data_NaLi2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.63
_cell_angle_alpha   101.33
_cell_angle_beta   101.33
_cell_angle_gamma   31.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Sc
_chemical_formula_sum   'Na1 Li2 Sc1'
_cell_volume   95.43
_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  0.93  0.0  0.59  1.0
  Li  Li0  1  0.99  0.0  0.45  1.0
  Li  Li1  1  0.95  0.0  0.43  1.0
  Sc  Sc3  1  0.98  0.0  0.3  1.0

data_NaLi2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.63
_cell_length_c   5.78
_cell_angle_alpha   101.33
_cell_angle_beta   105.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Sc
_chemical_formula_sum   'Na1 Li2 Sc1'
_cell_volume   95.43
_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  0.59  0.93  1.0
  Li  Li1  1  0.0  0.43  0.95  1.0
  Li  Li2  1  0.0  0.45  0.99  1.0
  Sc  Sc3  1  0.0  0.3  0.98  1.0

Na Li Li Sc