data_[Zr16N96O272]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.9789]
_cell_length_b [13.9789]
_cell_length_c [26.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ZrN6O17]
_chemical_formula_sum '[Zr16 N96 O272]'
_cell_volume [5229.9268]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  16  0.1205  0.3012  0.9596  1
  N  N1  16  0.0631  0.1368  0.6353  1
  N  N2  16  0.0684  0.1468  0.2739  1
  N  N3  16  0.0691  0.3274  0.4136  1
  N  N4  16  0.0949  0.2709  0.7532  1
  N  N5  16  0.0969  0.1668  0.0346  1
  N  N6  16  0.1423  0.3440  0.1474  1
  O  O7  16  0.0008  0.3682  0.0078  1
  O  O8  16  0.0030  0.1436  0.6029  1
  O  O9  16  0.0382  0.1753  0.9974  1
  O  O10  16  0.0397  0.1830  0.3156  1
  O  O11  16  0.0451  0.1073  0.6806  1
  O  O12  16  0.0517  0.3394  0.7695  1
  O  O13  16  0.0577  0.4082  0.4155  1
  O  O14  16  0.0740  0.1845  0.8990  1
  O  O15  16  0.0767  0.3250  0.1193  1
  O  O16  16  0.0847  0.1113  0.0690  1
  O  O17  16  0.0849  0.2473  0.4119  1
  O  O18  16  0.0862  0.1849  0.7704  1
  O  O19  16  0.1293  0.3483  0.5144  1
  O  O20  16  0.1527  0.1580  0.6289  1
  O  O21  16  0.1549  0.2767  0.7159  1
  O  O22  16  0.1699  0.2235  0.0315  1
  O  O23  16  0.1777  0.2829  0.1793  1
]