data_[Ce4Ta4N12]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3084]
_cell_length_b [6.4649]
_cell_length_c [7.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeTaN3]
_chemical_formula_sum '[Ce4 Ta4 N12]'
_cell_volume [301.0999]
_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  0.1136  0.7347  0.0342  1.0
  Ta  Ta1  4  0.3160  0.1411  0.9033  1.0
  N  N2  4  0.0092  0.0520  0.7944  1.0
  N  N3  4  0.2580  0.1828  0.6101  1.0
  N  N4  4  0.3679  0.6620  0.4407  1.0
]