data_BaNaLi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaLi4
_chemical_formula_sum   'Ba1 Na1 Li4'
_cell_volume   180.48
_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  0.24  0.24  0.24  1.0
  Na  Na5  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.35  0.35  0.62  1.0
  Li  Li2  1  0.35  0.62  0.35  1.0
  Li  Li3  1  0.62  0.35  0.35  1.0
  Li  Li4  1  0.62  0.62  0.62  1.0

data_BaNaLi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   15.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaLi4
_chemical_formula_sum   'Ba3 Na3 Li12'
_cell_volume   541.45
_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  0.76  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Li  Li2  9  0.09  0.18  0.56  1.0
  Li  Li3  3  0.0  0.0  0.38  1.0

Ba Na Li Li Li Li
Ba Na Li Li Li Li 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 o o - 0 2 o o o 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaLi4Ba crystallizes in the trigonal R3m space group. Na(1) is bonded in a 3-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and four equivalent Ba(1) atoms. All Na(1)-Li(1) bond lengths are 3.13 Å. All Na(1)-Li(2) bond lengths are 3.72 Å. There is one shorter (3.77 Å) and three longer (3.92 Å) Na(1)-Ba(1) bond lengths. There are two inequivalent Li sites. In the first Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and three equivalent Ba(1) atoms. All Li(2)-Li(1) bond lengths are 3.02 Å. All Li(2)-Ba(1) bond lengths are 3.73 Å. In the second Li site, Li(1) is bonded in a 6-coordinate geometry to one Na(1), one Li(2), two equivalent Li(1), and two equivalent Ba(1) atoms. Both Li(1)-Li(1) bond lengths are 1.74 Å. There is one shorter (3.22 Å) and one longer (3.40 Å) Li(1)-Ba(1) bond length. Ba(1) is bonded in a 13-coordinate geometry to four equivalent Na(1), three equivalent Li(2), and six equivalent Li(1) atoms.