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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008299.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_9008299
loop_
_publ_author_name
'Abdeen, A. M.'
'Will, G.'
'Schafer, W.'
'Kirfel, A.'
'Bargouth, M. O.'
'Recker, K.'
'Weiss, A.'
_publ_section_title
;
 X-ray and neutron diffraction study of alums:
 II. The crystal structure of methylammonium aluminium alum
 III. The crystal structure of ammonium aluminium alum
 Note: Neutron data
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              147
_journal_page_last               166
_journal_volume                  157
_journal_year                    1981
_chemical_formula_sum            'Al H28 N O20 S2'
_chemical_name_mineral           Tschermigite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.248
_cell_length_b                   12.248
_cell_length_c                   12.248
_cell_volume                     1837.365
_exptl_crystal_density_diffrn    1.639
_[local]_cod_cif_authors_sg_H-M  'P a 3'
_[local]_cod_chemical_formula_sum_orig 'N H28 Al S2 O20'
_cod_database_code               9008299
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
N 0.02052 0.02052 0.02052 -0.00988 -0.00988 -0.00988
Hn1 0.13604 0.13604 0.13604 0.07220 0.07220 0.07220
Hn2 0.08816 0.19075 0.02812 -0.00760 0.02128 -0.04104
Al 0.02432 0.02432 0.02432 0.00000 0.00000 0.00000
S 0.05092 0.05092 0.05092 0.00912 0.00912 0.00912
O1A 0.07220 0.07220 0.07220 0.00076 0.00076 0.00076
O1B 0.12236 0.12236 0.12236 -0.05852 -0.05852 -0.05852
O2A 0.03420 0.06308 0.03952 0.02204 0.01520 0.02736
O2B 0.04408 0.27891 0.10792 0.05472 -0.01596 0.06840
Ow1 0.04332 0.01672 0.03040 -0.00760 0.00380 -0.00836
Ow2 0.04788 0.02584 0.04712 -0.00380 0.01444 -0.00532
H1 0.04256 0.06612 0.03192 -0.00076 -0.00076 0.00456
H2 0.06460 0.03192 0.02812 0.00532 -0.02660 0.00456
H3 0.06840 0.06764 0.04864 0.00912 -0.01596 -0.00380
H4 0.06992 0.06460 0.10032 0.00304 -0.04484 -0.03040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N 0.50700 0.50700 0.50700 0.50000 0.02052
Hn1 0.43890 0.43890 0.43890 0.50000 0.13590
Hn2 0.43750 0.49690 0.53140 0.50000 0.10221
Al 0.00000 0.00000 0.00000 1.00000 0.02432
S 0.31110 0.31110 0.31110 1.00000 0.05091
O1A 0.23850 0.23850 0.23850 0.83100 0.07206
O1B 0.38310 0.38310 0.38310 0.16900 0.12222
O2A 0.31370 0.26400 0.41990 0.83100 0.04547
O2B 0.21050 0.35560 0.28230 0.16900 0.14350
Ow1 0.01770 0.98290 0.15300 1.00000 0.03014
Ow2 0.04420 0.13670 0.29900 1.00000 0.04028
H1 0.02750 0.04320 0.20590 1.00000 0.04686
H2 0.04290 0.91710 0.18740 1.00000 0.04154
H3 0.99580 0.19650 0.28340 1.00000 0.06155
H4 0.11820 0.16760 0.29370 1.00000 0.07840