data_LiNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   144.25
_cell_angle_beta   132.01
_cell_angle_gamma   61.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   55.18
_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  Li1  1  0.0  0.0  0.05  1.0
  Nb  Nb2  1  0.55  0.0  0.06  1.0
  Nb  Nb3  1  0.0  0.0  0.57  1.0
  B  B0  1  0.0  0.05  0.0  1.0

data_LiNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.1
_cell_length_c   5.05
_cell_angle_alpha   113.99
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   55.18
_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  0.05  0.05  1.0
  Nb  Nb1  1  0.0  0.06  0.51  1.0
  Nb  Nb2  1  0.0  0.57  0.57  1.0
  B  B3  1  0.95  0.95  0.95  1.0

Li Nb Nb B