data_[Zr12H6C2N4]
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 [C2/m]
_cell_length_a [13.9115]
_cell_length_b [3.3294]
_cell_length_c [6.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6H3CN2]
_chemical_formula_sum '[Zr12 H6 C2 N4]'
_cell_volume [300.9478]
_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  0.0011  0.0000  0.2384  1.0
  Zr  Zr1  4  0.1674  0.5000  0.0992  1.0
  Zr  Zr2  4  0.1674  0.5000  0.5703  1.0
  H  H3  4  0.1660  0.0000  0.8295  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
  C  C5  2  0.0000  0.5000  0.0000  1.0
  N  N6  4  0.1670  0.0000  0.3341  1.0
]