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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/7/03/65/7036538.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_7036538
loop_
_publ_author_name
'Allan, D.R.'
'Clark, S.J.'
'Dawson, A.'
'McGregor, P.'
'Parsons, S.'
_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           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.17
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.905
_cell_length_b                   4.591
_cell_length_c                   8.749
_cell_volume                     301.685
_citation_journal_id_ASTM        JCSDAA
_cod_data_source_file            Allan_JCSDAA_2002_697.cif
_cod_data_source_block           H2O4S1
_cod_original_cell_volume        301.6846
_cod_original_formula_sum        'H2 O4 S1'
_cod_database_code               7036538
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
O4 O-2 0.1861 0.341 0.1272 1 0.0
O2 O-2 0.3348 -0.0625 0.0524 1 0.0
H1 H+1 0.1432 0.65 0.1806 1 0.0
O1 O-2 0.1196 0.8646 0.1958 1 0.0
S1 S+6 0.2679 0.068 0.184 1 0.0
O3 O-2 0.4105 0.0677 0.3344 1 0.0
H2 H+1 0.4371 0.791 0.0952 1 0.0
