data_[Ce9Fe6Ni21]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9598]
_cell_length_b [4.9598]
_cell_length_c [24.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce3Fe2Ni7]
_chemical_formula_sum '[Ce9 Fe6 Ni21]'
_cell_volume [530.2696]
_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  0.1381  1
  Ce  Ce1  3  0.0000  0.0000  0.0000  1
  Fe  Fe2  6  0.0000  0.0000  0.3326  1
  Ni  Ni3  18  0.0005  0.5003  0.0819  1
  Ni  Ni4  3  -0.0000  -0.0000  0.5000  1
]