data_[Ce4Ti8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0996]
_cell_length_b [10.0339]
_cell_length_c [10.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce(TiN2)2]
_chemical_formula_sum '[Ce4 Ti8 N16]'
_cell_volume [317.3655]
_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  0.3927  0.2500  1.0
  Ti  Ti1  8  0.0000  0.1342  0.0632  1.0
  N  N2  8  0.0000  0.2345  0.6114  1.0
  N  N3  4  0.0000  0.0608  0.2500  1.0
  N  N4  4  0.0000  0.5000  0.0000  1.0
]