data_[Fe2H54N18Cl4O1]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7820]
_cell_length_b [9.9585]
_cell_length_c [11.1352]
_cell_angle_alpha [111.3718]
_cell_angle_beta [105.2060]
_cell_angle_gamma [94.8486]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2H54N18Cl4O]
_chemical_formula_sum '[Fe2 H54 N18 Cl4 O1]'
_cell_volume [857.3684]
_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  2  0.3745  0.3768  0.5416  1
  H  H1  2  0.0189  0.0259  0.7022  1
  H  H2  2  0.0363  0.5167  0.8628  1
  H  H3  2  0.0413  0.8649  0.1772  1
  H  H4  2  0.0457  0.3502  0.4080  1
  H  H5  2  0.0774  0.8497  0.9360  1
  H  H6  2  0.0930  0.8587  0.3281  1
  H  H7  2  0.0989  0.2178  0.5472  1
  H  H8  2  0.1515  0.5158  0.4478  1
  H  H9  2  0.1609  0.3735  0.3166  1
  H  H10  2  0.1709  0.4486  0.9444  1
  H  H11  2  0.2021  0.8688  0.8538  1
  H  H12  2  0.2079  0.0049  0.9942  1
  H  H13  2  0.2098  0.6199  0.9621  1
  H  H14  2  0.2368  0.2800  0.6978  1
  H  H15  2  0.2477  0.1311  0.5751  1
  H  H16  2  0.2851  0.0863  0.3360  1
  H  H17  2  0.2918  0.5468  0.7744  1
  H  H18  2  0.3220  0.6402  0.6824  1
  H  H19  2  0.3470  0.2109  0.2842  1
  H  H20  2  0.3489  0.7175  0.3829  1
  H  H21  2  0.3496  0.5658  0.2571  1
  H  H22  2  0.4037  0.0610  0.7894  1
  H  H23  2  0.4146  0.2136  0.9166  1
  H  H24  2  0.4231  0.8542  0.0917  1
  H  H25  2  0.4427  0.7265  0.2715  1
  H  H26  2  0.4782  0.6097  0.7811  1
  H  H27  2  0.4828  0.1550  0.3774  1
  N  N28  2  0.0775  0.9287  0.2792  1
  N  N29  2  0.1539  0.4055  0.4139  1
  N  N30  2  0.1568  0.5151  0.8915  1
  N  N31  2  0.1948  0.8926  0.9497  1
  N  N32  2  0.2209  0.2336  0.5958  1
  N  N33  2  0.3619  0.5626  0.7170  1
  N  N34  2  0.3707  0.1808  0.3656  1
  N  N35  2  0.4191  0.6670  0.3264  1
  N  N36  2  0.4745  0.1637  0.8500  1
  Cl  Cl37  2  0.1883  0.7935  0.5625  1
  Cl  Cl38  2  0.2271  0.3082  0.1093  1
  O  O39  1  0.5000  0.5000  0.5000  1
]