data_Na2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlHg
_chemical_formula_sum   'Na2 Tl1 Hg1'
_cell_volume   108.58
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.89  0.89  0.89  1.0
  Tl  Tl2  1  0.68  0.68  0.68  1.0
  Hg  Hg3  1  0.79  0.79  0.79  1.0

data_Na2TlHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2TlHg
_chemical_formula_sum   'Na6 Tl3 Hg3'
_cell_volume   325.74
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.11  1.0
  Tl  Tl2  3  0.0  0.0  0.32  1.0
  Hg  Hg3  3  0.0  0.0  0.21  1.0

Na Na Tl Hg
Na2HgTl crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one Na(2), three equivalent Hg(1), and three equivalent Tl(1) atoms. The Na(1)-Na(2) bond length is 1.40 Å. All Na(1)-Hg(1) bond lengths are 3.47 Å. All Na(1)-Tl(1) bond lengths are 3.10 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Na(1) and one Hg(1) atom. The Na(2)-Hg(1) bond length is 1.40 Å. Hg(1) is bonded in a linear geometry to one Na(2), three equivalent Na(1), and one Tl(1) atom. The Hg(1)-Tl(1) bond length is 1.40 Å. Tl(1) is bonded in a single-bond geometry to three equivalent Na(1) and one Hg(1) atom.