data_[Y4Al36Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.6046]
_cell_length_b [10.6046]
_cell_length_c [6.7384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [YAl9Fe2]
_chemical_formula_sum '[Y4 Al36 Fe8]'
_cell_volume [757.7827]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0000  0.0000  0.5000  1
  Al  Al1  32  0.1225  0.1977  0.8163  1
  Al  Al2  4  0.0000  0.0000  0.0000  1
  Fe  Fe3  8  0.0000  0.2500  0.1250  1
]