data_global
_chemical_name_mineral 'Mercallite'
loop_
_publ_author_name
'Cotton F A'
'Frenz B A'
'Hunter D L'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 302
_journal_page_last 304
_publ_section_title
;
 The structure of potassium hydrogensulfate
 Note: y(O23), z(H1), x(H2) corrected
;
_database_code_amcsd 0009528
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K S O4 H'
_cell_length_a 8.412
_cell_length_b 9.800
_cell_length_c 18.9570
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1562.770
_exptl_crystal_density_diffrn      2.315
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1   0.38240   0.18060   0.12496 ?
K2  -0.12270   0.31970   0.11841 ?
S1   0.25430   0.42270   0.00266 ?
S2  -0.01920   0.01670   0.20600 ?
O11   0.29010   0.57930   0.00160 ?
O12   0.40790   0.35210   0.00320 ?
O13   0.16690   0.39670  -0.06130 ?
O14   0.16570   0.39870   0.06650 ?
O21   0.06070  -0.00120   0.27410 ?
O22  -0.16250   0.11280   0.22230 ?
O23  -0.08120  -0.10800   0.17840 ?
O24   0.07670   0.09460   0.15790 ?
H1   0.37300   0.60100   0.00400   0.02026
H2   0.27200   0.06500   0.27200   0.05066
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.02151 0.03114 0.02367 -0.00125 0.00008 0.00188
K2 0.02115 0.02579 0.02203 -0.00042 0.00000 -0.00085
S1 0.01219 0.02092 0.02003 -0.00125 0.00000 -0.00056
S2 0.01326 0.02725 0.01984 0.00167 -0.00097 0.00056
O11 0.01470 0.02189 0.03459 -0.00042 -0.00242 0.00094
O12 0.01506 0.02141 0.03459 0.00376 0.00032 0.00188
O13 0.02975 0.03357 0.02913 -0.00125 -0.01131 -0.00659
O14 0.02760 0.03649 0.03277 -0.00125 0.01373 0.00094
O21 0.02509 0.05109 0.02731 -0.00501 -0.00727 0.01506
O22 0.01685 0.02919 0.03459 0.00084 0.00404 -0.00188
O23 0.02832 0.03454 0.05644 0.00125 -0.00566 -0.01506
O24 0.02151 0.05303 0.02731 -0.00209 0.00566 0.00941