#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$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_formula_units_Z            4
_cell_length_a                   17.583
_cell_length_b                   17.695
_cell_length_c                   7.408
_cell_volume                     2062.339
_database_code_amcsd             0002253
_exptl_crystal_density_diffrn    1.931
_cod_original_formula_sum        'Si9 Al.283 Na.19 O20.12 H12.9'
_cod_database_code               9002185
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.17822 0.33236 0.09120 1.00000 ? Si 0
Si2 0.28602 0.41093 0.49400 1.00000 ? Si 0
Si3 0.29190 0.19000 0.28280 1.00000 ? Si 0
Si4 0.43360 0.29733 0.58200 1.00000 ? Si 0
Si5 0.00000 0.28130 0.00000 1.00000 ? Si 0
Al1 0.00000 0.42100 0.00000 0.12000 0.02660 Al 0
Al2 0.48900 0.00000 0.55000 0.13000 0.04686 Al 0
Al3 0.23500 0.50000 0.17800 0.03300 0.03002 Al 0
NaB 0.46200 0.50000 0.72400 0.19000 0.10145 Na 0
O1 0.30190 0.50000 0.53910 1.00000 ? O 0
O2 0.26450 0.12170 0.38430 1.00000 ? O 0
O3 0.31440 0.15080 0.11460 1.00000 ? O 0
O4 0.23040 0.39770 0.24970 1.00000 ? O 0
O5 0.50000 0.32170 0.50000 1.00000 ? O 0
O6 0.07990 0.33740 0.04990 1.00000 ? O 0
O7 0.37570 0.22980 0.45170 1.00000 ? O 0
O8 0.01410 0.22840 0.18780 1.00000 ? O 0
O9 0.21530 0.24970 0.17970 1.00000 ? O 0
O10 0.37920 0.37130 0.57190 1.00000 ? O 0
WatA1 0.37300 0.00000 0.38000 0.12000 0.06206 O 2
WatA3 0.39100 0.00000 0.29600 0.12000 0.05193 O 2
WatA4 0.41800 0.00000 0.10000 0.12000 0.15451 O 2
WatA6 0.07600 0.50000 0.04700 0.25000 0.07498 O 2
WatA8 0.50500 0.08900 0.62000 0.10000 0.06966 O 2
WatA9 0.47300 0.08000 0.71000 0.15000 0.05953 O 2
WatB2 0.52500 0.50000 0.61200 0.32000 0.19998 O 2
WatB3 0.41000 0.50000 0.07900 0.17000 0.02913 O 2
WatC2 0.22400 0.00000 0.03400 0.30000 0.05319 O 2
WatC3 0.25900 0.00000 0.08300 0.22000 0.03673 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:21+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002253
