data_Li3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   137.74
_cell_angle_beta   137.74
_cell_angle_gamma   61.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Nb
_chemical_formula_sum   'Li3 Nb1'
_cell_volume   70.47
_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  0.95  0.0  0.32  1.0
  Li  Li1  1  0.0  0.95  0.32  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.65  1.0

data_Li3Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   120.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li3Nb
_chemical_formula_sum   'Li6 Nb2'
_cell_volume   140.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.15  0.47  0.62  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Nb  Nb2  2  0.35  0.0  0.35  1.0

Li Li Li Nb