data_LiNbB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.16
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   98.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbB2
_chemical_formula_sum   'Li1 Nb1 B2'
_cell_volume   51.53
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.59  0.0  0.74  1.0
  B  B0  1  0.08  0.58  0.6  1.0
  B  B1  1  0.07  0.58  0.88  1.0

data_LiNbB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.16
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   98.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbB2
_chemical_formula_sum   'Li1 Nb1 B2'
_cell_volume   51.53
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.59  0.0  0.74  1.0
  B  B2  1  0.07  0.58  0.88  1.0
  B  B3  1  0.08  0.58  0.6  1.0

Li Nb B B
Li Nb B B 0 1 - o - 0 3 o - - 1 2 o - o 1 2 + - o 1 3 o - o 1 3 + - o 2 3 o o o 