#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005462.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_9005462
loop_
_publ_author_name
'Quartieri, S.'
'Triscari, M.'
'Viani, A.'
_publ_section_title
;
 Crystal structure of the hydrated sulphate pickeringite (MgAl2(SO4)4.22H2O):
 X-ray powder diffraction study
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1131
_journal_page_last               1138
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Al2 H44 Mg0.93 Mn0.07 O38 S4'
_chemical_name_mineral           Pickeringite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.326
_cell_angle_gamma                90
_cell_length_a                   6.1844
_cell_length_b                   24.2715
_cell_length_c                   21.2265
_cell_volume                     3134.592
_exptl_crystal_density_diffrn    1.824
_[local]_cod_chemical_formula_sum_orig '(Mg.93 Mn.07) Al2 S4 O38 H44'
_cod_database_code               9005462
_amcsd_database_code             AMCSD#0006790
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-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_occupancy
Mg 0.36170 0.59550 0.08240 0.93000
Mn 0.36170 0.59550 0.08240 0.07000
Al1 0.43010 0.61410 0.42400 1.00000
Al2 0.69960 0.34170 0.19830 1.00000
S1 0.08870 0.24420 0.52410 1.00000
S2 0.97990 0.46230 0.38860 1.00000
S3 0.14590 0.19570 0.25540 1.00000
S4 0.15960 0.47350 0.10220 1.00000
O1 0.16200 0.21710 0.46850 1.00000
O2 0.03900 0.30320 0.50600 1.00000
O3 -0.10470 0.21960 0.54130 1.00000
O4 0.27980 0.24260 0.57730 1.00000
O5 0.03350 0.43400 0.33100 1.00000
O6 0.92740 0.52100 0.37220 1.00000
O7 0.17960 0.45870 0.43790 1.00000
O8 0.78810 0.43700 0.40820 1.00000
O9 0.15090 0.18210 0.32320 1.00000
O10 0.21490 0.25430 0.24910 1.00000
O11 -0.08030 0.18990 0.21970 1.00000
O12 0.30390 0.16160 0.22880 1.00000
O13 0.16320 0.43880 0.16090 1.00000
O14 0.22810 0.43650 0.05330 1.00000
O15 -0.06560 0.49210 0.08120 1.00000
O16 0.31080 0.51940 0.11560 1.00000
Wat1 0.68610 0.59110 0.11870 1.00000
Wat2 0.33880 0.63140 0.16700 1.00000
Wat3 0.42700 0.66670 0.04050 1.00000
Wat4 0.04970 0.61160 0.05080 1.00000
Wat5 0.39120 0.55890 -0.00060 1.00000
Wat6 0.48610 0.55480 0.36870 1.00000
Wat7 0.12460 0.61740 0.38660 1.00000
Wat8 0.57640 0.66220 0.37410 1.00000
Wat9 0.34070 0.67580 0.47020 1.00000
Wat10 0.73240 0.60620 0.45960 1.00000
Wat11 0.34320 0.56020 0.48020 1.00000
Wat12 0.52750 0.34260 0.11470 1.00000
Wat13 0.96990 0.31850 0.17650 1.00000
Wat14 0.59180 0.26800 0.20720 1.00000
Wat15 0.83480 0.34220 0.28730 1.00000
Wat16 0.41370 0.36260 0.21240 1.00000
Wat17 0.75800 0.41840 0.18840 1.00000
Wat18 0.74740 0.26360 0.35320 1.00000
Wat19 0.26870 0.53290 0.27120 1.00000
Wat20 0.69250 0.51530 0.22830 1.00000
Wat21 0.38750 0.40690 0.33870 1.00000
Wat22 0.40650 0.28590 0.41730 1.00000