data_[Fe4H16C12O20]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2137]
_cell_length_b [5.9439]
_cell_length_c [9.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeH4C3O5]
_chemical_formula_sum '[Fe4 H16 C12 O20]'
_cell_volume [506.2438]
_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  2  0.3603  0.2702  0.2735  1
  Fe  Fe1  2  0.6429  0.2310  0.8373  1
  H  H2  2  0.0426  0.1299  0.8346  1
  H  H3  2  0.0433  0.1349  0.2441  1
  H  H4  2  0.0623  0.1216  0.6514  1
  H  H5  2  0.2822  0.1154  0.8918  1
  H  H6  2  0.7151  0.3877  0.4890  1
  H  H7  2  0.9454  0.4773  0.8507  1
  H  H8  2  0.9521  0.2979  0.4778  1
  H  H9  2  0.9545  0.4131  0.0365  1
  C  C10  2  0.0892  0.0362  0.7564  1
  C  C11  2  0.2756  0.4717  0.9959  1
  C  C12  2  0.4160  0.3967  0.5726  1
  C  C13  2  0.5866  0.1036  0.1114  1
  C  C14  2  0.7279  0.0259  0.5983  1
  C  C15  2  0.9109  0.4684  0.4481  1
  O  O16  2  0.2200  0.4740  0.3663  1
  O  O17  2  0.2299  0.3127  0.0636  1
  O  O18  2  0.2492  0.0214  0.8062  1
  O  O19  2  0.4639  0.4231  0.7086  1
  O  O20  2  0.4757  0.2742  0.4936  1
  O  O21  2  0.5276  0.2272  0.0060  1
  O  O22  2  0.5376  0.0754  0.2253  1
  O  O23  2  0.7499  0.4667  0.4126  1
  O  O24  2  0.7718  0.1878  0.6847  1
  O  O25  2  0.7861  0.0336  0.9963  1
]