data_[Fe2H4C8N8Cl12O2]
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 [Pba2]
_cell_length_a [9.6183]
_cell_length_b [12.2173]
_cell_length_c [7.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [FeH2C4N4Cl6O]
_chemical_formula_sum '[Fe2 H4 C8 N8 Cl12 O2]'
_cell_volume [835.7818]
_cell_formula_units_Z [2]
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  0.0000  0.0011  1
  H  H1  4  0.0336  0.4418  0.5324  1
  C  C2  4  0.1333  0.3307  0.0529  1
  C  C3  4  0.2307  0.1748  0.4915  1
  N  N4  4  0.0768  0.3543  0.9108  1
  N  N5  4  0.2159  0.0790  0.5010  1
  Cl  Cl6  4  0.0789  0.8804  0.7660  1
  Cl  Cl7  4  0.0854  0.8780  0.2344  1
  Cl  Cl8  4  0.2150  0.0891  0.9961  1
  O  O9  2  0.0000  0.5000  0.6142  1
]