data_LiTi2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.56
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Nb
_chemical_formula_sum   'Li1 Ti2 Nb1'
_cell_volume   68.45
_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
  Ti  Ti2  1  0.49  0.78  0.79  1.0
  Ti  Ti3  1  0.49  0.78  0.67  1.0
  Nb  Nb1  1  0.0  0.0  0.23  1.0

data_LiTi2Nb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.56
_cell_length_b   2.97
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiTi2Nb
_chemical_formula_sum   'Li1 Ti2 Nb1'
_cell_volume   68.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti1  1  0.78  0.5  0.67  1.0
  Ti  Ti2  1  0.78  0.5  0.79  1.0
  Nb  Nb3  1  0.0  0.0  0.23  1.0

Li Ti Ti Nb
Li Ti Ti Nb 0 3 o o o 1 2 o o o 