data_TiTlHgBi
_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   TiTlHgBi
_chemical_formula_sum   'Ti1 Tl1 Hg1 Bi1'
_cell_volume   101.16
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.85  0.85  0.85  1.0
  Hg  Hg1  1  0.7  0.7  0.7  1.0
  Bi  Bi0  1  0.55  0.55  0.55  1.0

data_TiTlHgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTlHgBi
_chemical_formula_sum   'Ti3 Tl3 Hg3 Bi3'
_cell_volume   303.48
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.15  1.0
  Hg  Hg2  3  0.0  0.0  0.3  1.0
  Bi  Bi3  3  0.0  0.0  0.45  1.0

Ti Tl Hg Bi
Ti Tl Hg Bi 0 1 - - - 1 2 o o o 2 3 o o o 
TiHgTlBi crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Hg(1) and one Tl(1) atom to form distorted TiTlHg3 trigonal pyramids that share corners with six equivalent Ti(1)TlHg3 trigonal pyramids and edges with three equivalent Bi(1)Tl3Hg trigonal pyramids. All Ti(1)-Hg(1) bond lengths are 3.05 Å. The Ti(1)-Tl(1) bond length is 1.93 Å. Hg(1) is bonded in a 5-coordinate geometry to three equivalent Ti(1), one Tl(1), and one Bi(1) atom. The Hg(1)-Tl(1) bond length is 1.93 Å. The Hg(1)-Bi(1) bond length is 1.93 Å. Tl(1) is bonded in a 5-coordinate geometry to one Ti(1), one Hg(1), and three equivalent Bi(1) atoms. All Tl(1)-Bi(1) bond lengths are 3.05 Å. Bi(1) is bonded to one Hg(1) and three equivalent Tl(1) atoms to form distorted BiTl3Hg trigonal pyramids that share corners with six equivalent Bi(1)Tl3Hg trigonal pyramids and edges with three equivalent Ti(1)TlHg3 trigonal pyramids.