data_[Ce3Y3Fe51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.4799]
_cell_length_b [8.4799]
_cell_length_c [12.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeYFe17]
_chemical_formula_sum '[Ce3 Y3 Fe51]'
_cell_volume [778.6086]
_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
[
  Ce  Ce0  3  0.0000  0.0000  0.6571  1.0
  Y  Y1  3  0.0000  0.0000  0.3405  1.0
  Fe  Fe2  18  0.0405  0.3737  0.6669  1.0
  Fe  Fe3  9  0.1668  0.3336  0.1770  1.0
  Fe  Fe4  9  0.1668  0.3337  0.4892  1.0
  Fe  Fe5  9  0.1672  0.3344  0.8342  1.0
  Fe  Fe6  3  0.0000  0.0000  0.0967  1.0
  Fe  Fe7  3  0.0000  0.0000  0.9028  1.0
]