data_[Fe4H36S8O48]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7649]
_cell_length_b [18.3693]
_cell_length_c [5.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeH9(SO6)2]
_chemical_formula_sum '[Fe4 H36 S8 O48]'
_cell_volume [997.2919]
_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  0.0000  0.0000  0.0000  1
  H  H1  8  0.0747  0.1026  0.6846  1
  H  H2  8  0.0869  0.5973  0.3361  1
  H  H3  8  0.1690  0.7050  0.0530  1
  H  H4  8  0.1868  0.2063  0.9975  1
  H  H5  4  0.0053  0.7500  0.0641  1
  S  S6  8  0.2362  0.0887  0.2880  1
  O  O7  8  0.0096  0.5920  0.2223  1
  O  O8  8  0.0935  0.0608  0.2468  1
  O  O9  8  0.1763  0.5230  0.8358  1
  O  O10  8  0.2125  0.6284  0.5761  1
  O  O11  8  0.2281  0.1356  0.5045  1
  O  O12  4  0.1161  0.7500  0.0992  1
  O  O13  4  0.1336  0.2500  0.9508  1
]