#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002184.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_9002184
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: REE100 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            'Al0.302 H28.74 Na0.38 O24.46 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                 116.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.611
_cell_length_b                   17.933
_cell_length_c                   7.398
_cell_volume                     2094.751
_database_code_amcsd             0002252
_exptl_crystal_density_diffrn    2.188
_cod_original_formula_sum        'Si9 Al.302 Na.38 O24.46 H28.74'
_cod_database_code               9002184
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 0.17760 0.33000 0.09260 1.00000 ? Si 0
Si2 0.28447 0.41110 0.49040 1.00000 ? Si 0
Si3 0.29189 0.19069 0.28540 1.00000 ? Si 0
Si4 0.43213 0.29855 0.57940 1.00000 ? Si 0
Si5 0.00000 0.27754 0.00000 1.00000 ? Si 0
Al1 0.00000 0.42250 0.00000 0.11900 0.02026 Al 0
Al2 0.48900 0.00000 0.55000 0.10900 0.02786 Al 0
Al3 0.20300 0.50000 0.20000 0.07400 0.02786 Al 0
Nab 0.46600 0.50000 0.76700 0.38000 0.12792 Na 0
O1 0.29880 0.50000 0.52800 1.00000 ? O 0
O2 0.26520 0.12180 0.38460 1.00000 ? O 0
O3 0.18630 0.34470 -0.11260 1.00000 ? O 0
O4 0.22670 0.39710 0.24600 1.00000 ? O 0
O5 0.50000 0.32270 0.50000 1.00000 ? O 0
O6 0.07890 0.33360 0.04510 1.00000 ? O 0
O7 0.37600 0.22980 0.45350 1.00000 ? O 0
O8 0.48390 0.27520 0.81180 1.00000 ? O 0
O9 0.21530 0.24980 0.18910 1.00000 ? O 0
O10 0.37670 0.37100 0.56300 1.00000 ? O 0
WatA1 0.37300 0.00000 0.36900 0.56000 0.10259 O 2
WatA2 0.44400 0.00000 0.62000 0.15000 0.19998 O 2
WatA3 0.40000 0.00000 0.24200 0.43000 0.19998 O 2
WatA4 0.39500 0.00000 0.06700 0.15000 0.05573 O 2
WatA5 0.44000 0.00000 0.81200 0.49000 0.16085 O 2
WatA6 0.56300 0.00000 0.02500 0.41000 0.15831 O 2
WatA8 0.49600 0.09100 0.59100 0.35000 0.13197 O 2
WatA9 0.47600 0.07600 0.71600 0.16000 0.05953 O 2
WatB1 0.39500 0.41100 0.10500 0.31000 0.16465 O 2
WatBb 0.43300 0.43000 0.00600 0.46000 0.19998 O 2
WatB2 0.51100 0.50000 0.56100 0.55000 0.12792 O 2
WatB3 0.40900 0.50000 0.07600 0.12000 0.02913 O 2
WatC2 0.21500 0.00000 -0.00800 0.65000 0.10132 O 2
WatC3 0.25800 0.00000 0.08500 0.39000 0.03800 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
;
2023-05-23T09:14:23+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 0002252
