data_BaNaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSc2
_chemical_formula_sum   'Ba1 Na1 Sc2'
_cell_volume   130.8
_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  0.0  0.03  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.9  0.0  0.9  1.0
  Sc  Sc3  1  0.9  0.0  0.15  1.0

data_BaNaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSc2
_chemical_formula_sum   'Ba1 Na1 Sc2'
_cell_volume   130.8
_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  0.0  0.03  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.9  0.0  0.15  1.0
  Sc  Sc3  1  0.9  0.0  0.9  1.0

Ba Na Sc Sc
NaBaSc2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaBaSc2 cluster. Na(1) is bonded in a linear geometry to one Ba(1) and one Sc(1) atom. The Na(1)-Ba(1) bond length is 0.34 Å. The Na(1)-Sc(1) bond length is 1.22 Å. Ba(1) is bonded in a linear geometry to one Na(1) and one Sc(2) atom. The Ba(1)-Sc(2) bond length is 1.55 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Na(1) atom. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Ba(1) atom.