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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015096.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_9015096
loop_
_publ_author_name
'Zema, M.'
'Callegari, A. M.'
'Tarantino, S. C.'
'Gasparini, E.'
'Ghigna, P.'
_publ_section_title
;
 Thermal expansion of alunite up to dehydroxylation
 and collapse of the crystal structure
 Note: T = 100 C
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              613
_journal_page_last               623
_journal_paper_doi               10.1180/minmag.2012.076.3.12
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        Hungary
_chemical_formula_sum            'Al2.925 H6.147 K0.876 Na0.071 O14.049 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                   6.9771
_cell_length_b                   6.9771
_cell_length_c                   17.360
_cell_formula_units_Z            3
_cell_volume                     731.864
_database_code_amcsd             0018985
_exptl_crystal_density_diffrn    2.790
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K.876 Na.071 H6.147 O14.049 Al2.925 S2'
_cod_database_code               9015096
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
KA K 0.00000 0.00000 0.00000 0.87600 0.01600
NaA Na 0.00000 0.00000 0.00000 0.07100 0.01600
HA H 0.00000 0.00000 0.00000 0.14700 0.01600
OA O 0.00000 0.00000 0.00000 0.04900 0.01600
Al Al 0.00000 0.50000 0.50000 0.97500 0.00700
S S 0.00000 0.00000 0.30257 1.00000 0.00800
O1 O 0.00000 0.00000 0.38589 1.00000 0.01300
O2 O 0.21840 -0.21840 -0.06021 1.00000 0.01100
O3 O 0.12598 -0.12598 0.14029 1.00000 0.01000
H H 0.18300 -0.18300 0.10900 1.00000 0.03400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018985
