data_Sc3Nb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.48
_cell_length_b   12.48
_cell_length_c   12.48
_cell_angle_alpha   164.12
_cell_angle_beta   164.12
_cell_angle_gamma   22.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Nb4
_chemical_formula_sum   'Sc3 Nb4'
_cell_volume   145.35
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.0  0.26  1.0
  Sc  Sc6  1  0.0  0.0  0.22  1.0
  Nb  Nb0  1  0.0  0.0  0.18  1.0
  Nb  Nb1  1  0.0  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.0  0.14  1.0
  Nb  Nb3  1  0.0  0.0  0.29  1.0

data_Sc3Nb4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   101.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc3Nb4
_chemical_formula_sum   'Sc6 Nb8'
_cell_volume   290.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.22  0.0  0.22  1.0
  Sc  Sc2  2  0.26  0.0  0.26  1.0
  Nb  Nb3  2  0.14  0.0  0.14  1.0
  Nb  Nb4  2  0.18  0.0  0.18  1.0
  Nb  Nb5  2  0.29  0.0  0.29  1.0
  Nb  Nb6  2  0.33  0.0  0.33  1.0

Sc Sc Sc Nb Nb Nb Nb
Sc3Nb4 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc3Nb4 clusters. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Nb(3) atom. The Sc(1)-Nb(3) bond length is 1.74 Å. In the second Sc site, Sc(2) is bonded in a linear geometry to one Sc(3) and one Nb(4) atom. The Sc(2)-Sc(3) bond length is 0.48 Å. The Sc(2)-Nb(4) bond length is 0.40 Å. In the third Sc site, Sc(3) is bonded in a linear geometry to one Sc(2) and one Nb(1) atom. The Sc(3)-Nb(1) bond length is 0.40 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted linear geometry to one Sc(3) and one Nb(3) atom. The Nb(1)-Nb(3) bond length is 0.56 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Nb(4) atom. The Nb(2)-Nb(4) bond length is 0.56 Å. In the third Nb site, Nb(3) is bonded in a linear geometry to one Sc(1) and one Nb(1) atom. In the fourth Nb site, Nb(4) is bonded in a distorted linear geometry to one Sc(2) and one Nb(2) atom.