data_[Y6Al4Fe8]
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 [P-1]
_cell_length_a [5.2653]
_cell_length_b [5.3050]
_cell_length_c [12.7884]
_cell_angle_alpha [89.9697]
_cell_angle_beta [89.4898]
_cell_angle_gamma [61.1086]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y3(AlFe2)2]
_chemical_formula_sum '[Y6 Al4 Fe8]'
_cell_volume [312.7327]
_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
[
  Y  Y0  2  0.0033  0.9919  0.6306  1.0
  Y  Y1  2  0.3365  0.3242  0.9614  1.0
  Y  Y2  2  0.3373  0.3421  0.7105  1.0
  Al  Al3  2  0.1633  0.6686  0.1648  1.0
  Al  Al4  1  0.0000  0.5000  0.5000  1.0
  Al  Al5  1  0.5000  0.0000  0.5000  1.0
  Fe  Fe6  2  0.1680  0.1650  0.1661  1.0
  Fe  Fe7  2  0.3349  0.8342  0.8344  1.0
  Fe  Fe8  2  0.3470  0.3245  0.3269  1.0
  Fe  Fe9  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe10  1  0.5000  0.5000  0.5000  1.0
]