data_NbTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Mo
_chemical_formula_sum   'Nb1 Tl2 Mo1'
_cell_volume   80.86
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.71  0.0  0.43  1.0
  Tl  Tl3  1  0.71  0.0  0.14  1.0
  Mo  Mo0  1  0.0  0.0  0.79  1.0

data_NbTl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Mo
_chemical_formula_sum   'Nb1 Tl2 Mo1'
_cell_volume   80.86
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.71  0.0  0.14  1.0
  Tl  Tl2  1  0.71  0.0  0.43  1.0
  Mo  Mo3  1  0.0  0.0  0.79  1.0

Nb Tl Tl Mo
NbMoTl2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Tl(2) atom. The Nb(1)-Mo(1) bond length is 2.04 Å. The Nb(1)-Tl(2) bond length is 1.60 Å. Mo(1) is bonded in a single-bond geometry to one Nb(1) and one Tl(1) atom. The Mo(1)-Tl(1) bond length is 3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one Mo(1), one Tl(2), and six equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.79 Å. There are four shorter (3.00 Å) and two longer (3.43 Å) Tl(1)-Tl(1) bond lengths. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Tl(1) atom.