data_NaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   5.12
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLa
_chemical_formula_sum   'Na2 La2'
_cell_volume   141.87
_cell_formula_units_Z   2
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  0.0  0.0  0.95  1.0
  Na  Na3  1  0.78  0.56  0.85  1.0
  La  La0  1  0.0  0.0  0.72  1.0
  La  La1  1  0.78  0.56  0.08  1.0

data_NaLa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.56
_cell_length_b   5.12
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaLa
_chemical_formula_sum   'Na2 La2'
_cell_volume   141.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Na0  2  0.39  0.28  0.45  1.0
  La  La1  2  0.39  0.28  0.68  1.0

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