data_Tl2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgMo
_chemical_formula_sum   'Tl2 Hg1 Mo1'
_cell_volume   98.06
_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  0.83  0.83  0.83  1.0
  Tl  Tl3  1  0.66  0.66  0.66  1.0
  Hg  Hg0  1  0.49  0.49  0.49  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_Tl2HgMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2HgMo
_chemical_formula_sum   'Tl6 Hg3 Mo3'
_cell_volume   294.19
_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  0.17  1.0
  Tl  Tl1  3  0.0  0.0  0.34  1.0
  Hg  Hg2  3  0.0  0.0  0.51  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Tl Tl Hg Mo
Tl Tl Hg Mo 0 1 o o o 0 3 + + + 1 2 o o o 
MoHgTl2 crystallizes in the trigonal R3m space group. Mo(1) is bonded to one Tl(1) and three equivalent Tl(2) atoms to form distorted MoTl4 trigonal pyramids that share  a cornercorner with one Tl(2)TlHgMo3 trigonal bipyramid, corners with three equivalent Tl(1)TlHg3Mo trigonal bipyramids, corners with six equivalent Mo(1)Tl4 trigonal pyramids, and edges with three equivalent Hg(1)Tl4 trigonal pyramids. The Mo(1)-Tl(1) bond length is 2.15 Å. All Mo(1)-Tl(2) bond lengths are 2.99 Å. Hg(1) is bonded to one Tl(2) and three equivalent Tl(1) atoms to form distorted HgTl4 trigonal pyramids that share  a cornercorner with one Tl(1)TlHg3Mo trigonal bipyramid, corners with three equivalent Tl(2)TlHgMo3 trigonal bipyramids, corners with six equivalent Hg(1)Tl4 trigonal pyramids, and edges with three equivalent Mo(1)Tl4 trigonal pyramids. The Hg(1)-Tl(2) bond length is 2.15 Å. All Hg(1)-Tl(1) bond lengths are 2.99 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Mo(1), three equivalent Hg(1), and one Tl(2) atom to form distorted TlTlHg3Mo trigonal bipyramids that share corners with six equivalent Tl(1)TlHg3Mo trigonal bipyramids,  a cornercorner with one Hg(1)Tl4 trigonal pyramid, corners with three equivalent Mo(1)Tl4 trigonal pyramids, and edges with three equivalent Tl(2)TlHgMo3 trigonal bipyramids. The Tl(1)-Tl(2) bond length is 2.15 Å. In the second Tl site, Tl(2) is bonded to three equivalent Mo(1), one Hg(1), and one Tl(1) atom to form TlTlHgMo3 trigonal bipyramids that share corners with six equivalent Tl(2)TlHgMo3 trigonal bipyramids,  a cornercorner with one Mo(1)Tl4 trigonal pyramid, corners with three equivalent Hg(1)Tl4 trigonal pyramids, and edges with three equivalent Tl(1)TlHg3Mo trigonal bipyramids.