data_Na2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   9.74
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Sc
_chemical_formula_sum   'Na4 Sc2'
_cell_volume   175.03
_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
  Na  Na0  1  0.07  0.47  0.0  1.0
  Na  Na1  1  0.61  0.27  0.0  1.0
  Na  Na2  1  0.91  0.14  0.58  1.0
  Na  Na3  1  0.77  0.6  0.58  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.84  0.87  0.58  1.0

data_Na2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.68
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Sc
_chemical_formula_sum   'Na4 Sc2'
_cell_volume   175.03
_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
  Na  Na0  1  -0.0  0.07  0.47  1.0
  Na  Na1  1  -0.0  0.61  0.27  1.0
  Na  Na2  1  0.58  0.77  0.6  1.0
  Na  Na3  1  0.58  0.91  0.14  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.58  0.84  0.87  1.0

Na Na Na Na Sc Sc
Na Na Na Na Sc Sc 0 1 - o o 0 3 - o - 0 3 - o o 0 0 o o + 1 2 o o - 1 2 o o o 1 1 o o + 2 4 + o o 2 4 + o + 3 3 o o + 3 5 o o o 4 5 - - - 4 5 - - o 
Na2Sc crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and two equivalent Na(4) atoms. Both Na(1)-Na(1) bond lengths are 3.17 Å. There is one shorter (3.25 Å) and one longer (3.57 Å) Na(1)-Na(2) bond length. There is one shorter (3.55 Å) and one longer (3.78 Å) Na(1)-Na(3) bond length. There is one shorter (2.52 Å) and one longer (2.83 Å) Na(1)-Na(4) bond length. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one Na(3) and two equivalent Na(1) atoms. The Na(2)-Na(3) bond length is 2.52 Å. In the third Na site, Na(3) is bonded in a distorted L-shaped geometry to one Na(2), two equivalent Na(1), one Sc(2), and two equivalent Sc(1) atoms. The Na(3)-Sc(2) bond length is 2.68 Å. There is one shorter (1.97 Å) and one longer (2.35 Å) Na(3)-Sc(1) bond length. In the fourth Na site, Na(4) is bonded in a 1-coordinate geometry to two equivalent Na(1) and one Sc(2) atom. The Na(4)-Sc(2) bond length is 2.68 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to two equivalent Na(3) and two equivalent Sc(2) atoms. There is one shorter (2.05 Å) and one longer (2.43 Å) Sc(1)-Sc(2) bond length. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), and two equivalent Sc(1) atoms.