data_NaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc
_chemical_formula_sum   'Na4 Sc4'
_cell_volume   237.79
_cell_formula_units_Z   4
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  0.42  1.0
  Na  Na1  1  0.0  0.0  0.26  1.0
  Na  Na2  1  0.66  0.54  0.26  1.0
  Na  Na3  1  0.0  0.08  0.42  1.0
  Sc  Sc4  1  0.66  0.54  0.76  1.0
  Sc  Sc5  1  0.0  0.08  0.6  1.0
  Sc  Sc6  1  0.0  0.08  0.92  1.0
  Sc  Sc7  1  0.66  0.54  0.08  1.0

data_NaSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc
_chemical_formula_sum   'Na4 Sc4'
_cell_volume   237.79
_cell_formula_units_Z   4
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  0.08  0.42  1.0
  Na  Na1  1  0.0  0.0  0.26  1.0
  Na  Na2  1  0.0  0.0  0.42  1.0
  Na  Na3  1  0.66  0.54  0.26  1.0
  Sc  Sc4  1  -0.0  0.08  0.6  1.0
  Sc  Sc5  1  -0.0  0.08  0.92  1.0
  Sc  Sc6  1  0.66  0.54  0.08  1.0
  Sc  Sc7  1  0.66  0.54  0.76  1.0

Na Na Na Na Sc Sc Sc Sc
Na Na Na Na Sc Sc Sc Sc 0 3 o o o 0 1 o o o 0 5 o o o 1 3 o o o 1 6 o o - 2 7 o o o 3 5 o o o 4 5 o o o 4 5 + + o 4 6 o o o 4 6 + + o 4 7 o o + 5 6 o o o 6 7 - - + 6 7 o o + 
NaSc crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Na(2), one Na(4), and one Sc(2) atom. The Na(1)-Na(2) bond length is 1.57 Å. The Na(1)-Na(4) bond length is 0.40 Å. The Na(1)-Sc(2) bond length is 1.77 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Sc(3), and one Sc(4) atom. The Na(2)-Na(3) bond length is 2.21 Å. The Na(2)-Na(4) bond length is 1.62 Å. The Na(2)-Sc(3) bond length is 3.31 Å. The Na(2)-Sc(4) bond length is 2.80 Å. In the third Na site, Na(3) is bonded in a single-bond geometry to one Na(2) and one Sc(4) atom. The Na(3)-Sc(4) bond length is 1.72 Å. In the fourth Na site, Na(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one Sc(2) atom. The Na(4)-Sc(2) bond length is 1.72 Å. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one Sc(4), three equivalent Sc(2), and three equivalent Sc(3) atoms. The Sc(1)-Sc(4) bond length is 3.10 Å. There are a spread of Sc(1)-Sc(2) bond distances ranging from 2.96-4.02 Å. There are a spread of Sc(1)-Sc(3) bond distances ranging from 2.94-4.01 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(4), one Sc(3), and three equivalent Sc(1) atoms. The Sc(2)-Sc(3) bond length is 3.10 Å. In the third Sc site, Sc(3) is bonded in a 8-coordinate geometry to one Na(2), one Sc(2), three equivalent Sc(1), and three equivalent Sc(4) atoms. There are a spread of Sc(3)-Sc(4) bond distances ranging from 2.96-4.02 Å. In the fourth Sc site, Sc(4) is bonded in a single-bond geometry to one Na(2), one Na(3), one Sc(1), and three equivalent Sc(3) atoms.