data_LiNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   58.28
_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  0.47  1.0
  Nb  Nb2  1  0.75  0.0  0.84  1.0
  Nb  Nb3  1  0.0  0.0  0.39  1.0
  B  B0  1  0.75  0.0  0.91  1.0

data_LiNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   58.28
_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  0.47  1.0
  Nb  Nb1  1  0.0  0.0  0.39  1.0
  Nb  Nb2  1  0.75  0.0  0.84  1.0
  B  B3  1  0.75  0.0  0.91  1.0

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