data_LiScNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.63
_cell_angle_alpha   94.98
_cell_angle_beta   94.98
_cell_angle_gamma   32.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScNb2
_chemical_formula_sum   'Li1 Sc1 Nb2'
_cell_volume   76.56
_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
  Li  Li0  1  0.11  0.0  0.41  1.0
  Sc  Sc3  1  0.59  0.0  0.77  1.0
  Nb  Nb1  1  0.53  0.0  0.45  1.0
  Nb  Nb2  1  0.07  0.0  0.39  1.0

data_LiScNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.06
_cell_length_c   5.63
_cell_angle_alpha   94.98
_cell_angle_beta   90.0
_cell_angle_gamma   106.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScNb2
_chemical_formula_sum   'Li1 Sc1 Nb2'
_cell_volume   76.56
_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
  Li  Li0  1  0.0  0.89  0.59  1.0
  Sc  Sc1  1  0.0  0.41  0.23  1.0
  Nb  Nb2  1  0.0  0.47  0.55  1.0
  Nb  Nb3  1  0.0  0.93  0.61  1.0

Li Sc Nb Nb
LiScNb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiScNb2 cluster. Li(1) is bonded in a single-bond geometry to one Nb(1) and one Nb(2) atom. The Li(1)-Nb(1) bond length is 2.12 Å. The Li(1)-Nb(2) bond length is 0.24 Å. Sc(1) is bonded in a single-bond geometry to one Nb(1) atom. The Sc(1)-Nb(1) bond length is 1.81 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a water-like geometry to one Li(1) and one Sc(1) atom. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Li(1) atom.