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#$Date: 2025-08-21 16:10:22 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/65/7036539.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_7036539
loop_
_publ_author_name
'Allan, D.R.'
'Dawson, A.'
'Clark, S.J.'
'Parsons, S.'
'McGregor, P.'
_publ_section_title
;
 Comparison of the high-pressure and low-temperature structures of
 sulfuric acid
;
_journal_name_full
'Journal of the Chemical Society. Dalton Transactions'
_journal_page_first              1867
_journal_page_last               1871
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'H2 O4 S'
_chemical_name_systematic        'H2 (S O4)'
_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                 110.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.087
_cell_length_b                   5.007
_cell_length_c                   8.899
_cell_volume                     337.582
_citation_journal_id_ASTM        JCSDAA
_cod_data_source_file            Allan_JCSDAA_2002_698.cif
_cod_data_source_block           H2O4S1
_cod_original_cell_volume        337.5816
_cod_original_formula_sum        'H2 O4 S1'
_cod_database_code               7036539
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
H1 H+1 0.1444 0.3411 0.1461 1 0.0
O1 O-2 0.8416 -0.0664 0.1744 1 0.0
S1 S+6 0 0.0761 0.25 1 0.0
O2 O-2 0.0212 0.2661 0.1203 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1118
