#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007742
loop_
_publ_author_name
'Bartmann, K.'
'Mootz, D.'
_publ_section_title
;
 Structures of two strong Bronsted acids: (I) fluorosulfuric
 acid and (II) trifluoromethanesulfonic acid
 Sample: T = 173 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              319
_journal_page_last               320
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C H F3 O3 S'
_chemical_name_mineral           CF3SO2(OH)
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.21
_cell_angle_gamma                90
_cell_length_a                   4.947
_cell_length_b                   11.260
_cell_length_c                   8.457
_cell_volume                     465.009
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    2.144
_[local]_cod_chemical_formula_sum_orig 'S F3 O3 C H'
_cod_database_code               9007742
_amcsd_database_code             AMCSD#0009831
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S 0.06158 0.70125 0.26377 0.02040
F1 -0.21100 0.52930 0.36580 0.04160
F2 -0.28320 0.55200 0.11100 0.04740
F3 0.09160 0.47280 0.22660 0.04730
O1 0.16970 0.71490 0.10460 0.02830
O2 0.29400 0.68780 0.38620 0.03450
O3 -0.14870 0.78340 0.27920 0.03290
C -0.09540 0.55340 0.23970 0.02710
H 0.04900 0.76000 0.02100 0.09600