#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009284
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
'Menchetti S'
'Sabelli C'
_publ_section_title
;
 Crystal chemistry of the alunite series: crystal structure refinement of alunite
 and synthetic jarosite
 Note: none of the reported bond lengths can be reproduced
 Locality: Montioni, Toscana, Italy
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              406
_journal_page_last               417
_journal_volume                  1976
_journal_year                    1976
_chemical_formula_sum            'Al3 H6 K O14 S2'
_[local]_cod_chemical_formula_sum_orig 'K Al3 S2 O14 H6'
_chemical_name_mineral           Alunite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.020
_cell_length_b                   7.020
_cell_length_c                   17.223
_cell_volume                     735.044
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_U_iso_or_equiv
K 0.00000 0.00000 0.00000 0.01229
Al 0.00000 0.50000 0.50000 0.00481
S 0.00000 0.00000 0.30290 0.00595
O1 0.00000 0.00000 0.38715 0.00887
O2 0.21788 -0.21788 -0.05998 0.00760
O-h 0.12587 -0.12587 0.14256 0.00697
H 0.17400 -0.17400 0.12000 0.01697
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
K 0.01389 0.01389 0.00917 0.00695 0.00000 0.00000
Al 0.00339 0.00427 0.00646 0.00170 -0.00027 -0.00011
S 0.00614 0.00614 0.00556 0.00307 0.00000 0.00000
O1 0.01122 0.01122 0.00436 0.00560 0.00000 0.00000
O2 0.00983 0.00983 0.00676 0.00760 -0.00058 0.00058
Oh 0.00511 0.00511 0.00977 0.00198 0.00122 -0.00122