data_BaNa2Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Li
_chemical_formula_sum   'Ba1 Na2 Li1'
_cell_volume   159.46
_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  0.15  0.15  0.15  1.0
  Na  Na2  1  0.46  0.46  0.46  1.0
  Na  Na3  1  0.3  0.3  0.3  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0

data_BaNa2Li
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNa2Li
_chemical_formula_sum   'Ba3 Na6 Li3'
_cell_volume   478.39
_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  0.85  1.0
  Na  Na1  3  0.0  0.0  0.54  1.0
  Na  Na2  3  0.0  0.0  0.7  1.0
  Li  Li3  3  0.0  0.0  0.0  1.0

Ba Na Na Li
Ba Na Na Li 0 3 o o o 0 2 o o o 1 2 o o o 
Na2LiBa crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Na(2) and three equivalent Ba(1) atoms to form distorted corner-sharing NaBa3Na trigonal pyramids. The Na(1)-Na(2) bond length is 2.27 Å. All Na(1)-Ba(1) bond lengths are 3.54 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Li(1), and one Ba(1) atom. All Na(2)-Li(1) bond lengths are 3.54 Å. The Na(2)-Ba(1) bond length is 2.27 Å. Li(1) is bonded in a distorted single-bond geometry to three equivalent Na(2) and one Ba(1) atom. The Li(1)-Ba(1) bond length is 2.27 Å. Ba(1) is bonded in a distorted linear geometry to one Na(2), three equivalent Na(1), and one Li(1) atom.