data_[Zr24H3C9N12]
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
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5878]
_cell_length_b [6.5878]
_cell_length_c [16.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr8HC3N4]
_chemical_formula_sum '[Zr24 H3 C9 N12]'
_cell_volume [607.9162]
_cell_formula_units_Z [3]
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  18  0.0099  0.5050  0.2479  1.0
  Zr  Zr1  6  0.0000  0.0000  0.2514  1.0
  H  H2  3  0.0000  0.0000  0.0000  1.0
  C  C3  9  0.0000  0.5000  0.0000  1.0
  N  N4  9  0.0000  0.5000  0.5000  1.0
  N  N5  3  -0.0000  -0.0000  0.5000  1.0
]