data_Tl4FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4FeHg
_chemical_formula_sum   'Tl4 Fe1 Hg1'
_cell_volume   172.62
_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  0.31  0.31  0.53  1.0
  Tl  Tl3  1  0.31  0.53  0.31  1.0
  Tl  Tl4  1  0.53  0.31  0.31  1.0
  Tl  Tl5  1  0.53  0.53  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.21  0.21  0.21  1.0

data_Tl4FeHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4FeHg
_chemical_formula_sum   'Tl12 Fe3 Hg3'
_cell_volume   517.87
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.15  0.62  1.0
  Tl  Tl1  3  0.0  0.0  0.47  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.79  1.0

Tl Tl Tl Tl Fe Hg
Tl Tl Tl Tl Fe Hg 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 4 5 o o o 
FeHgTl4 crystallizes in the trigonal R3m space group. Fe(1) is bonded in a distorted tetrahedral geometry to one Hg(1) and three equivalent Tl(1) atoms. The Fe(1)-Hg(1) bond length is 3.21 Å. All Fe(1)-Tl(1) bond lengths are 2.92 Å. Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Tl(1) atoms. All Hg(1)-Tl(1) bond lengths are 2.77 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Fe(1), one Hg(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.36 Å. Both Tl(1)-Tl(1) bond lengths are 1.36 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms.