data_[Y6Al6Fe45]
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 [R-3m]
_cell_length_a [8.3954]
_cell_length_b [8.3954]
_cell_length_c [12.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2Al2Fe15]
_chemical_formula_sum '[Y6 Al6 Fe45]'
_cell_volume [764.6857]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3469  1.0
  Al  Al1  6  0.0000  0.0000  0.1020  1.0
  Fe  Fe2  18  0.0000  0.2999  0.0000  1.0
  Fe  Fe3  18  0.0001  0.5001  0.8409  1.0
  Fe  Fe4  9  0.0000  0.5000  0.5000  1.0
]