#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002185.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_9002185
loop_
_publ_author_name
'Wust, T.'
'Stolz, J.'
'Armbruster, T.'
_publ_section_title
;Partially dealuminated heulandite produced by acidic REECl3 solution: A
 chemical and single-crystal X-ray study Sample: DEHY323 Tetrahedral sites
 were refined as Si
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1126
_journal_page_last               1134
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al0.283 H12.9 Na0.19 O20.12 Si9'
_chemical_name_mineral           Heulandite
_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                 116.52
_cell_angle_gamma                90
_cell_length_a                   17.583
_cell_length_b                   17.695
_cell_length_c                   7.408
_cell_volume                     2062.339
_exptl_crystal_density_diffrn    1.931
_[local]_cod_chemical_formula_sum_orig 'Si9 Al.283 Na.19 O20.12 H12.9'
_cod_database_code               9002185
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_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
Si1 0.01470 0.03570 0.01860 0.00090 0.00780 -0.00130
Si2 0.02730 0.02600 0.02680 0.00030 0.01330 0.00000
Si3 0.02360 0.03010 0.01740 -0.00060 0.01090 0.00090
Si4 0.01840 0.03510 0.01880 0.00200 0.00810 0.00060
Si5 0.01620 0.04200 0.01780 0.00000 0.00570 0.00000
O1 0.06400 0.03000 0.05100 0.00000 0.02200 0.00000
O2 0.07000 0.05700 0.06400 0.00700 0.05000 0.02100
O3 0.05700 0.06000 0.03500 0.01400 0.03200 0.00500
O4 0.04000 0.05200 0.03300 -0.01000 0.01000 -0.00800
O5 0.07400 0.08700 0.07400 0.00000 0.06500 0.00000
O6 0.01800 0.04200 0.04700 0.00100 0.01400 0.00100
O7 0.05400 0.06200 0.05400 -0.01100 0.00000 -0.02100
O8 0.04900 0.06600 0.02800 -0.00300 0.00800 0.01300
O9 0.03300 0.04100 0.04300 0.01100 0.02200 0.00800
O10 0.03500 0.05400 0.06600 0.01500 0.01500 -0.00100
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
Si1 0.17822 0.33236 0.09120 1.00000 ?
Si2 0.28602 0.41093 0.49400 1.00000 ?
Si3 0.29190 0.19000 0.28280 1.00000 ?
Si4 0.43360 0.29733 0.58200 1.00000 ?
Si5 0.00000 0.28130 0.00000 1.00000 ?
Al1 0.00000 0.42100 0.00000 0.12000 0.02660
Al2 0.48900 0.00000 0.55000 0.13000 0.04686
Al3 0.23500 0.50000 0.17800 0.03300 0.03002
NaB 0.46200 0.50000 0.72400 0.19000 0.10145
O1 0.30190 0.50000 0.53910 1.00000 ?
O2 0.26450 0.12170 0.38430 1.00000 ?
O3 0.31440 0.15080 0.11460 1.00000 ?
O4 0.23040 0.39770 0.24970 1.00000 ?
O5 0.50000 0.32170 0.50000 1.00000 ?
O6 0.07990 0.33740 0.04990 1.00000 ?
O7 0.37570 0.22980 0.45170 1.00000 ?
O8 0.01410 0.22840 0.18780 1.00000 ?
O9 0.21530 0.24970 0.17970 1.00000 ?
O10 0.37920 0.37130 0.57190 1.00000 ?
WatA1 0.37300 0.00000 0.38000 0.12000 0.06206
WatA3 0.39100 0.00000 0.29600 0.12000 0.05193
WatA4 0.41800 0.00000 0.10000 0.12000 0.15451
WatA6 0.07600 0.50000 0.04700 0.25000 0.07498
WatA8 0.50500 0.08900 0.62000 0.10000 0.06966
WatA9 0.47300 0.08000 0.71000 0.15000 0.05953
WatB2 0.52500 0.50000 0.61200 0.32000 0.19998
WatB3 0.41000 0.50000 0.07900 0.17000 0.02913
WatC2 0.22400 0.00000 0.03400 0.30000 0.05319
WatC3 0.25900 0.00000 0.08300 0.22000 0.03673