data_Tl2SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SbMo
_chemical_formula_sum   'Tl2 Sb1 Mo1'
_cell_volume   100.1
_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  0.69  0.69  0.69  1.0
  Tl  Tl3  1  0.53  0.53  0.53  1.0
  Sb  Sb1  1  0.84  0.84  0.84  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Tl2SbMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2SbMo
_chemical_formula_sum   'Tl6 Sb3 Mo3'
_cell_volume   300.31
_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  0.31  1.0
  Tl  Tl1  3  0.0  0.0  0.47  1.0
  Sb  Sb2  3  0.0  0.0  0.16  1.0
  Mo  Mo3  3  0.0  0.0  -0.0  1.0

Tl Tl Sb Mo
MoTl2Sb crystallizes in the trigonal R3m space group. Mo(1) is bonded to three equivalent Tl(1) and one Sb(1) atom to form distorted MoTl3Sb trigonal pyramids that share corners with three equivalent Sb(1)Tl4Mo trigonal bipyramids, corners with six equivalent Mo(1)Tl3Sb trigonal pyramids, and edges with three equivalent Tl(2)TlSb3 trigonal pyramids. All Mo(1)-Tl(1) bond lengths are 3.02 Å. The Mo(1)-Sb(1) bond length is 2.01 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1), one Tl(2), and one Sb(1) atom. The Tl(1)-Tl(2) bond length is 2.01 Å. The Tl(1)-Sb(1) bond length is 2.01 Å. In the second Tl site, Tl(2) is bonded to one Tl(1) and three equivalent Sb(1) atoms to form TlTlSb3 trigonal pyramids that share  a cornercorner with one Sb(1)Tl4Mo trigonal bipyramid, corners with six equivalent Tl(2)TlSb3 trigonal pyramids, and edges with three equivalent Mo(1)Tl3Sb trigonal pyramids. All Tl(2)-Sb(1) bond lengths are 3.02 Å. Sb(1) is bonded to one Mo(1), one Tl(1), and three equivalent Tl(2) atoms to form distorted SbTl4Mo trigonal bipyramids that share corners with six equivalent Sb(1)Tl4Mo trigonal bipyramids,  a cornercorner with one Tl(2)TlSb3 trigonal pyramid, and corners with three equivalent Mo(1)Tl3Sb trigonal pyramids.