data_[Ce12P12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6403]
_cell_length_b [11.7688]
_cell_length_c [7.0375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3P3N]
_chemical_formula_sum '[Ce12 P12 N4]'
_cell_volume [628.2225]
_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  8  0.2032  0.3396  0.7298  1.0
  Ce  Ce1  4  0.1203  0.0000  0.8040  1.0
  P  P2  4  0.0000  0.1665  0.5000  1.0
  P  P3  4  0.0000  0.2405  0.0000  1.0
  P  P4  4  0.0856  0.5000  0.3925  1.0
  N  N5  4  0.1718  0.0000  0.1398  1.0
]