#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000280.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_9000280
loop_
_publ_author_name
'Fang, J. H.'
'Robinson, P. D.'
_publ_section_title
;
 Crystal structures and mineral chemistry of double-salt hydrates: II. The
 crystal structure of mendozite, NaAl(SO4)2.11H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1081
_journal_page_last               1088
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Al H22 Na O19 S2'
_chemical_name_mineral           Mendozite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.47
_cell_angle_gamma                90
_cell_length_a                   21.75
_cell_length_b                   9.11
_cell_length_c                   8.30
_cell_volume                     1643.055
_exptl_crystal_density_diffrn    1.779
_[local]_cod_chemical_formula_sum_orig 'Na Al S2 O19 H22'
_cod_database_code               9000280
_amcsd_database_code             AMCSD#0000288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.00000 0.00000 0.02596
Al 0.25000 0.25000 0.00000 0.01267
S 0.13140 0.25320 0.52950 0.01545
O1 0.14610 0.39550 0.61070 0.02305
O2 0.07470 0.19260 0.59030 0.03242
O3 0.18400 0.15440 0.56540 0.03154
O4 0.12480 0.27580 0.35480 0.03040
Wat1 0.23060 0.30240 0.21000 0.02368
Wat2 0.18320 0.12310 0.98570 0.02356
Wat3 0.19790 0.40370 0.91930 0.02001
Wat4 0.00000 0.12310 0.25000 0.03787
Wat5 0.06830 0.18640 0.91610 0.02850
Wat6 0.03580 0.42910 0.11010 0.04661