data_[Ce6Fe51N9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7749]
_cell_length_b [8.7749]
_cell_length_c [12.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2Fe17N3]
_chemical_formula_sum '[Ce6 Fe51 N9]'
_cell_volume [835.4935]
_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  6  0.0000  0.0000  0.3463  1
  Fe  Fe1  18  0.0000  0.2823  0.0000  1
  Fe  Fe2  18  0.0153  0.5076  0.8466  1
  Fe  Fe3  9  0.0000  0.5000  0.5000  1
  Fe  Fe4  6  0.0000  0.0000  0.0937  1
  N  N5  9  0.0000  0.5000  0.0000  1
]