data_NaLiSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSc2
_chemical_formula_sum   'Na1 Li1 Sc2'
_cell_volume   99.91
_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  0.0  0.0  0.64  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.71  0.0  0.67  1.0
  Sc  Sc3  1  0.71  0.0  0.61  1.0

data_NaLiSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiSc2
_chemical_formula_sum   'Na1 Li1 Sc2'
_cell_volume   99.91
_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  0.64  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.71  0.0  0.61  1.0
  Sc  Sc3  1  0.71  0.0  0.67  1.0

Na Li Sc Sc