data_Na2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.38
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   94.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScFe
_chemical_formula_sum   'Na2 Sc1 Fe1'
_cell_volume   89.83
_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  0.54  0.0  0.73  1.0
  Na  Na2  1  0.4  0.69  0.23  1.0
  Sc  Sc3  1  0.66  0.0  0.66  1.0
  Fe  Fe0  1  0.25  0.69  0.66  1.0

data_Na2ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.38
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   94.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScFe
_chemical_formula_sum   'Na2 Sc1 Fe1'
_cell_volume   89.83
_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  0.4  0.69  0.23  1.0
  Na  Na1  1  0.54  0.0  0.73  1.0
  Sc  Sc2  1  0.66  0.0  0.66  1.0
  Fe  Fe3  1  0.25  0.69  0.66  1.0

Na Na Sc Fe