data_LiNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   4.81
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   98.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb3
_chemical_formula_sum   'Li1 Nb3'
_cell_volume   70.38
_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  0.02  0.4  0.12  1.0
  Nb  Nb2  1  0.9  0.0  0.78  1.0
  Nb  Nb3  1  0.77  0.4  0.44  1.0

data_LiNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.81
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   98.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb3
_chemical_formula_sum   'Li1 Nb3'
_cell_volume   70.38
_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  0.02  0.4  0.12  1.0
  Nb  Nb2  1  0.77  0.4  0.44  1.0
  Nb  Nb3  1  0.9  0.0  0.78  1.0

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