data_[Fe4H40S8N4O44]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6442]
_cell_length_b [10.6550]
_cell_length_c [9.5931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH10S2NO11]
_chemical_formula_sum '[Fe4 H40 S8 N4 O44]'
_cell_volume [1087.0556]
_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
[
  Fe  Fe0  4  0.1862  0.1358  0.5118  1
  H  H1  4  0.0273  0.1939  0.1048  1
  H  H2  4  0.0297  0.1729  0.9361  1
  H  H3  4  0.2124  0.7338  0.2652  1
  H  H4  4  0.2134  0.0003  0.1119  1
  H  H5  4  0.3034  0.6528  0.4559  1
  H  H6  4  0.3255  0.5704  0.9869  1
  H  H7  4  0.3291  0.0572  0.0038  1
  H  H8  4  0.3612  0.7347  0.2743  1
  H  H9  4  0.3619  0.5343  0.0432  1
  H  H10  4  0.3642  0.0199  0.1716  1
  S  S11  4  0.0024  0.5123  0.2226  1
  S  S12  4  0.3678  0.2358  0.7782  1
  N  N13  4  0.3075  0.5043  0.5858  1
  O  O14  4  0.0330  0.6437  0.2591  1
  O  O15  4  0.0496  0.5563  0.6593  1
  O  O16  4  0.0679  0.2215  0.0159  1
  O  O17  4  0.0920  0.0077  0.3986  1
  O  O18  4  0.1205  0.0529  0.6807  1
  O  O19  4  0.2624  0.1845  0.3362  1
  O  O20  4  0.2855  0.7450  0.3291  1
  O  O21  4  0.3226  0.2057  0.6284  1
  O  O22  4  0.3384  0.6294  0.5539  1
  O  O23  4  0.3849  0.1199  0.8568  1
  O  O24  4  0.4786  0.1848  0.2694  1
]