data_[S12N8O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.3487]
_cell_length_b [6.9542]
_cell_length_c [7.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [S3(NO7)2]
_chemical_formula_sum '[S12 N8 O56]'
_cell_volume [902.0514]
_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
[
  S  S0  4  0.1533  0.3369  0.8002  1
  S  S1  4  0.3393  0.0599  0.1036  1
  S  S2  4  0.4947  0.1986  0.2130  1
  N  N3  4  0.1397  0.1490  0.2912  1
  N  N4  4  0.3724  0.4125  0.5826  1
  O  O5  4  0.0022  0.1709  0.5665  1
  O  O6  4  0.0629  0.4439  0.7545  1
  O  O7  4  0.0767  0.1742  0.2585  1
  O  O8  4  0.1532  0.2171  0.9641  1
  O  O9  4  0.1544  0.2257  0.6327  1
  O  O10  4  0.1949  0.4878  0.3286  1
  O  O11  4  0.2016  0.1103  0.3230  1
  O  O12  4  0.3015  0.2883  0.5928  1
  O  O13  4  0.3252  0.1416  0.7278  1
  O  O14  4  0.3268  0.2130  0.2265  1
  O  O15  4  0.3540  0.4661  0.9642  1
  O  O16  4  0.4282  0.3662  0.6921  1
  O  O17  4  0.4340  0.0342  0.1228  1
  O  O18  4  0.4790  0.2672  0.3856  1
]