data_[K4Fe12H4C44O44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4748]
_cell_length_b [9.1982]
_cell_length_c [15.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFe3H(CO)11]
_chemical_formula_sum '[K4 Fe12 H4 C44 O44]'
_cell_volume [1786.9800]
_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
[
  K  K0  4  0.2905  0.1881  0.4772  1
  Fe  Fe1  4  0.1307  0.6956  0.2180  1
  Fe  Fe2  4  0.2888  0.7290  0.6018  1
  Fe  Fe3  4  0.3636  0.6982  0.2586  1
  H  H4  4  0.3486  0.6585  0.6934  1
  C  C5  4  0.0066  0.7319  0.1491  1
  C  C6  4  0.0831  0.6468  0.3205  1
  C  C7  4  0.1361  0.5081  0.1829  1
  C  C8  4  0.1548  0.6151  0.7469  1
  C  C9  4  0.1995  0.6679  0.0259  1
  C  C10  4  0.2336  0.5499  0.5825  1
  C  C11  4  0.3337  0.5436  0.3230  1
  C  C12  4  0.3514  0.5895  0.1511  1
  C  C13  4  0.3634  0.6583  0.8358  1
  C  C14  4  0.4052  0.7076  0.5452  1
  C  C15  4  0.4923  0.1797  0.2338  1
  O  O16  4  0.0518  0.6139  0.3845  1
  O  O17  4  0.0742  0.2469  0.8938  1
  O  O18  4  0.1332  0.1124  0.6607  1
  O  O19  4  0.1490  0.5936  0.9756  1
  O  O20  4  0.1584  0.0063  0.2678  1
  O  O21  4  0.2056  0.0681  0.0630  1
  O  O22  4  0.3192  0.0569  0.8660  1
  O  O23  4  0.3690  0.0302  0.6250  1
  O  O24  4  0.3716  0.5625  0.8853  1
  O  O25  4  0.3992  0.1654  0.2290  1
  O  O26  4  0.4843  0.6973  0.5121  1
]