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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031461.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_4031461
loop_
_publ_author_name
'Hall, J.R.'
'Johnson, R.A.'
'Kennard, C.H.L.'
'Skelton, B.W.'
'Smith, G.'
'White, A.H.'
_publ_section_title
;
 Crystal structure, and the Infrared and Raman spectra, of potassium
 hydroxylamine-N,O-disulphonate K2 (O3 S O N H S O3), and of potassium
 hydroxylaminetrisulphonate sesquihydrate K3 (O3 S O N (S O3)2) (H2 O)1.5
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              2199
_journal_page_last               2207
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'H K2 N O7 S2'
_chemical_name_systematic        'K2 (O3 S O N H S O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.49
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.009
_cell_length_b                   10.04
_cell_length_c                   7.483
_cell_volume                     779.706
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Hall_JCDTBI_1980_825.cif
_cod_data_source_block           H1K2N1O7S2
_cod_original_cell_volume        779.7057
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H1 K2 N1 O7 S2'
_cod_database_code               4031461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
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
O6 O-2 0.3512 0.031 0.9767 1 0.0
O1 O-2 0.0948 0.1333 0.6958 1 0.0
K1 K+1 0.312 0.0933 0.3468 1 0.0
H1 H+1 0.09 -0.035 0.652 1 0.0
O3 O-2 0.261 0.2612 0.6123 1 0.0
S1 S+6 0.1237 0.2448 0.5565 1 0.0
O2 O-2 0.0668 0.1925 0.3663 1 0.0
N1 N-1 0.1568 0.0076 0.6831 1 0.0
S2 S+6 0.2337 -0.0442 0.9097 1 0.0
O5 O-2 0.1489 -0.0183 0.0179 1 0.0
O4 O-2 0.0555 0.3553 0.6009 1 0.0
K2 K+1 0.4848 0.2525 0.9548 1 0.0
O7 O-2 0.2506 -0.1835 0.8787 1 0.0
