data_TlHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Os
_chemical_formula_sum   'Tl1 Hg2 Os1'
_cell_volume   82.64
_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  0.19  0.19  0.19  1.0
  Hg  Hg0  1  0.46  0.46  0.46  1.0
  Hg  Hg1  1  0.73  0.73  0.73  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0

data_TlHg2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlHg2Os
_chemical_formula_sum   'Tl3 Hg6 Os3'
_cell_volume   247.93
_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  3  0.0  0.0  0.81  1.0
  Hg  Hg1  3  0.0  0.0  0.27  1.0
  Hg  Hg2  3  0.0  0.0  0.54  1.0
  Os  Os3  3  0.0  0.0  0.0  1.0

Tl Hg Hg Os
Tl Hg Hg Os 0 3 o o o 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
OsHg2Tl crystallizes in the trigonal R3m space group. Os(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1), four equivalent Hg(2), and one Tl(1) atom. All Os(1)-Hg(1) bond lengths are 3.19 Å. There are three shorter (2.92 Å) and one longer (3.25 Å) Os(1)-Hg(2) bond length. The Os(1)-Tl(1) bond length is 2.23 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 11-coordinate geometry to three equivalent Os(1), four equivalent Hg(2), and four equivalent Tl(1) atoms. There are three shorter (2.92 Å) and one longer (3.25 Å) Hg(1)-Hg(2) bond length. There are three shorter (2.92 Å) and one longer (3.25 Å) Hg(1)-Tl(1) bond length. In the second Hg site, Hg(2) is bonded in a 11-coordinate geometry to four equivalent Os(1), four equivalent Hg(1), and three equivalent Tl(1) atoms. All Hg(2)-Tl(1) bond lengths are 3.19 Å. Tl(1) is bonded in a distorted single-bond geometry to one Os(1), three equivalent Hg(2), and four equivalent Hg(1) atoms.