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 [Pmc2_1]
_cell_length_a [3.0238]
_cell_length_b [4.6526]
_cell_length_c [10.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe4 H4 O8]'
_cell_volume [140.8569]
_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  0.0000  0.2936  0.6498  1.0
  Fe  Fe1  2  0.5000  0.2035  0.3610  1.0
  H  H2  2  0.0000  0.3448  0.9389  1.0
  H  H3  2  0.5000  0.1530  0.0954  1.0
  O  O4  2  0.0000  0.0453  0.8028  1.0
  O  O5  2  0.0000  0.4478  0.4603  1.0
  O  O6  2  0.5000  0.0463  0.5587  1.0
  O  O7  2  0.5000  0.4546  0.2053  1.0
]