data_Li2LaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   134.62
_cell_angle_beta   134.62
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2LaNb
_chemical_formula_sum   'Li2 La1 Nb1'
_cell_volume   88.34
_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  0.0  0.17  0.35  1.0
  Li  Li2  1  0.17  0.0  0.35  1.0
  La  La0  1  0.0  0.0  0.71  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_Li2LaNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   123.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2LaNb
_chemical_formula_sum   'Li4 La2 Nb2'
_cell_volume   176.68
_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  0.23  0.42  0.81  1.0
  La  La1  2  0.29  0.0  0.29  1.0
  Nb  Nb2  2  0.0  0.0  0.0  1.0

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