data_MnTlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlMo2
_chemical_formula_sum   'Mn1 Tl1 Mo2'
_cell_volume   65.18
_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  0.96  1.0
  Mo  Mo1  1  0.44  0.44  0.6  1.0
  Mo  Mo2  1  0.44  0.44  0.31  1.0

data_MnTlMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnTlMo2
_chemical_formula_sum   'Mn2 Tl2 Mo4'
_cell_volume   130.36
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.96  1.0
  Mo  Mo2  2  0.44  0.0  0.31  1.0
  Mo  Mo3  2  0.44  0.0  0.6  1.0

Mn Tl Mo Mo
Mn Tl Mo Mo 0 1 o o - 0 3 o o o 2 3 o o o 3 3 + o o 3 3 o + o 
Mo2MnTl crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), four equivalent Mo(1), and four equivalent Tl(1) atoms. The Mo(1)-Mo(2) bond length is 2.22 Å. All Mo(1)-Mo(1) bond lengths are 2.87 Å. There are a spread of Mo(1)-Tl(1) bond distances ranging from 3.35-3.65 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one Mo(1), four equivalent Mo(2), and four equivalent Mn(1) atoms. All Mo(2)-Mo(2) bond lengths are 2.87 Å. There are a spread of Mo(2)-Mn(1) bond distances ranging from 3.05-3.38 Å. Mn(1) is bonded in a single-bond geometry to four equivalent Mo(2) and one Tl(1) atom. The Mn(1)-Tl(1) bond length is 0.36 Å. Tl(1) is bonded in a single-bond geometry to four equivalent Mo(1) and one Mn(1) atom.