data_TlNiHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiHgBi
_chemical_formula_sum   'Tl1 Ni1 Hg1 Bi1'
_cell_volume   95.38
_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  0.44  0.44  0.44  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.81  0.81  0.81  1.0
  Bi  Bi0  1  0.63  0.63  0.63  1.0

data_TlNiHgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiHgBi
_chemical_formula_sum   'Tl3 Ni3 Hg3 Bi3'
_cell_volume   286.15
_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  0.56  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.19  1.0
  Bi  Bi3  3  0.0  0.0  0.37  1.0

Tl Ni Hg Bi
Tl Ni Hg Bi 0 2 - o o 0 2 o - o 0 2 o o - 0 3 o o o 1 2 - - - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 
NiHgTlBi crystallizes in the trigonal R3m space group. Ni(1) is bonded in a 7-coordinate geometry to one Hg(1), three equivalent Tl(1), and three equivalent Bi(1) atoms. The Ni(1)-Hg(1) bond length is 2.35 Å. All Ni(1)-Tl(1) bond lengths are 3.25 Å. All Ni(1)-Bi(1) bond lengths are 3.00 Å. Hg(1) is bonded to one Ni(1), three equivalent Tl(1), and one Bi(1) atom to form distorted corner-sharing HgTl3NiBi trigonal bipyramids. All Hg(1)-Tl(1) bond lengths are 3.00 Å. The Hg(1)-Bi(1) bond length is 2.35 Å. Tl(1) is bonded in a 1-coordinate geometry to three equivalent Ni(1), three equivalent Hg(1), and one Bi(1) atom. The Tl(1)-Bi(1) bond length is 2.35 Å. Bi(1) is bonded in a 2-coordinate geometry to three equivalent Ni(1), one Hg(1), and one Tl(1) atom.