#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/13/2101351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101351
loop_
_publ_author_name
'Haile, S. M.'
'Kreuer, K.-D.'
'Maier, J.'
_publ_section_title
;
 Structure of Cs₃(HSO₄)₂(H₂PO₄) -- a new compound with a
 superprotonic phase transition
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              680
_journal_page_last               687
_journal_paper_doi               10.1107/S0108768195005684
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cs3 H4 O12 P S2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.536(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.546(3)
_cell_length_b                   7.8798(10)
_cell_length_c                   9.1854(17)
_cell_volume                     1390.9(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.7788
_exptl_crystal_density_diffrn    3.295
_cod_data_source_file            du0399.cif
_cod_data_source_block           du0399a
_cod_original_cell_volume        1390.7(4)
_cod_original_formula_sum        'H4 Cs3 O12 P1 S2'
_cod_database_code               2101351
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs1 .31893(2) .13498(5) .40528(4) .03998(13)
Cs2 .32727 -.14553(4) .86607(4) .03707(13)
Cs3 .49681(2) .40789(5) .25988(4) .03644(12)
S1 .16309(7) .1405(2) .06215(15) .0307(3)
S2 .15817(7) -.1324(2) .5803(2) .0326(3)
P .49237(7) -.0815(2) .24896(13) .0268(3)
O1 .5171(2) .0287(5) .1330(4) .0349(8)
O2 .2181(2) -.0206(5) .5972(5) .0484(11)
O3 .4315(2) -.1928(6) .1744(4) .0431(10)
O4 .4473(2) .1993(5) .6777(4) .0416(9)
O5 .4714(2) .0264(5) .3710(4) .0321(8)
O6 .1596(3) -.2471(6) .4457(5) .0517(11)
O7 .1644(2) -.2446(6) .7110(5) .0439(10)
O8 .1719(2) .2376(6) .2065(5) .0432(10)
O9 .0927(2) -.0419(6) .5520(5) .0519(12)
O10 .6420(3) .2411(6) .4411(5) .0505(11)
O11 .2337(2) .0701(6) .0571(5) .0488(11)
O12 .6141(2) .4963(6) .5598(5) .0486(11)
