data_NaLa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.99
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   93.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLa2Si
_chemical_formula_sum   'Na1 La2 Si1'
_cell_volume   120.55
_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  0.0  0.0  0.0  1.0
  La  La0  1  0.53  0.99  0.42  1.0
  La  La1  1  0.89  0.99  0.4  1.0
  Si  Si3  1  0.78  0.0  0.91  1.0

data_NaLa2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.87
_cell_length_b   3.99
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   93.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaLa2Si
_chemical_formula_sum   'Na1 La2 Si1'
_cell_volume   120.55
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  La  La1  1  0.53  0.0  0.42  1.0
  La  La2  1  0.89  0.0  0.4  1.0
  Si  Si3  1  0.78  0.0  0.91  1.0

Na La La Si
Na La La Si 0 3 - o - 1 2 o o o 