data_[Ce8Nb4Al4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2997]
_cell_length_b [13.5723]
_cell_length_c [10.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2NbAlN5]
_chemical_formula_sum '[Ce8 Nb4 Al4 N20]'
_cell_volume [455.1536]
_cell_formula_units_Z [4]
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  4  0.0000  0.1179  0.7047  1.0
  Ce  Ce1  4  0.0000  0.1317  0.2862  1.0
  Nb  Nb2  4  0.0000  0.2175  0.0031  1.0
  Al  Al3  4  0.0000  0.4873  0.4780  1.0
  N  N4  4  0.0000  0.0559  0.0431  1.0
  N  N5  4  0.0000  0.2849  0.6480  1.0
  N  N6  4  0.0000  0.2996  0.3650  1.0
  N  N7  4  0.0000  0.3668  0.0075  1.0
  N  N8  4  0.0000  0.4987  0.7884  1.0
]