data_[Fe6C24N12O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.8391]
_cell_length_b [10.1825]
_cell_length_c [7.6956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [FeC4N2O9]
_chemical_formula_sum '[Fe6 C24 N12 O54]'
_cell_volume [1397.8632]
_cell_formula_units_Z [6]
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  0.1906  0.8072  0.0283  1
  Fe  Fe1  2  0.0000  0.3821  0.0000  1
  C  C2  4  0.0297  0.3709  0.5999  1
  C  C3  4  0.0437  0.6542  0.9993  1
  C  C4  4  0.1531  0.2413  0.9894  1
  C  C5  4  0.1815  0.7754  0.5922  1
  C  C6  4  0.1955  0.8476  0.4173  1
  C  C7  4  0.1961  0.1075  0.0035  1
  N  N8  4  0.0008  0.0010  0.2543  1
  N  N9  4  0.1508  0.5660  0.6964  1
  N  N10  4  0.1664  0.4836  0.2793  1
  O  O11  4  0.0097  0.3802  0.2674  1
  O  O12  4  0.0713  0.5394  0.0006  1
  O  O13  4  0.0798  0.7608  0.9956  1
  O  O14  4  0.0824  0.2440  0.9931  1
  O  O15  4  0.0953  0.3670  0.5589  1
  O  O16  4  0.1238  0.1215  0.4996  1
  O  O17  4  0.1530  0.6455  0.5657  1
  O  O18  4  0.1610  0.9999  0.0123  1
  O  O19  4  0.1817  0.7784  0.2801  1
  O  O20  4  0.1952  0.8182  0.7359  1
  O  O21  4  0.1965  0.3396  0.9746  1
  O  O22  4  0.2196  0.9605  0.4285  1
  O  O23  4  0.2332  0.6219  0.9961  1
  O  O24  2  0.0000  0.7548  0.5000  1
]