#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010877.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_9010877
loop_
_publ_author_name
'Majzlan, J.'
'Speziale, S.'
'Duffy, T. S.'
'Burns, P. C.'
_publ_section_title
;
 Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              567
_journal_page_last               573
_journal_paper_doi               10.1007/s00269-006-0104-z
_journal_volume                  33
_journal_year                    2006
_chemical_formula_sum            'Al2.967 H6 K0.805 Na0.132 O14.063 S2'
_chemical_name_mineral           Alunite
_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                   6.9741
_cell_length_b                   6.9741
_cell_length_c                   17.190
_cell_formula_units_Z            3
_cell_volume                     724.074
_database_code_amcsd             0009047
_exptl_crystal_density_diffrn    2.819
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'S2 Al2.967 O14.063 K.805 Na.132 H6'
_cod_database_code               9010877
loop_
_space_group_symop_operation_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
S 0.00000 0.00000 0.30380 1.00000 0.00660
Al 0.00000 0.50000 0.50000 0.98900 0.00680
O1 0.00000 0.00000 0.38820 1.00000 0.01100
O2 0.21820 -0.21820 -0.05910 1.00000 0.00990
O3 0.12580 -0.12580 0.14000 1.00000 0.00860
K 0.00000 0.00000 0.00000 0.80500 0.01400
Na 0.00000 0.00000 0.00000 0.13200 0.01400
O4 0.00000 0.00000 0.00000 0.06300 0.01400
H 0.17800 -0.17800 0.11800 1.00000 0.03320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009047
