#------------------------------------------------------------------------------
#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009859.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_9009859
loop_
_publ_author_name
'Sacerdoti, M.'
'Passaglia, E.'
'Carnevali, R.'
_publ_section_title
;
 Structural refinements of Na-, K-, and Ca-exchanged gmelinites
 Note: sample 2K
;
_journal_name_full               Zeolites
_journal_page_first              276
_journal_page_last               281
_journal_paper_doi               10.1016/0144-2449(94)00024-M
_journal_volume                  15
_journal_year                    1995
_chemical_compound_source        'Queensland, Australia'
_chemical_formula_sum            'Al1.84 H28 K2.86 O16.72 Si4.16'
_chemical_name_mineral           Gmelinite-K
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.687
_cell_length_b                   13.687
_cell_length_c                   10.256
_cell_volume                     1663.892
_database_code_amcsd             0015872
_exptl_crystal_density_diffrn    2.292
_cod_original_formula_sum        'K2.86 (Si4.16 Al1.84) O16.72 H28'
_cod_database_code               9009859
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-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_U_iso_or_equiv
K1 0.33330 0.66670 0.06600 1.00000 0.02810
K2 0.10130 0.20300 0.07700 0.31000 0.12900
Si 0.43400 0.09990 0.09880 0.69330 0.01000
Al 0.43400 0.09990 0.09880 0.30670 0.01000
O1 0.42790 0.21390 0.06530 1.00000 0.02700
O2 0.87070 0.43540 0.07260 1.00000 0.02100
O3 0.39490 0.05640 0.25000 1.00000 0.02400
O4 0.34530 0.00000 0.00000 1.00000 0.02100
Wat1 0.16200 0.55000 0.25000 0.50000 0.07700
Wat2 0.17870 0.35700 0.25000 0.34000 0.07100
Wat4 0.16900 0.08470 0.25000 0.40000 0.08200
Wat5 0.13710 0.27400 0.17500 0.20000 0.06400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015872