#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010020.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_9010020
loop_
_publ_author_name
'Gramlich-Meier R'
'Gramlich, V.'
'Meier, W. M.'
_publ_section_title
;
 The crystal structure of the monoclinic variety of ferrierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              619
_journal_page_last               623
_journal_volume                  70
_journal_year                    1985
_chemical_compound_source        'Altoona, Washinton, USA'
_chemical_formula_sum
'Al2.502 H26 K0.5 Mg0.25 Na1.5 O42.5 Si15.498'
_chemical_name_mineral           Ferrierite-Na
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.886
_cell_length_b                   14.182
_cell_length_c                   7.470
_cell_volume                     2000.774
_database_code_amcsd             0000995
_exptl_crystal_density_diffrn    2.107
_cod_original_formula_sum
'(Na1.5 K.5) Mg.25 (Si15.498 Al2.502) O42.5 H26'
_cod_database_code               9010020
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaI 0.49900 0.27310 -0.01200 0.75000 Na 0
KI 0.49900 0.27310 -0.01200 0.25000 K 0
MgIII 0.50000 0.50000 0.00000 0.25000 Mg 0
Si11 0.15480 0.00580 0.00040 0.86100 Si 0
Al11 0.15480 0.00580 0.00040 0.13900 Al 0
Si21 0.08200 0.20550 0.00260 0.86100 Si 0
Al21 0.08200 0.20550 0.00260 0.13900 Al 0
Si22 0.41430 0.30560 0.50540 0.86100 Si 0
Al22 0.41430 0.30560 0.50540 0.13900 Al 0
Si31 0.27380 0.00580 0.29350 0.86100 Si 0
Al31 0.27380 0.00580 0.29350 0.13900 Al 0
Si32 0.27470 0.00570 0.70890 0.86100 Si 0
Al32 0.27470 0.00570 0.70890 0.13900 Al 0
Si41 0.32450 0.20830 0.21500 0.86100 Si 0
Al41 0.32450 0.20830 0.21500 0.13900 Al 0
Si42 0.17560 0.30310 0.29830 0.86100 Si 0
Al42 0.17560 0.30310 0.29830 0.13900 Al 0
Si43 0.31760 0.21240 0.79960 0.86100 Si 0
Al43 0.31760 0.21240 0.79960 0.13900 Al 0
Si44 0.16780 0.30580 0.71190 0.86100 Si 0
Al44 0.16780 0.30580 0.71190 0.13900 Al 0
O11 -0.00170 0.20880 0.03400 1.00000 O 0
O21 0.25180 0.00500 0.50100 1.00000 O 0
O31 0.10690 0.09750 -0.01500 1.00000 O 0
O32 0.39930 0.41580 0.48700 1.00000 O 0
O41 0.20290 0.00800 0.18100 1.00000 O 0
O42 0.20410 -0.00200 -0.17600 1.00000 O 0
O51 0.25060 0.25500 0.27900 1.00000 O 0
O52 0.23960 0.25400 -0.23600 1.00000 O 0
O61 0.34030 0.23060 0.00900 1.00000 O 0
O62 0.14820 0.28990 0.50400 1.00000 O 0
O71 0.11750 0.25350 0.17600 1.00000 O 0
O72 0.38980 0.25200 0.32600 1.00000 O 0
O73 0.37740 0.26340 -0.31800 1.00000 O 0
O74 0.10230 0.26190 -0.17700 1.00000 O 0
O81 0.32370 0.09690 0.24500 1.00000 O 0
O82 0.17900 0.41320 0.24800 1.00000 O 0
O83 0.31830 0.09970 -0.23800 1.00000 O 0
O84 0.17070 0.41610 -0.24500 1.00000 O 0
WatII 0.40200 0.44100 0.00200 0.50000 O 2
WatII* 0.09600 0.07100 0.50500 0.50000 O 2
WatIV 0.00000 -0.00700 -0.26700 0.50000 O 2
WatV 0.48700 0.11300 0.04000 0.50000 O 2
WatVI 0.45100 0.04900 -0.03100 0.50000 O 2
WatVII 0.49000 0.07200 -0.22000 0.25000 O 2
WatVIII 0.50000 0.04800 0.25000 0.25000 O 2
WatIX 0.50000 0.05300 0.40000 0.25000 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
;
2023-05-23T09:20:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:26+03:00
;Changed the following '_atom_site_aniso_label' values:
'WatII'' -> 'WatII*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000995
