data_[Fe18S18O54]
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 [R-3]
_cell_length_a [12.7088]
_cell_length_b [12.7088]
_cell_length_c [7.7446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeSO3]
_chemical_formula_sum '[Fe18 S18 O54]'
_cell_volume [1083.2711]
_cell_formula_units_Z [18]
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  18  0.0476  0.2735  0.0834  1
  S  S1  18  0.0117  0.1665  0.6925  1
  O  O2  18  0.0183  0.7357  0.3709  1
  O  O3  18  0.0371  0.8577  0.1188  1
  O  O4  18  0.0878  0.8496  0.7203  1
]