data_LiTiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   120.43
_cell_angle_beta   119.86
_cell_angle_gamma   89.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNbO4
_chemical_formula_sum   'Li2 Ti2 Nb2 O8'
_cell_volume   160.42
_cell_formula_units_Z   2
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  0.53  0.41  1.0
  Li  Li1  1  0.03  0.53  0.91  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.06  0.0  1.0
  Nb  Nb4  1  0.48  0.53  0.16  1.0
  Nb  Nb5  1  0.52  0.53  0.16  1.0
  O  O6  1  0.35  0.59  0.93  1.0
  O  O7  1  0.03  0.99  0.28  1.0
  O  O8  1  0.03  0.07  0.28  1.0
  O  O9  1  0.68  0.53  0.25  1.0
  O  O10  1  0.35  0.53  0.07  1.0
  O  O11  1  0.0  0.07  0.05  1.0
  O  O12  1  0.0  0.99  0.05  1.0
  O  O13  1  0.68  0.47  0.4  1.0

data_LiTiNbO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.06
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.14
_cell_angle_beta   60.21
_cell_angle_gamma   60.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNbO4
_chemical_formula_sum   'Li2 Ti2 Nb2 O8'
_cell_volume   160.42
_cell_formula_units_Z   2
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  0.53  0.0  0.89  1.0
  Li  Li1  1  0.53  0.97  0.38  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.06  -0.0  0.94  1.0
  Nb  Nb4  1  0.53  0.48  0.63  1.0
  Nb  Nb5  1  0.53  0.52  0.63  1.0
  O  O6  1  0.07  -0.0  0.98  1.0
  O  O7  1  0.07  0.97  0.21  1.0
  O  O8  1  0.47  0.32  0.93  1.0
  O  O9  1  0.53  0.65  0.54  1.0
  O  O10  1  0.53  0.32  0.72  1.0
  O  O11  1  0.59  0.65  0.34  1.0
  O  O12  1  0.99  -0.0  0.06  1.0
  O  O13  1  0.99  0.97  0.29  1.0

Li Li Ti Ti Nb Nb O O O O O O O O
Li Li Ti Ti Nb Nb O O O O O O O O 0 13 - o o 0 9 - o o 1 6 o o o 1 10 o o + 2 3 o o o 2 11 o o o 2 12 o - o 3 11 o o o 4 5 o o o 4 9 o o o 4 10 o o o 5 9 o o o 6 10 o o + 7 8 o + o 9 13 o o o 