometry to one Fe(6), one Fe(7), and one Fe(8) atom. There are eight inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(9), one Tl(2), and one Tl(7) atom. The Tl(1)-Tl(2) bond length is 1.56 Å. The Tl(1)-Tl(7) bond length is 2.03 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Tl(1) and one Tl(4) atom. The Tl(2)-Tl(4) bond length is 0.55 Å. In the third Tl site, Tl(3) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(6), and one Tl(8) atom. The Tl(3)-Tl(8) bond length is 1.68 Å. In the fourth Tl site, Tl(4) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(3), one Tl(2), and one Tl(7) atom. The Tl(4)-Tl(7) bond length is 1.58 Å. In the fifth Tl site, Tl(5) is bonded in a distorted L-shaped geometry to one Fe(2) and one Tl(6) atom. The Tl(5)-Tl(6) bond length is 1.61 Å. In the sixth Tl site, Tl(6) is bonded in a distorted square co-planar geometry to one Fe(4), one Fe(5), one Tl(5), and one Tl(8) atom. The Tl(6)-Tl(8) bond length is 1.73 Å. In the seventh Tl site, Tl(7) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(3), one Fe(4), one Fe(9), one Tl(1), and one Tl(4) atom. In the eighth Tl site, Tl(8) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(6), one Tl(3), and one Tl(6) atom.