data_Na2LiLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   136.76
_cell_angle_beta   136.76
_cell_angle_gamma   62.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiLa
_chemical_formula_sum   'Na2 Li1 La1'
_cell_volume   129.33
_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
  Na  Na2  1  0.41  0.0  0.79  1.0
  Na  Na3  1  0.0  0.41  0.79  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  La  La0  1  0.0  0.0  0.58  1.0

data_Na2LiLa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   121.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2LiLa
_chemical_formula_sum   'Na4 Li2 La2'
_cell_volume   258.66
_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
  Na  Na0  4  0.42  0.2  0.62  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  La  La2  2  0.42  0.0  0.42  1.0

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