#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005681.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_2005681
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2665
_journal_page_last 	2668
_publ_section_title
;
Reinvestigation of Crystalline Sulfuric Acid and Oxonium Hydrogensulfate
;
_chemical_formula_iupac 	'(H3 O)(H S O4)'
_chemical_formula_sum 	'H4 O5 S'
_chemical_formula_structural 	'(H3 O)(H S O4)'
_chemical_formula_weight 	116.09
_symmetry_cell_setting 	'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a 	7.0770(10)
_cell_length_b 	6.9550(10)
_cell_length_c 	8.150(2)
_cell_angle_alpha 	90.
_cell_angle_beta 	106.18(3)
_cell_angle_gamma 	90.
_cell_volume 	385.26(12)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	2.002
_cell_measurement_temperature 	160(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 S1 1 0.75032(2) 0.15816(2) 0.04183(2) 0.01100(8)
 O1 1 0.82689(8) 0.06899(8) 0.21041(6) 0.01500(10)
 O2 1 0.61382(8) 0.31432(8) 0.04153(8) 0.01707(11)
 O3 1 0.66823(8) 0.01651(8) -0.08874(6) 0.01629(11)
 O4 1 0.93770(8) 0.24719(9) 0.00759(7) 0.01874(12)
 O5 1 0.72575(8) 0.69970(8) 0.17478(7) 0.01579(11)
 H2 1 0.6083(27) 0.7074(31) 0.1053(28) 0.036(5)
 H1 1 0.8975(25) 0.3144(25) -0.0780(24) 0.024(4)
 H3 1 0.7124(26) 0.6254(32) 0.2663(24) 0.034(5)
 H4 1 0.7562(25) 0.8179(28) 0.1927(24) 0.028(4)
_cod_database_code 2005681