data_TlFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Hg
_chemical_formula_sum   'Tl1 Fe2 Hg1'
_cell_volume   73.2
_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  0.58  0.58  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.88  1.0
  Fe  Fe1  1  0.58  0.58  0.85  1.0
  Hg  Hg2  1  0.0  0.0  0.04  1.0

data_TlFe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2Hg
_chemical_formula_sum   'Tl2 Fe4 Hg2'
_cell_volume   146.4
_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  0.08  0.5  0.52  1.0
  Fe  Fe1  2  0.0  0.0  0.88  1.0
  Fe  Fe2  2  0.08  0.5  0.85  1.0
  Hg  Hg3  2  0.0  0.0  0.04  1.0

Tl Fe Fe Hg
Tl Fe Fe Hg 0 0 + o o 0 0 o + o 0 1 + + o 0 2 o o o 1 3 o o + 1 2 o - o 1 2 - o o 1 2 - - o 2 3 + + + 
Fe2HgTl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Fe2HgTl clusters. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) and one Hg(1) atom. The Fe(1)-Fe(2) bond length is 1.89 Å. The Fe(1)-Hg(1) bond length is 1.16 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(1) and one Tl(1) atom. The Fe(2)-Tl(1) bond length is 2.44 Å. Hg(1) is bonded in a single-bond geometry to one Fe(1) atom. Tl(1) is bonded in a single-bond geometry to one Fe(2) atom.