#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$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
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.790
_cod_depositor_comments
;

2017-09-05
Z value inserted to be consistent with given formula
Water oxygen renamed so they are recognized as oxygen
                 miguel
;
_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
O21 0.81200 0.84150 0.11300 0.02913
O22 0.33400 0.12540 0.28900 0.02406
O23 0.37400 0.03790 0.11200 0.02280
O24 0.77100 0.93040 0.28500 0.02026
O25 0.48200 0.88290 0.05300 0.02406
O26 0.04600 0.07740 0.06200 0.02533
O27 0.82800 0.66030 0.12800 0.02533
O28 0.30300 0.37250 0.28200 0.02153
O29 0.02700 0.41790 0.04700 0.02533
O30 0.77700 0.56960 0.28700 0.01900
O31 0.49700 0.61450 0.05200 0.02153
O32 0.36100 0.46220 0.12100 0.01900
O41 0.70900 0.32490 0.20100 0.05573
O42 0.61100 0.21010 0.04300 0.07472
O43 0.00200 0.21640 0.10100 0.08992
O44 0.15200 0.69650 0.22900 0.09626
O45 0.14800 0.79700 0.43400 0.07852