#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002186.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_9002186
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: DEHY378
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1126
_journal_page_last               1134
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al0.412 H25.12 Na0.26 O39.1 Si18'
_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                 116.42
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.608
_cell_length_b                   17.656
_cell_length_c                   7.414
_cell_volume                     2064.182
_database_code_amcsd             0002254
_exptl_crystal_density_diffrn    1.888
_cod_original_formula_sum        'Si18 Al.412 Na.26 O39.1 H25.12'
_cod_database_code               9002186
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 0.17810 0.33296 0.09070 1.00000 ? Si 0
Si2 0.28613 0.41108 0.49390 1.00000 ? Si 0
Si3 0.29161 0.18976 0.28200 1.00000 ? Si 0
Si4 0.06675 0.20343 0.41960 1.00000 ? Si 0
Si5 0.00000 0.28100 0.00000 1.00000 ? Si 0
Al1 0.00000 0.42100 0.00000 0.10000 0.03293 Al 0
Al2 0.49000 0.00000 0.55500 0.08000 0.04433 Al 0
Al3 0.22900 0.50000 0.18000 0.02600 0.03002 Al 0
NaB 0.48100 0.50000 0.66000 0.13000 0.17731 Na 0
O1 0.30220 0.50000 0.54020 1.00000 ? O 0
O2 0.26280 0.12200 0.38230 1.00000 ? O 0
O3 0.31260 0.14940 0.11240 1.00000 ? O 0
O4 0.22850 0.39960 0.24850 1.00000 ? O 0
O5 0.00000 0.17880 0.50000 1.00000 ? O 0
O6 0.07950 0.33700 0.04620 1.00000 ? O 0
O7 0.12380 0.27210 0.54990 1.00000 ? O 0
O8 0.01600 0.22800 0.18920 1.00000 ? O 0
O9 0.21640 0.25100 0.18090 1.00000 ? O 0
O10 0.12200 0.12970 0.43580 1.00000 ? O 0
WatA1 0.37100 0.00000 0.37000 0.10000 0.07346 O 2
WatA3 0.39200 0.00000 0.31000 0.03000 0.00127 O 2
WatA4 0.41000 0.00000 0.12000 0.10000 0.12412 O 2
WatA6 0.07300 0.50000 0.04900 0.18000 0.06586 O 2
WatA9 0.47900 0.08100 0.69600 0.14000 0.08486 O 2
WatB2 0.50000 0.50000 0.50000 0.16000 0.19998 O 2
WatB3 0.41100 0.50000 0.08300 0.09000 0.02280 O 2
WatC2 0.23200 0.00000 0.04900 0.18000 0.01520 O 2
WatC3 0.26600 0.00000 0.10000 0.26000 0.05953 O 2
WatC33 0.23100 0.50000 -0.01000 0.08000 0.05003 O 2
WatC4 0.28400 0.00000 0.23000 0.17000 0.02786 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
;
2023-05-23T09:14:24+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 0002254
