data_Nb2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlIn
_chemical_formula_sum   'Nb2 Tl1 In1'
_cell_volume   80.42
_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  0.49  0.25  0.49  1.0
  Nb  Nb2  1  0.49  0.75  0.49  1.0
  Tl  Tl3  1  0.99  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_Nb2TlIn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.41
_cell_length_b   2.99
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   112.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2TlIn
_chemical_formula_sum   'Nb2 Tl1 In1'
_cell_volume   80.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.49  0.5  0.25  1.0
  Nb  Nb1  1  0.49  0.5  0.75  1.0
  Tl  Tl2  1  0.99  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.0  1.0

Nb Nb Tl In
Nb Nb Tl In 0 3 o o o 0 3 o o + 0 2 - o o 0 2 - o + 0 1 o o o 0 1 o - o 0 0 o o + 1 3 + + o 1 3 + + + 1 2 o + o 1 2 o + + 1 1 o o + 2 3 + o o 
Nb2TlIn crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent In(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.99 Å. There is one shorter (2.68 Å) and one longer (2.73 Å) Nb(1)-Nb(2) bond length. There is one shorter (2.89 Å) and one longer (2.91 Å) Nb(1)-In(1) bond length. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and two equivalent Tl(1) atoms. Both Nb(2)-Nb(2) bond lengths are 2.99 Å. There is one shorter (2.89 Å) and one longer (2.91 Å) Nb(2)-Tl(1) bond length. Tl(1) is bonded in a single-bond geometry to two equivalent Nb(2) and one In(1) atom. The Tl(1)-In(1) bond length is 0.06 Å. In(1) is bonded in a single-bond geometry to two equivalent Nb(1) and one Tl(1) atom.