data_[Fe1H32C18S2N18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4777]
_cell_length_b [10.0572]
_cell_length_c [10.2562]
_cell_angle_alpha [90.5715]
_cell_angle_beta [103.2867]
_cell_angle_gamma [92.3054]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH32C18(SN9)2]
_chemical_formula_sum '[Fe1 H32 C18 S2 N18]'
_cell_volume [649.6236]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.5000  0.5000  0.5000  1
  H  H1  2  0.0039  0.5296  0.6238  1
  H  H2  2  0.0123  0.0225  0.6846  1
  H  H3  2  0.1277  0.8813  0.1323  1
  H  H4  2  0.1479  0.6385  0.0666  1
  H  H5  2  0.1694  0.8706  0.9362  1
  H  H6  2  0.1754  0.0573  0.1392  1
  H  H7  2  0.2021  0.1825  0.3749  1
  H  H8  2  0.2182  0.4925  0.9881  1
  H  H9  2  0.2420  0.8606  0.7786  1
  H  H10  2  0.2533  0.0835  0.5180  1
  H  H11  2  0.3009  0.6231  0.8044  1
  H  H12  2  0.3863  0.7364  0.2840  1
  H  H13  2  0.3874  0.9524  0.2022  1
  H  H14  2  0.4168  0.6179  0.0547  1
  H  H15  2  0.4332  0.8335  0.9297  1
  H  H16  2  0.4411  0.0952  0.4132  1
  C  C17  2  0.0920  0.4254  0.3158  1
  C  C18  2  0.1607  0.9733  0.3284  1
  C  C19  2  0.2097  0.6691  0.8693  1
  C  C20  2  0.2164  0.9647  0.1926  1
  C  C21  2  0.2494  0.6002  0.0034  1
  C  C22  2  0.2651  0.8180  0.8787  1
  C  C23  2  0.2723  0.0903  0.4147  1
  C  C24  2  0.2775  0.3572  0.6941  1
  C  C25  2  0.3238  0.7468  0.3725  1
  S  S26  2  0.2217  0.2671  0.8123  1
  N  N27  2  0.0143  0.3567  0.2017  1
  N  N28  2  0.1657  0.8284  0.5199  1
  N  N29  2  0.1784  0.3137  0.1538  1
  N  N30  2  0.2165  0.8495  0.4013  1
  N  N31  2  0.2413  0.7150  0.5628  1
  N  N32  2  0.3032  0.4250  0.3403  1
  N  N33  2  0.3249  0.4249  0.6101  1
  N  N34  2  0.3433  0.6622  0.4738  1
  N  N35  2  0.3524  0.3558  0.2375  1
]