data_Nb2TlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.85
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlSb
_chemical_formula_sum   'Nb2 Tl1 Sb1'
_cell_volume   85.56
_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  0.85  0.0  0.04  1.0
  Nb  Nb1  1  0.14  0.43  0.43  1.0
  Tl  Tl3  1  0.49  0.43  0.39  1.0
  Sb  Sb2  1  0.05  0.0  0.54  1.0

data_Nb2TlSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.85
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlSb
_chemical_formula_sum   'Nb2 Tl1 Sb1'
_cell_volume   85.56
_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  0.14  0.43  0.43  1.0
  Nb  Nb1  1  0.85  0.0  0.04  1.0
  Tl  Tl2  1  0.49  0.43  0.39  1.0
  Sb  Sb3  1  0.05  0.0  0.54  1.0

Nb Nb Tl Sb
Nb2TlSb crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. There are a spread of Nb(1)-Sb(1) bond distances ranging from 2.84-3.27 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Sb(1) atoms. There is one shorter (1.20 Å) and one longer (1.99 Å) Nb(2)-Tl(1) bond length. There is one shorter (2.21 Å) and one longer (2.89 Å) Nb(2)-Sb(1) bond length. Tl(1) is bonded in a 1-coordinate geometry to two equivalent Nb(2) atoms. Sb(1) is bonded in a 1-coordinate geometry to two equivalent Nb(2) and three equivalent Nb(1) atoms.