data_NaYSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.39
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYSc2
_chemical_formula_sum   'Na1 Y1 Sc2'
_cell_volume   113.31
_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  0.78  0.0  0.86  1.0
  Y  Y3  1  0.95  0.69  0.11  1.0
  Sc  Sc1  1  0.02  0.69  0.15  1.0
  Sc  Sc2  1  0.19  0.0  0.53  1.0

data_NaYSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.39
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYSc2
_chemical_formula_sum   'Na1 Y1 Sc2'
_cell_volume   113.31
_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  0.78  0.0  0.86  1.0
  Y  Y1  1  0.95  0.69  0.11  1.0
  Sc  Sc2  1  0.02  0.69  0.15  1.0
  Sc  Sc3  1  0.19  0.0  0.53  1.0

Na Y Sc Sc