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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009858.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_9009858
loop_
_publ_author_name
'Sacerdoti, M.'
'Passaglia, E.'
'Carnevali, R.'
_publ_section_title
;
 Structural refinements of Na-, K-, and Ca-exchanged gmelinites
 Note: sample 1Na
;
_journal_name_full               Zeolites
_journal_page_first              276
_journal_page_last               281
_journal_volume                  15
_journal_year                    1995
_chemical_formula_sum            'Al0.642 H6 Na0.9 O5.54 Si1.358'
_chemical_name_mineral           Gmelinite-Na
_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                   13.766
_cell_length_b                   13.766
_cell_length_c                   10.076
_cell_volume                     1653.615
_exptl_crystal_density_diffrn    2.059
_[local]_cod_chemical_formula_sum_orig 'Na.9 (Si1.358 Al.642) O5.54 H6'
_cod_database_code               9009858
loop_
_symmetry_equiv_pos_as_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
Na1 0.33330 0.66670 0.07270 1.00000 0.04100
Na2 0.12040 0.24100 0.07100 0.34000 0.08600
Si 0.44120 0.10580 0.09420 0.67890 0.01130
Al 0.44120 0.10580 0.09420 0.32110 0.01130
O1 0.41710 0.20860 0.05980 1.00000 0.02900
O2 0.85050 0.42530 0.06070 1.00000 0.02500
O3 0.41100 0.06580 0.25000 1.00000 0.02700
O4 0.35570 0.00000 0.00000 1.00000 0.02700
Wat1 0.19650 0.54900 0.25000 0.50000 0.05500
Wat2 0.16970 0.33900 0.25000 0.68000 0.08800
Wat3 0.16300 0.08150 0.11700 0.36000 0.06900