#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012216.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_9012216
loop_
_publ_author_name
'Yang, P.'
'Armbruster, T.'
_publ_section_title
;
 Na, K, Rb and Cs exchange in heulandite single-crystals: X-ray structure
 refinements at 100 K
 Sample: T = 100 K
 Locality: Nasik, India
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              140
_journal_page_last               149
_journal_volume                  123
_journal_year                    1996
_chemical_formula_sum            'Al2.15 H12.92 O22.34 Rb2.11 Si6.85'
_chemical_name_mineral           Rb9Al9Si27O72*17H2O
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.15
_cell_angle_gamma                90
_cell_length_a                   17.6860
_cell_length_b                   18.0070
_cell_length_c                   7.403
_cell_volume                     2116.326
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.515
_[local]_cod_chemical_formula_sum_orig 'Rb2.11 (Al2.15 Si6.85) O22.34 H12.92'
_cod_database_code               9012216
_amcsd_database_code             AMCSD#0012833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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_occupancy
_atom_site_U_iso_or_equiv
Rb1 0.00600 0.89710 0.41500 0.15000 0.11272
Rb2 -0.06930 0.00000 0.82500 0.28000 0.06839
Rb2* 0.08300 0.00000 0.24500 0.11000 0.05003
Rb3 0.75090 0.50000 -0.06570 0.89000 0.02229
Rb3* 0.28700 0.00000 0.02400 0.04000 0.05003
Rb4 -0.00030 0.50000 0.56370 0.33000 0.06586
Rb4* 0.02990 0.50000 0.15800 0.16000 0.06079
Al1 0.17932 0.17018 0.10050 0.23000 0.01051
Si1 0.17932 0.17018 0.10050 0.77000 0.01051
Al2 0.28493 0.08907 0.49600 0.42000 0.01279
Si2 0.28493 0.08907 0.49600 0.58000 0.01279
Al3 0.29412 0.30910 0.28710 0.20000 0.01089
Si3 0.29412 0.30910 0.28710 0.80000 0.01089
Al4 0.06550 0.29958 0.41410 0.15000 0.01178
Si4 0.06550 0.29958 0.41410 0.85000 0.01178
Al5 0.00000 0.21850 0.00000 0.15000 0.01292
Si5 0.00000 0.21850 0.00000 0.85000 0.01292
O1 0.30190 0.00000 0.54270 1.00000 0.03040
O2 0.23000 0.12050 0.61300 1.00000 0.02242
O3 0.18380 0.15670 0.88920 1.00000 0.02432
O4 0.23050 0.10190 0.24880 1.00000 0.02457
O5 0.00000 0.32910 0.50000 1.00000 0.02660
O6 0.08110 0.16460 0.06150 1.00000 0.02077
O7 0.37870 0.26880 0.45420 1.00000 0.02736
O8 0.00890 0.27230 0.18370 1.00000 0.02596
O9 0.21650 0.25060 0.19660 1.00000 0.02470
O10 0.12150 0.37080 0.41430 1.00000 0.02584
Wat1 0.09100 0.00000 0.01000 0.20000 0.10005
Wat2 0.40710 -0.09080 0.04800 1.00000 0.12918
Wat3 -0.06500 0.00000 0.25000 0.81000 0.12285
Wat4 0.00000 0.54300 0.00000 0.27000 0.06459
Wat5 -0.06600 0.04200 0.69300 0.19000 0.06358
Wat6 0.86060 0.00000 0.31300 0.38000 0.00887
Wat7 -0.01800 0.00000 0.94700 0.30000 0.01140