data_TlHgBiMo
_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   TlHgBiMo
_chemical_formula_sum   'Tl1 Hg1 Bi1 Mo1'
_cell_volume   100.95
_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  0.85  0.85  0.85  1.0
  Hg  Hg1  1  0.7  0.7  0.7  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TlHgBiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlHgBiMo
_chemical_formula_sum   'Tl3 Hg3 Bi3 Mo3'
_cell_volume   302.84
_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  0.15  1.0
  Hg  Hg1  3  0.0  0.0  0.3  1.0
  Bi  Bi2  3  0.0  0.0  0.46  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tl Hg Bi Mo
Tl Hg Bi Mo 0 1 o o o 0 3 + + + 1 2 o o o 
MoHgTlBi crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to three equivalent Hg(1) and one Tl(1) atom. All Mo(1)-Hg(1) bond lengths are 3.04 Å. The Mo(1)-Tl(1) bond length is 1.95 Å. Hg(1) is bonded in a 5-coordinate geometry to three equivalent Mo(1), one Tl(1), and one Bi(1) atom. The Hg(1)-Tl(1) bond length is 1.95 Å. The Hg(1)-Bi(1) bond length is 1.95 Å. Tl(1) is bonded in a distorted linear geometry to one Mo(1), one Hg(1), and three equivalent Bi(1) atoms. All Tl(1)-Bi(1) bond lengths are 3.04 Å. Bi(1) is bonded to one Hg(1) and three equivalent Tl(1) atoms to form distorted corner-sharing BiTl3Hg trigonal pyramids.