data_Tl2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl2 Fe1 Au1'
_cell_volume   90.53
_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  0.63  0.63  0.01  1.0
  Tl  Tl3  1  0.0  0.0  0.43  1.0
  Fe  Fe1  1  0.0  0.0  0.08  1.0
  Au  Au0  1  0.63  0.63  0.7  1.0

data_Tl2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2FeAu
_chemical_formula_sum   'Tl4 Fe2 Au2'
_cell_volume   181.07
_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  0.43  1.0
  Tl  Tl1  2  0.13  0.5  0.01  1.0
  Fe  Fe2  2  0.0  0.0  0.08  1.0
  Au  Au3  2  0.13  0.5  0.7  1.0

Tl Tl Fe Au
Tl Tl Fe Au 0 2 + + o 0 3 o o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 1 2 o o o 3 3 + o o 3 3 o + o 
FeAuTl2 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a 5-coordinate geometry to one Tl(2) and four equivalent Tl(1) atoms. The Fe(1)-Tl(2) bond length is 3.02 Å. There are a spread of Fe(1)-Tl(1) bond distances ranging from 1.79-2.98 Å. Au(1) is bonded in a 2-coordinate geometry to one Tl(1) and three equivalent Tl(2) atoms. The Au(1)-Tl(1) bond length is 2.65 Å. There is one shorter (2.82 Å) and two longer (3.29 Å) Au(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Au(1) atom. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Au(1) atoms.