data_[Zr16C8N8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6011]
_cell_length_b [13.2224]
_cell_length_c [5.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2CN]
_chemical_formula_sum '[Zr16 C8 N8]'
_cell_volume [408.3561]
_cell_formula_units_Z [8]
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  0.2470  0.4375  0.2462  1
  Zr  Zr1  8  0.2478  0.3125  0.7456  1
  C  C2  4  0.0000  0.3128  0.2500  1
  C  C3  4  0.0000  0.4378  0.7500  1
  N  N4  4  0.0000  0.0632  0.2500  1
  N  N5  4  0.0000  0.1882  0.7500  1
]