data_Sc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   7.45
_cell_angle_alpha   104.14
_cell_angle_beta   104.14
_cell_angle_gamma   30.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Nb
_chemical_formula_sum   'Sc4 Nb2'
_cell_volume   130.51
_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
  Sc  Sc2  1  0.11  0.0  0.38  1.0
  Sc  Sc3  1  0.6  0.0  0.79  1.0
  Sc  Sc4  1  0.5  0.0  0.45  1.0
  Sc  Sc5  1  0.06  0.0  0.02  1.0
  Nb  Nb0  1  0.63  0.0  0.08  1.0
  Nb  Nb1  1  0.67  0.0  0.9  1.0

data_Sc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   6.01
_cell_length_c   7.45
_cell_angle_alpha   104.14
_cell_angle_beta   90.0
_cell_angle_gamma   105.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Nb
_chemical_formula_sum   'Sc4 Nb2'
_cell_volume   130.51
_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
  Sc  Sc0  1  0.0  0.4  0.21  1.0
  Sc  Sc1  1  0.0  0.5  0.55  1.0
  Sc  Sc2  1  0.0  0.89  0.62  1.0
  Sc  Sc3  1  0.0  0.94  0.98  1.0
  Nb  Nb4  1  0.0  0.33  0.1  1.0
  Nb  Nb5  1  0.0  0.37  0.92  1.0

Sc Sc Sc Sc Nb Nb
Sc2Nb crystallizes in the triclinic P1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Sc(3), one Sc(4), two equivalent Sc(1), and one Nb(1) atom. The Sc(1)-Sc(3) bond length is 2.27 Å. The Sc(1)-Sc(4) bond length is 2.61 Å. Both Sc(1)-Sc(1) bond lengths are 3.12 Å. The Sc(1)-Nb(1) bond length is 3.17 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(3) and one Nb(2) atom. The Sc(2)-Sc(3) bond length is 2.44 Å. The Sc(2)-Nb(2) bond length is 0.84 Å. In the third Sc site, Sc(3) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Nb(1) atom. The Sc(3)-Nb(1) bond length is 3.07 Å. In the fourth Sc site, Sc(4) is bonded in a distorted single-bond geometry to one Sc(1) and one Nb(2) atom. The Sc(4)-Nb(2) bond length is 2.29 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(3), and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 1.41 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(4), and one Nb(1) atom.