data_[Ce8Sc4Ti4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4203]
_cell_length_b [13.4034]
_cell_length_c [10.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ScTiN5]
_chemical_formula_sum '[Ce8 Sc4 Ti4 N20]'
_cell_volume [467.9133]
_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  0.1149  0.6919  1.0
  Ce  Ce1  4  0.0000  0.1401  0.2847  1.0
  Sc  Sc2  4  0.0000  0.2143  0.9997  1.0
  Ti  Ti3  4  0.0000  0.4779  0.4711  1.0
  N  N4  4  0.0000  0.0539  0.0513  1.0
  N  N5  4  0.0000  0.2825  0.6597  1.0
  N  N6  4  0.0000  0.3115  0.3672  1.0
  N  N7  4  0.0000  0.3763  0.0134  1.0
  N  N8  4  0.0000  0.4916  0.7850  1.0
]