#------------------------------------------------------------------------------
#$Date: 2023-03-24 16:37:27 +0000 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007745.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_9007745
loop_
_publ_author_name
'Itoh, K.'
'Ukeda, T.'
'Ozaki, T.'
'Nakamura, E.'
_publ_section_title
;
 Redetermination of the structure of caesium hydrogensulfate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              358
_journal_page_last               361
_journal_paper_doi               10.1107/S0108270189007249
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     CsHSO4
_chemical_formula_sum            'Cs H O4 S'
_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                 119.39
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.214
_cell_length_b                   5.809
_cell_length_c                   10.984
_cell_volume                     456.651
_database_code_amcsd             0010105
_exptl_crystal_density_diffrn    3.345
_cod_depositor_comments
;
  Z value inserted to be consistent with given formula
                               Miguel.
;
_cod_original_formula_sum        'Cs S O4 H'
_cod_database_code               9007745
_amcsd_formula_title             CsHSO4
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
Cs 0.28808 0.74303 0.15233 0.02340
S 0.24590 0.23590 0.39740 0.01840
O1 0.30080 0.24800 0.29170 0.03200
O2 0.39290 0.24040 0.53920 0.03400
O3 0.11580 0.04440 0.37070 0.03300
O4 0.13040 0.45990 0.38200 0.03400
H -0.02600 0.49400 0.27600 0.00500