#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011152
loop_
_publ_author_name
'Cotton, F. A.'
'Frenz, B. A.'
'Hunter, D. L.'
_publ_section_title
;
 The structure of potassium hydrogensulfate
 Note: y(O23), z(H1), x(H2) corrected
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              302
_journal_page_last               304
_journal_paper_doi               10.1107/S0567740875002580
_journal_volume                  31
_journal_year                    1975
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H K O4 S'
_chemical_name_mineral           Mercallite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.412
_cell_length_b                   9.800
_cell_length_c                   18.9570
_cell_volume                     1562.770
_database_code_amcsd             0009528
_exptl_crystal_density_diffrn    2.315
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'K S O4 H'
_cod_database_code               9011152
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009528
