data_Na2LiSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiSc
_chemical_formula_sum   'Na2 Li1 Sc1'
_cell_volume   108.89
_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  Na1  1  0.79  0.0  0.18  1.0
  Na  Na2  1  0.0  0.0  0.43  1.0
  Li  Li0  1  0.0  0.0  0.98  1.0
  Sc  Sc3  1  0.79  0.0  0.48  1.0

data_Na2LiSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiSc
_chemical_formula_sum   'Na2 Li1 Sc1'
_cell_volume   108.89
_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  Na0  1  0.0  0.0  0.43  1.0
  Na  Na1  1  0.79  0.0  0.18  1.0
  Li  Li2  1  0.0  0.0  0.98  1.0
  Sc  Sc3  1  0.79  0.0  0.48  1.0

Na Na Li Sc