data_[Ce4C6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0568]
_cell_length_b [4.0261]
_cell_length_c [5.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2(CN2)3]
_chemical_formula_sum '[Ce4 C6 N12]'
_cell_volume [322.4800]
_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
[
  Ce  Ce0  4  0.1348  0.0000  0.5724  1.0
  C  C1  4  0.1725  0.5000  0.0937  1.0
  C  C2  2  0.0000  0.0000  0.0000  1.0
  N  N3  4  0.0111  0.0000  0.2321  1.0
  N  N4  4  0.1582  0.5000  0.8643  1.0
  N  N5  4  0.1893  0.5000  0.3278  1.0
]