data_[Fe4H48C20N4Cl8O20]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8295]
_cell_length_b [8.3889]
_cell_length_c [16.9265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH12C5NCl2O5]
_chemical_formula_sum '[Fe4 H48 C20 N4 Cl8 O20]'
_cell_volume [1111.7302]
_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  0.0856  0.7475  0.5977  1
  H  H1  4  0.2149  0.5163  0.8364  1
  H  H2  4  0.2171  0.6090  0.7582  1
  H  H3  4  0.2442  0.1507  0.1605  1
  H  H4  4  0.2935  0.1433  0.6796  1
  H  H5  4  0.3014  0.5593  0.3878  1
  H  H6  4  0.3679  0.2031  0.2454  1
  H  H7  4  0.3793  0.1964  0.0254  1
  H  H8  4  0.4045  0.5293  0.2952  1
  H  H9  4  0.4051  0.7311  0.9765  1
  H  H10  4  0.4114  0.6974  0.8365  1
  H  H11  4  0.4261  0.1033  0.5555  1
  H  H12  4  0.4890  0.5281  0.6150  1
  C  C13  4  0.0549  0.5337  0.9668  1
  C  C14  4  0.0902  0.0333  0.0057  1
  C  C15  4  0.3397  0.2338  0.1839  1
  C  C16  4  0.4245  0.5587  0.3576  1
  C  C17  4  0.4731  0.2265  0.5543  1
  N  N18  4  0.4993  0.2205  0.1373  1
  Cl  Cl19  4  0.0330  0.1434  0.7932  1
  Cl  Cl20  4  0.3379  0.6642  0.1451  1
  O  O21  4  0.0535  0.0439  0.4020  1
  O  O22  4  0.1272  0.1578  0.9681  1
  O  O23  4  0.1373  0.6589  0.9808  1
  O  O24  4  0.1890  0.5428  0.5521  1
  O  O25  4  0.2952  0.5638  0.7982  1
]