data_[Fe18S18O180]
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 [22.7762]
_cell_length_b [22.7762]
_cell_length_c [7.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FeSO10]
_chemical_formula_sum '[Fe18 S18 O180]'
_cell_volume [3520.8736]
_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  0.0018  0.7215  0.9896  1
  S  S1  18  0.0733  0.2582  0.6751  1
  O  O2  18  0.0000  0.0582  0.5373  1
  O  O3  18  0.0003  0.5665  0.6923  1
  O  O4  18  0.0030  0.6957  0.7658  1
  O  O5  18  0.0072  0.9460  0.9618  1
  O  O6  18  0.0225  0.2373  0.8207  1
  O  O7  18  0.0325  0.2153  0.1405  1
  O  O8  18  0.0368  0.2184  0.5253  1
  O  O9  18  0.0788  0.5085  0.8616  1
  O  O10  18  0.0838  0.5475  0.3884  1
  O  O11  18  0.1052  0.8798  0.2831  1
]