data_[Sm2Al16Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.7333]
_cell_length_b [8.7333]
_cell_length_c [5.0246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm(Al2Fe)4]
_chemical_formula_sum '[Sm2 Al16 Fe8]'
_cell_volume [383.2261]
_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
[
  Sm  Sm0  2  0.0000  0.0000  0.0000  1
  Al  Al1  8  0.0000  0.2227  0.5000  1
  Al  Al2  8  0.0000  0.3417  0.0000  1
  Fe  Fe3  8  0.2500  0.2500  0.2500  1
]