data_LiLa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Nb
_chemical_formula_sum   'Li1 La2 Nb1'
_cell_volume   110.23
_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  Li2  1  0.0  0.0  0.0  1.0
  La  La0  1  0.67  0.67  0.22  1.0
  La  La1  1  0.67  0.67  0.71  1.0
  Nb  Nb3  1  0.0  0.0  0.96  1.0

data_LiLa2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiLa2Nb
_chemical_formula_sum   'Li2 La4 Nb2'
_cell_volume   220.47
_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  2  0.0  0.0  0.0  1.0
  La  La1  2  0.17  0.5  0.22  1.0
  La  La2  2  0.17  0.5  0.71  1.0
  Nb  Nb3  2  0.0  0.0  0.96  1.0

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