data_Ba2NaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaSc
_chemical_formula_sum   'Ba2 Na1 Sc1'
_cell_volume   171.67
_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  0.21  0.21  0.21  1.0
  Ba  Ba1  1  0.62  0.62  0.62  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.41  0.41  0.41  1.0

data_Ba2NaSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2NaSc
_chemical_formula_sum   'Ba6 Na3 Sc3'
_cell_volume   515.02
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.38  1.0
  Ba  Ba1  3  0.0  0.0  0.79  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Sc  Sc3  3  0.0  0.0  0.59  1.0

Ba Ba Na Sc
Ba Ba Na Sc 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
NaBa2Sc is Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to three equivalent Ba(2), four equivalent Ba(1), and three equivalent Sc(1) atoms. All Na(1)-Ba(2) bond lengths are 3.68 Å. There is one shorter (3.14 Å) and three longer (4.10 Å) Na(1)-Ba(1) bond lengths. All Na(1)-Sc(1) bond lengths are 3.79 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to four equivalent Na(1) and one Sc(1) atom. The Ba(1)-Sc(1) bond length is 3.14 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Sc(1) atom. The Ba(2)-Sc(1) bond length is 3.14 Å. Sc(1) is bonded in a distorted linear geometry to three equivalent Na(1), one Ba(1), and one Ba(2) atom.