data_[Zr12N8O12]
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 [Cmcm]
_cell_length_a [4.0870]
_cell_length_b [10.7421]
_cell_length_c [10.7812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3N2O3]
_chemical_formula_sum '[Zr12 N8 O12]'
_cell_volume [473.3293]
_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
[
  Zr  Zr0  8  0.0000  0.1433  0.0566  1.0
  Zr  Zr1  4  0.0000  0.1921  0.7500  1.0
  N  N2  8  0.0000  0.2990  0.5788  1.0
  O  O3  8  0.0000  0.0437  0.6159  1.0
  O  O4  4  0.0000  0.2457  0.2500  1.0
]