data_NaLiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   140.4
_cell_angle_beta   121.31
_cell_angle_gamma   73.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiB2
_chemical_formula_sum   'Na1 Li1 B2'
_cell_volume   52.91
_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  Na3  1  0.0  0.27  0.12  1.0
  Li  Li2  1  0.0  0.0  0.39  1.0
  B  B0  1  0.0  0.0  0.87  1.0
  B  B1  1  0.57  0.0  0.05  1.0

data_NaLiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.54
_cell_length_c   4.63
_cell_angle_alpha   119.34
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiB2
_chemical_formula_sum   'Na1 Li1 B2'
_cell_volume   52.91
_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  Na0  1  0.88  0.15  0.15  1.0
  Li  Li1  1  0.61  0.61  0.61  1.0
  B  B2  1  0.13  0.13  0.13  1.0
  B  B3  1  0.52  0.95  0.52  1.0

Na Li B B
Na Li B B 0 2 o o - 1 3 - o o 
NaLiB2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaLiB2 cluster. Na(1) is bonded in a single-bond geometry to one B(1) atom. The Na(1)-B(1) bond length is 0.82 Å. Li(1) is bonded in a 2-coordinate geometry to one B(1) and one B(2) atom. The Li(1)-B(1) bond length is 2.22 Å. The Li(1)-B(2) bond length is 1.79 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Na(1) and one Li(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Li(1) atom.