data_Tl2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoCl
_chemical_formula_sum   'Tl2 Mo1 Cl1'
_cell_volume   108.45
_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  0.89  0.89  0.89  1.0
  Tl  Tl3  1  0.68  0.68  0.68  1.0
  Mo  Mo1  1  0.79  0.79  0.79  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tl2MoCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2MoCl
_chemical_formula_sum   'Tl6 Mo3 Cl3'
_cell_volume   325.36
_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  0.11  1.0
  Tl  Tl1  3  0.0  0.0  0.32  1.0
  Mo  Mo2  3  0.0  0.0  0.21  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Tl Tl Mo Cl
Tl Tl Mo Cl 0 2 o o o 0 3 + + + 1 2 o o o 
MoTl2Cl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three MoTl2Cl clusters. Mo(1) is bonded in a linear geometry to one Tl(1) and one Tl(2) atom. The Mo(1)-Tl(1) bond length is 1.41 Å. The Mo(1)-Tl(2) bond length is 1.41 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a linear geometry to one Mo(1) and one Cl(1) atom. The Tl(1)-Cl(1) bond length is 1.41 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Mo(1) atom. Cl(1) is bonded in a single-bond geometry to one Tl(1) atom.