data_BaNaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   121.36
_cell_angle_beta   121.36
_cell_angle_gamma   87.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSc2
_chemical_formula_sum   'Ba1 Na1 Sc2'
_cell_volume   134.82
_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
  Ba  Ba0  1  0.0  0.84  0.09  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.84  0.0  0.09  1.0
  Sc  Sc3  1  0.0  0.0  0.18  1.0

data_BaNaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.8
_cell_angle_alpha   119.32
_cell_angle_beta   119.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSc2
_chemical_formula_sum   'Ba1 Na1 Sc2'
_cell_volume   134.82
_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
  Ba  Ba0  1  0.25  0.09  0.25  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.09  0.25  0.25  1.0
  Sc  Sc3  1  0.18  0.18  0.18  1.0

Ba Na Sc Sc
Ba Na Sc Sc 0 3 o + o 0 1 o + o 1 2 - o o 1 3 o o o 2 3 + o o 
NaBaSc2 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaBaSc2 cluster. Na(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sc(1), and one Sc(2) atom. The Na(1)-Ba(1) bond length is 1.29 Å. The Na(1)-Sc(1) bond length is 1.29 Å. The Na(1)-Sc(2) bond length is 1.06 Å. Ba(1) is bonded in a single-bond geometry to one Na(1), one Sc(1), and one Sc(2) atom. The Ba(1)-Sc(1) bond length is 1.29 Å. The Ba(1)-Sc(2) bond length is 0.80 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to one Na(1), one Ba(1), and one Sc(2) atom. The Sc(1)-Sc(2) bond length is 0.80 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Na(1), one Ba(1), and one Sc(1) atom.