#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/23/9012350.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_9012350
loop_
_publ_author_name
'Schukow, H.'
'Breitinger, D. K.'
'Zeiske, T.'
'Kubanek, F.'
'Mohr, J.'
'Schwab, R. G.'
_publ_section_title
;Localization of hydrogen and content of oxonium cations in alunite via
 neutron diffraction Locality: synthetic Sample: T = 2 K
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1047
_journal_page_last               1050
_journal_paper_doi
10.1002/(SICI)1521-3749(199906)625:6<1047::AID-ZAAC1047>3.0.CO;2-F
_journal_volume                  625
_journal_year                    1999
_chemical_formula_structural     KAl3(SO4)2(OD)6
_chemical_formula_sum            'Al3 D12 K0.875 O14.125 S2'
_chemical_name_mineral           'Alunite (deuterated)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.943
_cell_length_b                   6.943
_cell_length_c                   17.227
_cell_formula_units_Z            3
_cell_volume                     719.175
_diffrn_ambient_temperature      2
_exptl_crystal_density_diffrn    2.975
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K.875 Al3 S2 O14.125 D12'
_cod_database_code               9012350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.00000 0.87500 0.00722
Al 0.50000 0.00000 0.50000 1.00000 0.00874
S 0.00000 0.00000 0.30353 1.00000 0.00481
O-hyd1 0.00000 0.00000 0.00000 0.12500 0.01064
O2 0.00000 0.00000 0.38667 1.00000 0.01089
O3 0.21911 -0.21911 -0.05952 1.00000 0.00760
O4 0.12501 -0.12501 0.14208 1.00000 0.00722
D 0.19506 0.19506 0.11278 1.00000 0.01938
_database_code_amcsd 0015817
