data_[Zr12C2N2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  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 [5.4673]
_cell_length_b [5.4673]
_cell_length_c [10.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Zr6CNO]
_chemical_formula_sum '[Zr12 C2 N2 O2]'
_cell_volume [299.3064]
_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  0.2019  0.7981  0.8351  1.0
  Zr  Zr1  4  0.2056  0.7944  0.1653  1.0
  Zr  Zr2  4  0.2059  0.7941  0.4995  1.0
  C  C3  2  0.0000  0.0000  0.6666  1.0
  N  N4  2  0.0000  0.0000  0.9997  1.0
  O  O5  2  0.0000  0.0000  0.3339  1.0
]