data_[Fe1H44C12N10O16]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6210]
_cell_length_b [8.9218]
_cell_length_c [9.4555]
_cell_angle_alpha [87.8977]
_cell_angle_beta [76.2322]
_cell_angle_gamma [61.7262]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH44C12(N5O8)2]
_chemical_formula_sum '[Fe1 H44 C12 N10 O16]'
_cell_volume [619.6292]
_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  0.0000  0.0000  0.0000  1
  H  H1  2  0.0367  0.8379  0.2403  1
  H  H2  2  0.0487  0.1581  0.2240  1
  H  H3  2  0.0743  0.3685  0.8497  1
  H  H4  2  0.0754  0.6952  0.8657  1
  H  H5  2  0.1303  0.5132  0.3006  1
  H  H6  2  0.1545  0.3665  0.0084  1
  H  H7  2  0.1685  0.3217  0.2905  1
  H  H8  2  0.1801  0.4844  0.6322  1
  H  H9  2  0.2348  0.7533  0.1323  1
  H  H10  2  0.2803  0.8466  0.3607  1
  H  H11  2  0.2852  0.1821  0.6355  1
  H  H12  2  0.2907  0.0298  0.8785  1
  H  H13  2  0.3334  0.5659  0.6372  1
  H  H14  2  0.3343  0.8524  0.7971  1
  H  H15  2  0.3506  0.4753  0.0127  1
  H  H16  2  0.3625  0.6201  0.3592  1
  H  H17  2  0.3842  0.9622  0.1438  1
  H  H18  2  0.3982  0.3299  0.3032  1
  H  H19  2  0.4288  0.5651  0.8558  1
  H  H20  2  0.4582  0.1808  0.0125  1
  H  H21  2  0.4836  0.9602  0.3623  1
  H  H22  2  0.4956  0.2822  0.4393  1
  C  C23  2  0.1901  0.3547  0.8887  1
  C  C24  2  0.2943  0.4680  0.6751  1
  C  C25  2  0.3931  0.4652  0.8931  1
  C  C26  2  0.3973  0.7205  0.3209  1
  C  C27  2  0.4002  0.1670  0.6762  1
  C  C28  2  0.4994  0.1651  0.8928  1
  N  N29  2  0.0730  0.1787  0.4978  1
  N  N30  2  0.2379  0.4889  0.8362  1
  N  N31  2  0.3459  0.1830  0.8372  1
  N  N32  2  0.4472  0.7040  0.1593  1
  N  N33  2  0.4509  0.2981  0.6207  1
  O  O34  2  0.0158  0.1790  0.1300  1
  O  O35  2  0.0307  0.6650  0.4599  1
  O  O36  2  0.0941  0.0636  0.5842  1
  O  O37  2  0.1031  0.7896  0.1381  1
  O  O38  2  0.1623  0.1369  0.3636  1
  O  O39  2  0.2075  0.4028  0.2414  1
  O  O40  2  0.2624  0.9310  0.8899  1
  O  O41  2  0.4829  0.7150  0.6707  1
]