data_Na2LiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiBi
_chemical_formula_sum   'Na2 Li1 Bi1'
_cell_volume   112.08
_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
  Na  Na2  1  0.9  0.9  0.95  1.0
  Na  Na3  1  0.9  0.9  0.8  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.87  1.0

data_Na2LiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2LiBi
_chemical_formula_sum   'Na4 Li2 Bi2'
_cell_volume   224.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.4  0.5  0.8  1.0
  Na  Na1  2  0.4  0.5  0.95  1.0
  Li  Li2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.87  1.0

Na Na Li Bi
Na2LiBi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Na2LiBi clusters. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Li(1) and one Bi(1) atom. The Na(1)-Li(1) bond length is 0.66 Å. The Na(1)-Bi(1) bond length is 0.79 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Bi(1) atom. The Na(2)-Bi(1) bond length is 0.79 Å. Li(1) is bonded in a 2-coordinate geometry to one Na(1) and one Bi(1) atom. The Li(1)-Bi(1) bond length is 0.99 Å. Bi(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Li(1) atom.