data_MnTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Hg
_chemical_formula_sum   'Mn1 Tl2 Hg1'
_cell_volume   101.28
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.85  0.85  0.85  1.0
  Tl  Tl3  1  0.7  0.7  0.7  1.0
  Hg  Hg0  1  0.55  0.55  0.55  1.0

data_MnTl2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTl2Hg
_chemical_formula_sum   'Mn3 Tl6 Hg3'
_cell_volume   303.85
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.15  1.0
  Tl  Tl2  3  0.0  0.0  0.3  1.0
  Hg  Hg3  3  0.0  0.0  0.45  1.0

Mn Tl Tl Hg
Mn Tl Tl Hg 0 1 - - - 1 2 o o o 2 3 o o o 
MnHgTl2 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Mn(1)-Tl(1) bond length is 1.92 Å. Hg(1) is bonded in a distorted single-bond geometry to one Tl(2) and three equivalent Tl(1) atoms. The Hg(1)-Tl(2) bond length is 1.92 Å. All Hg(1)-Tl(1) bond lengths are 3.05 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Mn(1), three equivalent Hg(1), and one Tl(2) atom to form distorted corner-sharing TlMnTlHg3 trigonal bipyramids. The Tl(1)-Tl(2) bond length is 1.92 Å. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Hg(1) and one Tl(1) atom.