data_TlTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeMo2
_chemical_formula_sum   'Tl1 Te1 Mo2'
_cell_volume   76.12
_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  0.0  0.0  0.46  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.66  0.66  0.38  1.0
  Mo  Mo1  1  0.66  0.66  0.53  1.0

data_TlTeMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlTeMo2
_chemical_formula_sum   'Tl2 Te2 Mo4'
_cell_volume   152.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Tl0  2  0.0  0.0  0.46  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.16  0.5  0.38  1.0
  Mo  Mo3  2  0.16  0.5  0.53  1.0

Tl Te Mo Mo
Tl Te Mo Mo 0 2 - - o 0 3 - - o 0 1 o o + 0 1 o o o 1 3 - - - 1 2 - - o 1 2 - o o 1 2 o - o 1 1 + o o 1 1 o + o 2 3 o o o 
Mo2TlTe crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), one Tl(1), and three equivalent Te(1) atoms. The Mo(1)-Mo(2) bond length is 1.06 Å. The Mo(1)-Tl(1) bond length is 1.68 Å. There is one shorter (3.07 Å) and two longer (3.59 Å) Mo(1)-Te(1) bond lengths. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Mo(1), one Tl(1), and one Te(1) atom. The Mo(2)-Tl(1) bond length is 1.68 Å. The Mo(2)-Te(1) bond length is 3.61 Å. Tl(1) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Te(1) atom. The Tl(1)-Te(1) bond length is 3.15 Å. Te(1) is bonded in a 9-coordinate geometry to one Mo(2), three equivalent Mo(1), one Tl(1), and four equivalent Te(1) atoms. All Te(1)-Te(1) bond lengths are 3.32 Å.