#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117911
loop_
_publ_author_name
'Flanagan, J.'
'Griffith, W.P.'
'Skapski, A.C.'
_publ_section_title
;
 The active principle of Caro's acid, (HS O5)(-): X-ray crystal structure
 of K H S O4 (H2 O)
;
_journal_name_full
;
Journal of the Chemical Society. Chemical Communications (1972-)
;
_journal_page_first              1574
_journal_page_last               1575
_journal_volume                  1984
_journal_year                    1984
_chemical_formula_sum            'H3 K O6 S'
_chemical_name_systematic        'K (H S O3 (O2)) (H2 O)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.392
_cell_length_b                   7.701
_cell_length_c                   7.498
_cell_volume                     1061.865
_citation_journal_id_ASTM        JCCCAT
_cod_data_source_file            Flanagan_JCCCAT_1984_340.cif
_cod_data_source_block           H3K1O6S1
_cod_original_formula_sum        'H3 K1 O6 S1'
_cod_database_code               7117911
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S1 S+6 0.3473 0.1409 0.1457 1 0.0
O5 O-1 0.409 0.3753 -0.0324 1 0.0
O3 O-2 0.4303 0.7706 0.048 1 0.0
O2 O-2 0.3154 0.274 0.2535 1 0.0
K1 K+1 0.3194 0.6222 0.1244 1 0.0
O1 O-2 0.418 0.086 0.2104 1 0.0
O4 O-1 0.3605 0.2259 -0.0506 1 0.0
O6 O-2 0.2991 0.0025 0.0942 1 0.0
