data_[Fe12W4C56S8O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9646]
_cell_length_b [14.8493]
_cell_length_c [9.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3WC14(SO7)2]
_chemical_formula_sum '[Fe12 W4 C56 S8 O56]'
_cell_volume [2391.2530]
_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  8  0.1445  0.1153  0.2121  1
  Fe  Fe1  4  0.1475  0.0000  0.4369  1
  W  W2  4  0.1342  0.5000  0.7520  1
  C  C3  8  0.0665  0.1951  0.2063  1
  C  C4  8  0.1057  0.0936  0.5184  1
  C  C5  8  0.1144  0.4043  0.5844  1
  C  C6  8  0.1480  0.4015  0.9148  1
  C  C7  8  0.1506  0.1200  0.0172  1
  C  C8  8  0.2114  0.2036  0.2772  1
  C  C9  4  0.0233  0.5000  0.7761  1
  C  C10  4  0.2275  0.0000  0.5809  1
  S  S11  4  0.0628  0.0000  0.2219  1
  S  S12  4  0.2250  0.0000  0.2580  1
  O  O13  8  0.0164  0.2443  0.1937  1
  O  O14  8  0.0789  0.1517  0.5790  1
  O  O15  8  0.1004  0.3533  0.4870  1
  O  O16  8  0.1526  0.3460  0.0067  1
  O  O17  8  0.1554  0.1198  0.8910  1
  O  O18  8  0.2485  0.2388  0.6789  1
  O  O19  4  0.0400  0.5000  0.2061  1
  O  O20  4  0.2224  0.5000  0.3245  1
]