#------------------------------------------------------------------------------
#$Date: 2024-08-03 11:19:43 +0100 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/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
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_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
Al 0.01453 0.01317 0.01909 0.00265 0.00110 0.00076
S 0.01357 0.01665 0.02148 -0.00031 0.00153 0.00177
O6 0.01915 0.01736 0.04870 -0.00416 0.00266 -0.01211
O7 0.02428 0.02998 0.04096 0.01143 0.00266 0.02421
O8 0.01675 0.02840 0.03096 -0.01506 -0.00199 -0.00252
O9 0.01470 0.02525 0.03451 0.00623 0.01029 0.01059
O11 0.01436 0.00473 0.02935 -0.00104 0.00000 -0.00050
O12 0.02017 0.03629 0.03064 0.02026 0.00266 0.00807
O13 0.02120 0.01657 0.04709 0.00156 0.00232 -0.01160
O14 0.01675 0.01262 0.03258 -0.00312 0.00930 -0.00303
O15 0.01060 0.01815 0.02613 -0.00364 0.00731 -0.00454
O10 0.02154 0.02130 0.05419 -0.00883 0.00897 -0.01312
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.11580 0.51060 0.15360 0.01596
S 0.13580 0.81510 0.78660 0.01748
O6 0.18990 0.71230 0.72490 0.02888
O7 0.07890 0.88420 0.63950 0.03217
O8 0.27730 0.86750 0.89680 0.02622
O9 0.00690 0.80000 0.87840 0.02419
O1 0.03250 0.40750 -0.00420 0.01684
O12 0.25690 0.41750 0.30030 0.02938
O13 0.19320 0.62880 0.29160 0.02888
O14 -0.03460 0.48140 0.29290 0.01988
O15 0.28900 0.53160 0.03670 0.01773
O10 0.02230 0.80270 0.31430 0.03217
H1 0.00100 0.34500 0.01300 0.05066
H21 0.23800 0.40000 0.41000 0.05066
H22 0.35400 0.38300 0.29000 0.05066
H31 0.13600 0.68800 0.31000 0.05066
H32 0.29900 0.64300 0.35400 0.05066
H41 -0.10000 0.52000 0.35500 0.05066
H42 -0.09000 0.41000 0.28500 0.05066
H51 0.39500 0.55700 0.08000 0.05066
H52 0.32000 0.47800 -0.04000 0.05066
H101 -0.09700 0.80000 0.29000 0.05066
H102 0.04500 0.81800 0.42400 0.05066