data_Ba2NaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaY
_chemical_formula_sum   'Ba2 Na1 Y1'
_cell_volume   189.82
_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  0.84  0.84  0.84  1.0
  Ba  Ba1  1  0.28  0.28  0.28  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.56  0.56  0.56  1.0

data_Ba2NaY
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   15.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2NaY
_chemical_formula_sum   'Ba6 Na3 Y3'
_cell_volume   569.45
_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  0.16  1.0
  Ba  Ba1  3  0.0  0.0  0.72  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Y  Y3  3  0.0  0.0  0.44  1.0

Ba Ba Na Y
NaBa2Y is Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Ba(1), four equivalent Ba(2), and three equivalent Y(1) atoms. The Na(1)-Ba(1) bond length is 2.49 Å. There are three shorter (3.82 Å) and one longer (4.44 Å) Na(1)-Ba(2) bond length. All Na(1)-Y(1) bond lengths are 4.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent Ba(2), and four equivalent Y(1) atoms. All Ba(1)-Ba(2) bond lengths are 4.08 Å. There are three shorter (3.82 Å) and one longer (4.44 Å) Ba(1)-Y(1) bond length. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Ba(1), and four equivalent Y(1) atoms. There are three shorter (3.82 Å) and one longer (4.44 Å) Ba(2)-Y(1) bond length. Y(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Ba(1), and four equivalent Ba(2) atoms.