data_NaLi2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.16
_cell_angle_alpha   90.78
_cell_angle_beta   90.78
_cell_angle_gamma   102.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Sc
_chemical_formula_sum   'Na1 Li2 Sc1'
_cell_volume   97.07
_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
  Li  Li0  1  0.72  0.19  0.58  1.0
  Li  Li1  1  0.72  0.81  0.58  1.0
  Sc  Sc3  1  0.51  0.0  0.0  1.0

data_NaLi2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   102.61
_cell_angle_beta   90.78
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Sc
_chemical_formula_sum   'Na1 Li2 Sc1'
_cell_volume   97.07
_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  0.0  1.0
  Li  Li1  1  0.58  0.72  0.19  1.0
  Li  Li2  1  0.58  0.72  0.81  1.0
  Sc  Sc3  1  -0.0  0.51  0.0  1.0

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