#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002183.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_9002183
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: REE293 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            'Al0.33 H28.74 Na0.39 O25.14 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                 116.22
_cell_angle_gamma                90
_cell_length_a                   17.649
_cell_length_b                   17.980
_cell_length_c                   7.412
_cell_volume                     2110.027
_exptl_crystal_density_diffrn    2.209
_[local]_cod_chemical_formula_sum_orig 'Si9 Al.33 Na.39 O25.14 H28.74'
_cod_original_cell_volume        2110.028
_cod_database_code               9002183
_amcsd_database_code             AMCSD#0002250
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 0.01590 0.02830 0.01810 -0.00020 0.00860 -0.00100
Si2 0.02680 0.02150 0.02600 -0.00060 0.01410 -0.00070
Si3 0.02270 0.02430 0.01710 -0.00170 0.01070 -0.00010
Si4 0.01750 0.03000 0.01780 0.00020 0.00760 -0.00020
Si5 0.01590 0.03440 0.01790 0.00000 0.00670 0.00000
O1 0.04900 0.02200 0.04700 0.00000 0.02100 0.00000
O2 0.05900 0.03900 0.05000 0.00000 0.04000 0.00900
O3 0.06200 0.04900 0.03300 0.00000 0.03400 -0.00200
O4 0.04700 0.04100 0.02800 -0.00900 0.01000 -0.00900
O5 0.05200 0.05900 0.06200 0.00000 0.04600 0.00000
O6 0.01800 0.04100 0.05600 0.00000 0.01600 0.00700
O7 0.04800 0.05000 0.04700 -0.01800 0.00300 -0.01700
O8 0.04800 0.05800 0.02600 -0.00600 0.00800 0.01100
O9 0.03500 0.03700 0.05000 0.01300 0.02200 0.01200
O10 0.03200 0.04000 0.06700 0.01100 0.02100 0.00200
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 0.17734 0.32961 0.09170 1.00000 ?
Si2 0.28418 0.41088 0.48940 1.00000 ?
Si3 0.29145 0.19068 0.28530 1.00000 ?
Si4 0.43161 0.29831 0.57860 1.00000 ?
Si5 0.00000 0.27710 0.00000 1.00000 ?
Al1 0.00000 0.42210 0.00000 0.12000 0.02153
Al2 0.48800 0.00000 0.55600 0.13000 0.04559
Al3 0.20500 0.50000 0.19900 0.08000 0.03800
NaB 0.46800 0.50000 0.77100 0.39000 0.13932
O1 0.29850 0.50000 0.52630 1.00000 ?
O2 0.26440 0.12190 0.38410 1.00000 ?
O3 0.31310 0.15560 0.11200 1.00000 ?
O4 0.22530 0.39650 0.24590 1.00000 ?
O5 0.50000 0.32080 0.50000 1.00000 ?
O6 0.07850 0.33270 0.04090 1.00000 ?
O7 0.37550 0.22950 0.45330 1.00000 ?
O8 0.01790 0.22460 0.18940 1.00000 ?
O9 0.21500 0.25010 0.18820 1.00000 ?
O10 0.37650 0.37110 0.55910 1.00000 ?
WatA1 0.36900 0.00000 0.34800 0.51000 0.10639
WatA2 0.39000 0.00000 0.51000 0.28000 0.19998
WatA3 0.40200 0.00000 0.23500 0.39000 0.19998
WatA4 0.39800 0.00000 0.06100 0.17000 0.08232
WatA5 0.43300 0.00000 0.78800 0.47000 0.18998
WatA6 0.56000 0.00000 0.03600 0.47000 0.17605
WatA8 0.49600 0.09100 0.58300 0.37000 0.15072
WatA9 0.47800 0.07200 0.70700 0.27000 0.14312
WatB1 0.39300 0.41100 0.09700 0.39000 0.17478
WatBb 0.43600 0.43000 0.00100 0.47000 0.19998
WatB2 0.51200 0.50000 0.56400 0.55000 0.14058
WatB3 0.40600 0.50000 0.05900 0.14000 0.04686
WatC2 0.21200 0.00000 -0.01400 0.64000 0.12032
WatC3 0.25820 0.00000 0.08900 0.52000 0.03800