#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016965.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_9016965
loop_
_publ_author_name
'Mills, S. J.'
'Nestola, F.'
'Kahlenberg, V.'
'Christy, A. G.'
'Hejny, C.'
'Redhammer, G. J.'
_publ_section_title
;
 Looking for jarosite on Mars: The low-temperature crystal structure of jarosite
 Note: T = 173 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1966
_journal_page_last               1971
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Jaroso Ravine, Sierra Almagrera, Andalusia, Almeria, Spain'
_chemical_formula_sum            'Al0.21 Fe2.79 H6 K O14 S2'
_chemical_name_mineral           Jarosite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   7.2918
_cell_length_b                   7.2918
_cell_length_c                   17.1026
_cell_formula_units_Z            3
_cell_volume                     787.521
_database_code_amcsd             0020097
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    3.130
_cod_data_source_file            inputs/fixed/downloads/05/05596.cif
_cod_data_source_block           05596
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K (Fe2.79 Al.21) S2 O14 H6'
_cod_database_code               9016965
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
K 0.00000 0.00000 0.00000 1.00000 0.00970
Fe 0.50000 0.00000 0.50000 0.93000 0.00310
Al 0.50000 0.00000 0.50000 0.07000 0.00310
S 0.00000 0.00000 0.30903 1.00000 0.00520
O1 0.00000 0.00000 0.60547 1.00000 0.00890
O2 0.22269 -0.22269 -0.05367 1.00000 0.00800
O3 0.12696 -0.12696 0.13533 1.00000 0.00730
H1 0.18900 -0.18900 0.11300 1.00000 0.03600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020097
