#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/92/9009284.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_9009284
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_compound_source        'Montioni, Toscana, Italy'
_chemical_formula_sum            'Al3 H6 K 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_formula_units_Z            3
_cell_length_a                   7.020
_cell_length_b                   7.020
_cell_length_c                   17.223
_cell_volume                     735.045
_database_code_amcsd             0014755
_exptl_crystal_density_diffrn    2.807
_cod_original_cell_volume        735.044
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K Al3 S2 O14 H6'
_cod_database_code               9009284
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
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
O-h 0.00511 0.00511 0.00977 0.00198 0.00122 -0.00122
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.00000 0.00000 0.01229 K 0
Al 0.00000 0.50000 0.50000 0.00481 Al 0
S 0.00000 0.00000 0.30290 0.00595 S 0
O1 0.00000 0.00000 0.38715 0.00887 O 0
O2 0.21788 -0.21788 -0.05998 0.00760 O 0
O-h 0.12587 -0.12587 0.14256 0.00697 O 0
H 0.17400 -0.17400 0.12000 0.01697 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:42:38+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:15+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014755
