data_[Zr12H2N2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.4220]
_cell_length_b [5.4220]
_cell_length_c [10.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Zr6HNO]
_chemical_formula_sum '[Zr12 H2 N2 O2]'
_cell_volume [296.3988]
_cell_formula_units_Z [2]
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  4  0.2086  0.7914  0.4898  1.0
  Zr  Zr1  4  0.2118  0.7882  0.1689  1.0
  Zr  Zr2  4  0.2122  0.7878  0.8410  1.0
  H  H3  2  0.0000  0.0000  0.6682  1.0
  N  N4  2  0.0000  0.0000  0.3275  1.0
  O  O5  2  0.0000  0.0000  0.0049  1.0
]