data_TlReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReHg
_chemical_formula_sum   'Tl1 Re1 Hg1'
_cell_volume   71.59
_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  0.65  0.65  0.65  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.3  0.3  0.3  1.0

data_TlReHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlReHg
_chemical_formula_sum   'Tl3 Re3 Hg3'
_cell_volume   214.78
_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  0.35  1.0
  Re  Re1  3  0.0  0.0  1.0  1.0
  Hg  Hg2  3  0.0  0.0  0.7  1.0

Tl Re Hg
ReHgTl crystallizes in the trigonal R3m space group. Re(1) is bonded to four equivalent Hg(1) and three equivalent Tl(1) atoms to form ReTl3Hg4 hexagonal pyramids that share corners with three equivalent Hg(1)Tl3Re4 hexagonal pyramids, corners with six equivalent Re(1)Tl3Hg4 hexagonal pyramids, edges with three equivalent Hg(1)Tl3Re4 hexagonal pyramids, and edges with six equivalent Re(1)Tl3Hg4 hexagonal pyramids. There are three shorter (2.73 Å) and one longer (3.38 Å) Re(1)-Hg(1) bond length. All Re(1)-Tl(1) bond lengths are 2.70 Å. Hg(1) is bonded to four equivalent Re(1) and three equivalent Tl(1) atoms to form distorted HgTl3Re4 hexagonal pyramids that share corners with three equivalent Re(1)Tl3Hg4 hexagonal pyramids, corners with six equivalent Hg(1)Tl3Re4 hexagonal pyramids, edges with three equivalent Re(1)Tl3Hg4 hexagonal pyramids, and edges with six equivalent Hg(1)Tl3Re4 hexagonal pyramids. All Hg(1)-Tl(1) bond lengths are 2.70 Å. Tl(1) is bonded in a hexagonal planar geometry to three equivalent Re(1) and three equivalent Hg(1) atoms.