data_[Fe4S4O32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4544]
_cell_length_b [8.5119]
_cell_length_c [12.3828]
_cell_angle_alpha [104.4428]
_cell_angle_beta [95.4371]
_cell_angle_gamma [90.0219]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeSO8]
_chemical_formula_sum '[Fe4 S4 O32]'
_cell_volume [655.6308]
_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  2  0.1555  0.9006  0.9292  1
  Fe  Fe1  2  0.2674  0.9015  0.2719  1
  S  S2  2  0.0620  0.8197  0.6437  1
  S  S3  2  0.4440  0.2217  0.9330  1
  O  O4  2  0.0200  0.7440  0.9651  1
  O  O5  2  0.0226  0.0058  0.3512  1
  O  O6  2  0.0511  0.7951  0.2020  1
  O  O7  2  0.1001  0.2975  0.4154  1
  O  O8  2  0.1246  0.7989  0.7583  1
  O  O9  2  0.1287  0.0535  0.0793  1
  O  O10  2  0.2521  0.8185  0.5875  1
  O  O11  2  0.3095  0.0746  0.8804  1
  O  O12  2  0.3318  0.3688  0.9679  1
  O  O13  2  0.3493  0.4937  0.2627  1
  O  O14  2  0.3513  0.0683  0.2478  1
  O  O15  2  0.3685  0.3512  0.6686  1
  O  O16  2  0.3846  0.8444  0.3809  1
  O  O17  2  0.4195  0.7526  0.1558  1
  O  O18  2  0.4227  0.8111  0.9685  1
  O  O19  2  0.4562  0.4940  0.7103  1
]