data_NaSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc3
_chemical_formula_sum   'Na1 Sc3'
_cell_volume   106.45
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.64  0.64  0.16  1.0
  Sc  Sc2  1  0.0  0.0  0.97  1.0
  Sc  Sc3  1  0.64  0.64  0.78  1.0

data_NaSc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSc3
_chemical_formula_sum   'Na2 Sc6'
_cell_volume   212.9
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.97  1.0
  Sc  Sc2  2  0.14  0.5  0.16  1.0
  Sc  Sc3  2  0.14  0.5  0.78  1.0

Na Sc Sc Sc
NaSc3 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaSc3 clusters. Na(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(2) atom. The Na(1)-Sc(1) bond length is 2.30 Å. The Na(1)-Sc(2) bond length is 0.31 Å. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Na(1) atom. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Na(1) and one Sc(3) atom. The Sc(2)-Sc(3) bond length is 2.52 Å. In the third Sc site, Sc(3) is bonded in a 1-coordinate geometry to one Sc(2) atom.