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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000507.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_9000507
loop_
_publ_author_name
'Fang, J. H.'
'Robinson, P. D.'
_publ_section_title
;
 Alunogen, Al2(H2O)12(SO4)3.5H2O: Its atomic arrangement and water content
;
_journal_name_full               'American Mineralogist'
_journal_page_first              311
_journal_page_last               317
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Al2 H34 O29 S3'
_chemical_name_mineral           Alunogen
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.67
_cell_angle_beta                 97.34
_cell_angle_gamma                91.53
_cell_length_a                   7.420
_cell_length_b                   26.970
_cell_length_c                   6.062
_cell_volume                     1202.739
_exptl_crystal_density_diffrn    1.790
_cod_original_cell_volume        1202.738
_cod_original_formula_sum        'S3 Al2 O29 H34'
_cod_database_code               9000507
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
S1 0.23270 0.93900 0.48130 0.01849
S2 0.24240 0.56070 0.48590 0.01558
S3 0.63340 0.74700 0.47400 0.03217
Al1 0.28030 0.09860 0.00120 0.01608
Al2 0.73670 0.59950 0.00290 0.01507
O1 0.37400 0.90430 0.44800 0.03546
O2 0.69700 0.02580 0.34000 0.02913
O3 0.92800 0.08860 0.45700 0.02913
O4 0.17500 0.96560 0.27100 0.03166
O5 0.69300 0.47380 0.33600 0.02913
O6 0.39100 0.59550 0.44700 0.02660
O7 0.90800 0.41140 0.44600 0.02533
O8 0.17400 0.53360 0.27900 0.02786
O9 0.23200 0.28140 0.38700 0.06079
O10 0.60400 0.72680 0.24900 0.04686
O11 0.70300 0.79810 0.46600 0.05319
O12 0.54300 0.25280 0.43700 0.08359
Wat1 0.81200 0.84150 0.11300 0.02913
Wat2 0.33400 0.12540 0.28900 0.02406
Wat3 0.37400 0.03790 0.11200 0.02280
Wat4 0.77100 0.93040 0.28500 0.02026
Wat5 0.48200 0.88290 0.05300 0.02406
Wat6 0.04600 0.07740 0.06200 0.02533
Wat7 0.82800 0.66030 0.12800 0.02533
Wat8 0.30300 0.37250 0.28200 0.02153
Wat9 0.02700 0.41790 0.04700 0.02533
Wat10 0.77700 0.56960 0.28700 0.01900
Wat11 0.49700 0.61450 0.05200 0.02153
Wat12 0.36100 0.46220 0.12100 0.01900
Watz1 0.70900 0.32490 0.20100 0.05573
Watz2 0.61100 0.21010 0.04300 0.07472
Watz3 0.00200 0.21640 0.10100 0.08992
Watz4 0.15200 0.69650 0.22900 0.09626
Watz5 0.14800 0.79700 0.43400 0.07852