data_Li2TiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   2.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiNb
_chemical_formula_sum   'Li2 Ti1 Nb1'
_cell_volume   68.03
_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  0.29  0.52  0.3  1.0
  Li  Li1  1  0.29  0.48  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.58  0.0  0.0  1.0

data_Li2TiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   5.17
_cell_length_c   5.67
_cell_angle_alpha   117.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiNb
_chemical_formula_sum   'Li2 Ti1 Nb1'
_cell_volume   68.03
_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  0.3  0.48  0.77  1.0
  Li  Li1  1  0.3  0.52  0.81  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  -0.0  0.0  0.58  1.0

Li Li Ti Nb