data_MnTlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   144.93
_cell_angle_beta   130.74
_cell_angle_gamma   61.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlMo2
_chemical_formula_sum   'Mn1 Tl1 Mo2'
_cell_volume   64.08
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.54  1.0
  Mo  Mo1  1  0.0  0.21  0.44  1.0
  Mo  Mo2  1  0.6  0.0  0.1  1.0

data_MnTlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.42
_cell_length_c   5.3
_cell_angle_alpha   114.63
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlMo2
_chemical_formula_sum   'Mn1 Tl1 Mo2'
_cell_volume   64.08
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.46  0.46  0.46  1.0
  Mo  Mo2  1  0.49  0.9  0.49  1.0
  Mo  Mo3  1  0.56  0.77  0.77  1.0

Mn Tl Mo Mo
Mn Tl Mo Mo 0 2 o o o 1 2 o o o 1 3 - o o 2 3 - o o 
Mo2MnTl crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mn(1), and one Tl(1) atom. The Mo(1)-Mo(2) bond length is 1.73 Å. There is one shorter (1.56 Å) and one longer (2.46 Å) Mo(1)-Mn(1) bond length. The Mo(1)-Tl(1) bond length is 1.59 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mn(1), and two equivalent Tl(1) atoms. The Mo(2)-Mn(1) bond length is 2.83 Å. There is one shorter (1.87 Å) and one longer (2.56 Å) Mo(2)-Tl(1) bond length. Mn(1) is bonded in a 1-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Tl(1) atom. The Mn(1)-Tl(1) bond length is 2.42 Å. Tl(1) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Mn(1) atom.