data_NbTl2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Pb
_chemical_formula_sum   'Nb1 Tl2 Pb1'
_cell_volume   98.72
_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  Tl2  1  0.65  0.68  0.62  1.0
  Tl  Tl3  1  0.65  0.32  0.62  1.0
  Pb  Pb1  1  0.29  0.0  0.0  1.0

data_NbTl2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   109.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Pb
_chemical_formula_sum   'Nb1 Tl2 Pb1'
_cell_volume   98.72
_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  0.62  0.65  0.32  1.0
  Tl  Tl2  1  0.62  0.65  0.68  1.0
  Pb  Pb3  1  -0.0  0.29  0.0  1.0

Nb Tl Tl Pb
Nb Tl Tl Pb 0 3 o o o 0 1 - - - 1 2 o o o 2 3 o o + 
NbTl2Pb crystallizes in the triclinic P1 space group. Nb(1) is bonded in a single-bond geometry to two equivalent Tl(1) and one Pb(1) atom. There is one shorter (2.53 Å) and one longer (2.98 Å) Nb(1)-Tl(1) bond length. The Nb(1)-Pb(1) bond length is 1.66 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one Tl(2), and one Pb(1) atom. The Tl(1)-Tl(2) bond length is 2.10 Å. The Tl(1)-Pb(1) bond length is 3.34 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent Pb(1) atoms. There is one shorter (2.53 Å) and one longer (2.98 Å) Tl(2)-Pb(1) bond length. Pb(1) is bonded in a 1-coordinate geometry to one Nb(1), one Tl(1), and two equivalent Tl(2) atoms.