#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$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_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
KA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
NaA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
HA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
OA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
Al 0.00400 0.00600 0.01000 0.00200 0.00000 0.00000
S 0.00800 0.00000 0.00900 0.00400 0.00000 0.00000
O1 0.01600 0.00000 0.00900 0.00800 0.00000 0.00000
O2 0.01300 0.01300 0.01200 0.01000 0.00000 0.00000
O3 0.00700 0.00700 0.01500 0.00300 0.00100 0.00100
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