data_Tl5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   14.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl5Fe
_chemical_formula_sum   'Tl5 Fe1'
_cell_volume   159.25
_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  0.66  0.66  0.83  1.0
  Tl  Tl2  1  0.66  0.66  0.62  1.0
  Tl  Tl3  1  0.0  0.0  0.06  1.0
  Tl  Tl4  1  0.0  0.0  0.39  1.0
  Tl  Tl5  1  0.66  0.66  0.23  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Tl5Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   14.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl5Fe
_chemical_formula_sum   'Tl10 Fe2'
_cell_volume   318.5
_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  0.06  1.0
  Tl  Tl1  2  0.0  0.0  0.39  1.0
  Tl  Tl2  2  0.16  0.5  0.23  1.0
  Tl  Tl3  2  0.16  0.5  0.62  1.0
  Tl  Tl4  2  0.16  0.5  0.83  1.0
  Fe  Fe5  2  0.0  0.0  0.0  1.0

Tl Tl Tl Tl Tl Fe
FeTl5 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a single-bond geometry to one Tl(3) and three equivalent Tl(1) atoms. The Fe(1)-Tl(3) bond length is 0.86 Å. There is one shorter (2.89 Å) and two longer (3.44 Å) Fe(1)-Tl(1) bond lengths. There are five inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to three equivalent Fe(1), one Tl(2), and four equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 3.09 Å. All Tl(1)-Tl(1) bond lengths are 3.32 Å. In the second Tl site, Tl(2) is bonded to one Tl(1), one Tl(4), and four equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing TlTl6 square pyramids. The Tl(2)-Tl(4) bond length is 3.64 Å. All Tl(2)-Tl(2) bond lengths are 3.32 Å. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one Fe(1) and three equivalent Tl(5) atoms. There is one shorter (2.90 Å) and two longer (3.45 Å) Tl(3)-Tl(5) bond lengths. In the fourth Tl site, Tl(4) is bonded in a 8-coordinate geometry to one Tl(2), three equivalent Tl(5), and four equivalent Tl(4) atoms. There is one shorter (2.90 Å) and two longer (3.45 Å) Tl(4)-Tl(5) bond lengths. All Tl(4)-Tl(4) bond lengths are 3.32 Å. In the fifth Tl site, Tl(5) is bonded in a 10-coordinate geometry to three equivalent Tl(3), three equivalent Tl(4), and four equivalent Tl(5) atoms. All Tl(5)-Tl(5) bond lengths are 3.32 Å.