data_[Sc2Al22Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1074]
_cell_length_b [12.5256]
_cell_length_c [7.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScAl11Fe]
_chemical_formula_sum '[Sc2 Al22 Fe2]'
_cell_volume [423.1246]
_cell_formula_units_Z [2]
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
[
  Sc  Sc0  2  0.0000  0.0000  0.0000  1
  Al  Al1  8  0.1045  0.6054  0.2243  1
  Al  Al2  8  0.1917  0.1710  0.3602  1
  Al  Al3  4  0.2500  0.2500  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.5000  1
  Fe  Fe5  2  0.0000  0.5000  0.5000  1
]