data_Li2LaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   151.28
_cell_angle_beta   133.25
_cell_angle_gamma   55.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaNb
_chemical_formula_sum   'Li2 La1 Nb1'
_cell_volume   89.82
_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  Li1  1  0.58  0.0  0.56  1.0
  Li  Li2  1  0.0  0.53  0.07  1.0
  La  La0  1  0.0  0.0  0.63  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_Li2LaNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.05
_cell_length_c   6.37
_cell_angle_alpha   113.38
_cell_angle_beta   104.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaNb
_chemical_formula_sum   'Li2 La1 Nb1'
_cell_volume   89.82
_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  0.02  0.44  0.02  1.0
  Li  Li1  1  0.93  0.45  0.45  1.0
  La  La2  1  0.37  0.37  0.37  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

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