data_[Ce8Ta4Ti4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ta  1.5000  1.4500  0.8200
  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 [3.3223]
_cell_length_b [13.3166]
_cell_length_c [10.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2TaTiN5]
_chemical_formula_sum '[Ce8 Ta4 Ti4 N20]'
_cell_volume [457.9682]
_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  0.1097  0.6926  1.0
  Ce  Ce1  4  0.0000  0.1423  0.2898  1.0
  Ta  Ta2  4  0.0000  0.2164  0.0078  1.0
  Ti  Ti3  4  0.0000  0.4769  0.4666  1.0
  N  N4  4  0.0000  0.0547  0.0546  1.0
  N  N5  4  0.0000  0.2795  0.6480  1.0
  N  N6  4  0.0000  0.3140  0.3805  1.0
  N  N7  4  0.0000  0.3694  0.0001  1.0
  N  N8  4  0.0000  0.4945  0.7839  1.0
]