data_[Zr12H6C4O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7783]
_cell_length_b [9.9116]
_cell_length_c [5.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6H3C2O]
_chemical_formula_sum '[Zr12 H6 C4 O2]'
_cell_volume [304.5096]
_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  8  0.2479  0.3327  0.7625  1
  Zr  Zr1  4  0.2479  0.0000  0.7612  1
  H  H2  4  0.0000  0.1725  0.5000  1
  H  H3  2  0.0000  0.5000  0.5000  1
  C  C4  4  0.0000  0.3340  0.0000  1
  O  O5  2  0.0000  0.0000  0.0000  1
]