data_NbIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   8.33
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2
_chemical_formula_sum   'Nb2 In4'
_cell_volume   165.05
_cell_formula_units_Z   2
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  Nb4  1  0.0  0.0  0.0  1.0
  Nb  Nb5  1  0.46  0.16  0.43  1.0
  In  In0  1  0.62  0.98  0.0  1.0
  In  In1  1  0.29  0.35  0.0  1.0
  In  In2  1  0.08  0.51  0.43  1.0
  In  In3  1  0.83  0.82  0.43  1.0

data_NbIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   6.91
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIn2
_chemical_formula_sum   'Nb2 In4'
_cell_volume   165.05
_cell_formula_units_Z   2
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
  Nb  Nb1  1  0.43  0.46  0.16  1.0
  In  In2  1  0.0  0.62  0.98  1.0
  In  In3  1  0.0  0.29  0.35  1.0
  In  In4  1  0.43  0.08  0.51  1.0
  In  In5  1  0.43  0.83  0.82  1.0

Nb Nb In In In In
Nb Nb In In In In 0 5 - - - 0 5 - - o 0 2 - - o 0 0 o o + 1 3 o o o 1 3 o o + 1 2 o - o 1 2 o - + 2 5 o o - 2 5 o o o 2 2 o o + 3 4 o o - 3 4 o o o 4 4 o o + 5 5 o o + 
NbIn2 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 one In(1), one In(2), and two equivalent In(4) atoms. The Nb(1)-In(1) bond length is 2.60 Å. The Nb(1)-In(2) bond length is 3.53 Å. There is one shorter (2.29 Å) and one longer (2.52 Å) Nb(1)-In(4) bond length. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent In(1) and two equivalent In(2) atoms. There is one shorter (2.29 Å) and one longer (2.52 Å) Nb(2)-In(1) bond length. There is one shorter (2.29 Å) and one longer (2.52 Å) Nb(2)-In(2) bond length. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent In(1), and two equivalent In(4) atoms. Both In(1)-In(1) bond lengths are 2.87 Å. There is one shorter (2.35 Å) and one longer (2.57 Å) In(1)-In(4) bond length. In the second In site, In(2) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent In(2), and two equivalent In(3) atoms. Both In(2)-In(2) bond lengths are 2.87 Å. There is one shorter (2.35 Å) and one longer (2.57 Å) In(2)-In(3) bond length. In the third In site, In(3) is bonded in a 5-coordinate geometry to one In(4), two equivalent In(2), and two equivalent In(3) atoms. The In(3)-In(4) bond length is 3.05 Å. Both In(3)-In(3) bond lengths are 2.87 Å. In the fourth In site, In(4) is bonded in a 7-coordinate geometry to two equivalent Nb(1), one In(3), two equivalent In(1), and two equivalent In(4) atoms. Both In(4)-In(4) bond lengths are 2.87 Å.