data_[K8Fe6C12S4O40]
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
  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 [P2_1/c]
_cell_length_a [13.4772]
_cell_length_b [5.4930]
_cell_length_c [12.6574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Fe3C6(SO10)2]
_chemical_formula_sum '[K8 Fe6 C12 S4 O40]'
_cell_volume [928.1648]
_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
[
  K  K0  4  0.0414  0.6305  0.6471  1
  K  K1  4  0.3731  0.5393  0.7398  1
  Fe  Fe2  4  0.2252  0.2132  0.9672  1
  Fe  Fe3  2  0.5000  0.0000  0.5000  1
  C  C4  4  0.1664  0.7071  0.9543  1
  C  C5  4  0.2830  0.7147  0.9814  1
  C  C6  4  0.4940  0.0016  0.9384  1
  S  S7  4  0.1933  0.1047  0.7108  1
  O  O8  4  0.0848  0.1284  0.7129  1
  O  O9  4  0.1220  0.5891  0.4543  1
  O  O10  4  0.1241  0.5038  0.9360  1
  O  O11  4  0.2209  0.6491  0.1897  1
  O  O12  4  0.2243  0.2258  0.1283  1
  O  O13  4  0.2523  0.1903  0.8129  1
  O  O14  4  0.3226  0.5816  0.5046  1
  O  O15  4  0.3318  0.5165  0.9776  1
  O  O16  4  0.4828  0.2063  0.8917  1
  O  O17  4  0.4978  0.7019  0.3913  1
]