data_BaNa2Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.3
_cell_angle_alpha   111.57
_cell_angle_beta   111.57
_cell_angle_gamma   39.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Li
_chemical_formula_sum   'Ba1 Na2 Li1'
_cell_volume   159.35
_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  0.06  0.0  0.99  1.0
  Na  Na2  1  0.8  0.0  0.79  1.0
  Na  Na3  1  0.58  0.0  0.13  1.0
  Li  Li1  1  0.44  0.0  0.6  1.0

data_BaNa2Li
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   6.3
_cell_length_c   6.59
_cell_angle_alpha   111.57
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Li
_chemical_formula_sum   'Ba1 Na2 Li1'
_cell_volume   159.35
_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  0.99  0.06  1.0
  Na  Na1  1  0.0  0.13  0.58  1.0
  Na  Na2  1  0.0  0.79  0.8  1.0
  Li  Li3  1  0.0  0.6  0.44  1.0

Ba Na Na Li
Na2LiBa crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted linear geometry to two equivalent Na(2), one Li(1), and one Ba(1) atom. There is one shorter (3.02 Å) and one longer (3.84 Å) Na(1)-Na(2) bond length. The Na(1)-Li(1) bond length is 2.24 Å. The Na(1)-Ba(1) bond length is 1.69 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Li(1), and three equivalent Ba(1) atoms. There is one shorter (3.14 Å) and one longer (3.40 Å) Na(2)-Li(1) bond length. There are a spread of Na(2)-Ba(1) bond distances ranging from 3.27-4.46 Å. Li(1) is bonded in a distorted single-bond geometry to one Na(1) and two equivalent Na(2) atoms. Ba(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Na(2) atoms.