data_TlMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   144.22
_cell_angle_beta   129.51
_cell_angle_gamma   63.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo3
_chemical_formula_sum   'Tl1 Mo3'
_cell_volume   69.19
_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  0.57  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.29  0.45  1.0
  Mo  Mo2  1  0.65  0.0  0.13  1.0

data_TlMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.58
_cell_length_c   5.37
_cell_angle_alpha   115.25
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo3
_chemical_formula_sum   'Tl1 Mo3'
_cell_volume   69.19
_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  Tl0  1  0.43  0.43  0.43  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.53  0.87  0.53  1.0
  Mo  Mo3  1  0.55  0.85  0.85  1.0

Tl Mo Mo Mo
Mo3Tl crystallizes in the triclinic P1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to two equivalent Mo(2) and one Tl(1) atom. There is one shorter (1.45 Å) and one longer (2.23 Å) Mo(1)-Mo(2) bond length. The Mo(1)-Tl(1) bond length is 2.30 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Mo(3), two equivalent Mo(1), and one Tl(1) atom. The Mo(2)-Mo(3) bond length is 1.76 Å. The Mo(2)-Tl(1) bond length is 2.15 Å. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Tl(1) atoms. There is one shorter (1.88 Å) and one longer (2.80 Å) Mo(3)-Tl(1) bond length. Tl(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms.