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#$Date: 2024-08-07 15:07:28 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008367.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_9008367
loop_
_publ_author_name
'Sabelli, C.'
_publ_section_title
;
 Refinement of the crystal structure of jurbanite, Al(SO4)(OH)*5H2O
 Locality: Cetine mine, Tuscany, Italy
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              33
_journal_page_last               39
_journal_paper_doi               10.1524/zkri.1985.173.1-2.33
_journal_volume                  173
_journal_year                    1985
_chemical_formula_sum            'Al2 H22 O20 S2'
_chemical_name_mineral           Jurbanite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.917
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3965
_cell_length_b                   12.479
_cell_length_c                   8.1549
_cell_volume                     836.054
_exptl_crystal_density_diffrn    1.828
_cod_depositor_comments
;
    Z value inserted and formula changed to consider dinuclear compound
    Renamed water oxygens so that they are recognized as oxygens.
                               miguel
;
_cod_original_formula_sum        'Al S O10 H11'
_cod_database_code               9008367
_database_code_amcsd             0010939
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
_atom_site_type_symbol
Al    0.11580 0.51060  0.15360 0.01596 0 Al
S     0.13580 0.81510  0.78660 0.01748 0 S
O6    0.18990 0.71230  0.72490 0.02888 0 O
O7    0.07890 0.88420  0.63950 0.03217 0 O
O8    0.27730 0.86750  0.89680 0.02622 0 O
O9    0.00690 0.80000  0.87840 0.02419 0 O
O-h1  0.03250 0.40750 -0.00420 0.01684 0 O
Ow12  0.25690 0.41750  0.30030 0.02938 0 O
Ow13  0.19320 0.62880  0.29160 0.02888 0 O
Ow14 -0.03460 0.48140  0.29290 0.01988 0 O
Ow15  0.28900 0.53160  0.03670 0.01773 0 O
Ow10  0.02230 0.80270  0.31430 0.03217 0 O
H1    0.00100 0.34500  0.01300 0.05066 0 H
H21   0.23800 0.40000  0.41000 0.05066 0 H
H22   0.35400 0.38300  0.29000 0.05066 0 H
H31   0.13600 0.68800  0.31000 0.05066 0 H
H32   0.29900 0.64300  0.35400 0.05066 0 H
H41  -0.10000 0.52000  0.35500 0.05066 0 H
H42  -0.09000 0.41000  0.28500 0.05066 0 H
H51   0.39500 0.55700  0.08000 0.05066 0 H
H52   0.32000 0.47800 -0.04000 0.05066 0 H
H101 -0.09700 0.80000  0.29000 0.05066 0 H
H102  0.04500 0.81800  0.42400 0.05066 0 H
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
_cod_related_entry_description
1 AMCSD     0010939   .
2 Wikidata  Q1066979  jurbanite
3 Wikipedia Jurbanite .
