data_[K16Mn8H64S16O96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  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 [22.4423]
_cell_length_b [9.6238]
_cell_length_c [12.1303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2MnH8(SO6)2]
_chemical_formula_sum '[K16 Mn8 H64 S16 O96]'
_cell_volume [2323.1261]
_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  0.1206  0.4829  0.7012  1
  K  K1  8  0.1281  0.0094  0.7084  1
  Mn  Mn2  4  0.0000  0.2492  0.2500  1
  Mn  Mn3  4  0.2500  0.2500  0.0000  1
  H  H4  8  0.0194  0.0377  0.8260  1
  H  H5  8  0.0196  0.4630  0.8260  1
  H  H6  8  0.1332  0.3892  0.9665  1
  H  H7  8  0.1344  0.1079  0.9702  1
  H  H8  8  0.1383  0.2295  0.4598  1
  H  H9  8  0.1412  0.2580  0.3333  1
  H  H10  8  0.1940  0.0010  0.5209  1
  H  H11  8  0.1946  0.4924  0.0239  1
  S  S12  8  0.0226  0.2474  0.9792  1
  S  S13  8  0.2402  0.2586  0.7020  1
  O  O14  8  0.0301  0.2496  0.1078  1
  O  O15  8  0.0488  0.2433  0.6150  1
  O  O16  8  0.0557  0.3762  0.9629  1
  O  O17  8  0.0584  0.1208  0.9667  1
  O  O18  8  0.1101  0.2524  0.3706  1
  O  O19  8  0.1750  0.4159  0.9620  1
  O  O20  8  0.1769  0.0826  0.9675  1
  O  O21  8  0.1866  0.2707  0.2439  1
  O  O22  8  0.2003  0.1573  0.6001  1
  O  O23  8  0.2171  0.2442  0.7996  1
  O  O24  8  0.2266  0.4030  0.6530  1
  O  O25  4  0.0000  0.0215  0.2500  1
  O  O26  4  0.0000  0.4775  0.2500  1
]