data_[Ce8Hf4Ti4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  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 [3.3735]
_cell_length_b [13.4928]
_cell_length_c [10.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2HfTiN5]
_chemical_formula_sum '[Ce8 Hf4 Ti4 N20]'
_cell_volume [473.0108]
_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  0.1135  0.6949  1.0
  Ce  Ce1  4  0.0000  0.1400  0.2880  1.0
  Hf  Hf2  4  0.0000  0.2148  0.0040  1.0
  Ti  Ti3  4  0.0000  0.4815  0.4691  1.0
  N  N4  4  0.0000  0.0537  0.0500  1.0
  N  N5  4  0.0000  0.2804  0.6532  1.0
  N  N6  4  0.0000  0.3104  0.3734  1.0
  N  N7  4  0.0000  0.3735  0.0058  1.0
  N  N8  4  0.0000  0.4940  0.7855  1.0
]