data_[H20C28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4565]
_cell_length_b [5.9269]
_cell_length_c [8.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7]
_chemical_formula_sum '[H20 C28]'
_cell_volume [464.5318]
_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
[
  H  H0  4  0.0856  0.6229  0.4279  1
  H  H1  4  0.1452  0.0668  0.2693  1
  H  H2  4  0.3170  0.6773  0.6287  1
  H  H3  4  0.3867  0.2081  0.4085  1
  H  H4  4  0.4714  0.5884  0.3404  1
  C  C5  4  0.0481  0.7128  0.9600  1
  C  C6  4  0.0895  0.1359  0.6193  1
  C  C7  4  0.1391  0.5826  0.0784  1
  C  C8  4  0.1826  0.2323  0.2398  1
  C  C9  4  0.2795  0.6579  0.1603  1
  C  C10  4  0.3165  0.1884  0.8170  1
  C  C11  4  0.3650  0.5271  0.2773  1
]