data_[Fe4H4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.0731]
_cell_length_b [4.6516]
_cell_length_c [10.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe4 H4 O8]'
_cell_volume [144.6313]
_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  0.2430  0.7917  0.6449  1.0
  H  H1  4  0.2319  0.1574  0.4164  1.0
  O  O2  4  0.2398  0.9520  0.4460  1.0
  O  O3  4  0.2433  0.4580  0.3049  1.0
]