data_[K16Mg8H64S16O96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.6312]
_cell_length_b [9.2818]
_cell_length_c [11.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2MgH8(SO6)2]
_chemical_formula_sum '[K16 Mg8 H64 S16 O96]'
_cell_volume [2081.7386]
_cell_formula_units_Z [8]
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
[
  K  K0  8  0.1181  0.4814  0.2032  1
  K  K1  8  0.1271  0.0053  0.2138  1
  Mg  Mg2  4  0.0000  0.2493  0.7500  1
  Mg  Mg3  4  0.2500  0.2500  0.5000  1
  H  H4  8  0.0211  0.0320  0.3290  1
  H  H5  8  0.0213  0.4678  0.3288  1
  H  H6  8  0.1327  0.3853  0.4645  1
  H  H7  8  0.1350  0.2258  0.9617  1
  H  H8  8  0.1359  0.1105  0.4729  1
  H  H9  8  0.1381  0.2621  0.8320  1
  H  H10  8  0.1970  0.4887  0.5269  1
  H  H11  8  0.1981  0.0008  0.0259  1
  S  S12  8  0.0222  0.2453  0.4771  1
  S  S13  8  0.2412  0.2586  0.2025  1
  O  O14  8  0.0278  0.2473  0.6079  1
  O  O15  8  0.0500  0.2398  0.1229  1
  O  O16  8  0.0568  0.3792  0.4618  1
  O  O17  8  0.0606  0.1156  0.4663  1
  O  O18  8  0.1057  0.2559  0.8708  1
  O  O19  8  0.1772  0.4096  0.4623  1
  O  O20  8  0.1812  0.0881  0.4729  1
  O  O21  8  0.1839  0.2734  0.7441  1
  O  O22  8  0.1995  0.1589  0.0943  1
  O  O23  8  0.2170  0.2408  0.3026  1
  O  O24  8  0.2288  0.4103  0.1573  1
  O  O25  4  0.0000  0.0293  0.7500  1
  O  O26  4  0.0000  0.4703  0.7500  1
]