data_[H16C16S16N16Cl16O48F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [10.5832]
_cell_length_b [10.5832]
_cell_length_c [16.1697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [HCSNClO3F]
_chemical_formula_sum '[H16 C16 S16 N16 Cl16 O48 F16]'
_cell_volume [1811.0562]
_cell_formula_units_Z [16]
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
[
  H  H0  16  0.1362  0.3252  0.1026  1
  C  C1  16  0.1435  0.1666  0.0267  1
  S  S2  16  0.1034  0.1561  0.7159  1
  N  N3  16  0.1383  0.2927  0.0419  1
  Cl  Cl4  16  0.1203  0.3412  0.6887  1
  O  O5  16  0.0181  0.3637  0.4983  1
  O  O6  16  0.0872  0.3520  0.8957  1
  O  O7  16  0.1123  0.3371  0.2121  1
  F  F8  16  0.1021  0.3745  0.3475  1
]