#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016392.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_9016392
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 = 400 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            'Al2.892 H6 K0.876 Na0.071 O14 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                   6.9897
_cell_length_b                   6.9897
_cell_length_c                   17.574
_cell_volume                     743.564
_database_code_amcsd             0018988
_exptl_crystal_density_diffrn    2.734
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K.876 Na.071 Al2.892 S2 O14 H6'
_cod_database_code               9016392
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 0.03200 0.00000 0.02000 0.01600 0.00000 0.00000
NaA 0.03200 0.00000 0.02000 0.01600 0.00000 0.00000
Al 0.00800 0.01000 0.01700 0.00400 0.00000 0.00000
S 0.01400 0.00000 0.01500 0.00700 0.00000 0.00000
O1 0.02900 0.00000 0.01400 0.01500 0.00000 0.00000
O2 0.02400 0.02400 0.02000 0.01700 0.00100 0.00100
O3 0.01300 0.01300 0.02400 0.00500 0.00200 0.00200
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
KA 0.00000 0.00000 0.00000 0.87600 0.02800
NaA 0.00000 0.00000 0.00000 0.07100 0.02800
Al 0.00000 0.50000 0.50000 0.96400 0.01200
S 0.00000 0.00000 0.30142 1.00000 0.01400
O1 0.00000 0.00000 0.38341 1.00000 0.02400
O2 0.21866 -0.21866 -0.06115 1.00000 0.02100
O3 0.12616 -0.12616 0.14040 1.00000 0.01700
H 0.18380 -0.18380 0.11110 1.00000 0.04800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018988