data_Na2ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScAl
_chemical_formula_sum   'Na2 Sc1 Al1'
_cell_volume   103.12
_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  Na1  1  0.52  0.78  0.53  1.0
  Na  Na2  1  0.52  0.22  0.53  1.0
  Sc  Sc3  1  0.04  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Na2ScAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   6.07
_cell_length_c   6.34
_cell_angle_alpha   118.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScAl
_chemical_formula_sum   'Na2 Sc1 Al1'
_cell_volume   103.12
_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  0.53  0.22  0.74  1.0
  Na  Na1  1  0.53  0.78  0.3  1.0
  Sc  Sc2  1  0.0  0.0  0.04  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Na Na Sc Al
Na Na Sc Al 0 1 o + o 0 3 + + o 0 3 + + + 0 2 + + o 0 2 + + + 0 0 o o + 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o o + 1 1 o o + 2 3 o o o 
Na2ScAl crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Al(1) atoms. Both Na(1)-Na(1) bond lengths are 3.05 Å. There is one shorter (2.79 Å) and one longer (3.55 Å) Na(1)-Na(2) bond length. There is one shorter (2.96 Å) and one longer (3.04 Å) Na(1)-Al(1) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Sc(1) atoms. Both Na(2)-Na(2) bond lengths are 3.05 Å. There is one shorter (2.96 Å) and one longer (3.04 Å) Na(2)-Sc(1) bond length. Sc(1) is bonded in a single-bond geometry to two equivalent Na(2) and one Al(1) atom. The Sc(1)-Al(1) bond length is 0.23 Å. Al(1) is bonded in a single-bond geometry to two equivalent Na(1) and one Sc(1) atom.