#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013300.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_9013300
loop_
_publ_author_name
'Gatta, G. D.'
'Cappelletti, P.'
'Rotiroti, N.'
'Slebodnick, C.'
'Rinaldi, R.'
_publ_section_title
;
 New insights into the crystal structure and crystal chemistry of the zeolite
 phillipsite
 Note: T = 298 K
 Note: Chemistry and structural occupancy are not consistent
;
_journal_name_full               'American Mineralogist'
_journal_page_first              190
_journal_page_last               199
_journal_paper_doi               10.2138/am.2009.3032
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'"Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia'
_chemical_formula_sum            'Al1.5 Ca0.16 H8 K0.44 Na0.36 O10.962 Si2.5'
_chemical_name_mineral           Phillipsite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.920
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9238
_cell_length_b                   14.3145
_cell_length_c                   8.7416
_cell_volume                     1018.201
_database_code_amcsd             0004834
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.127
_cod_original_formula_sum        'K.44 Na.36 Ca.16 (Al1.5 Si2.5) O10.962 H8'
_cod_database_code               9013300
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.86740 0.25000 0.22600 0.58000 0.05430 K 0
K2 0.84510 0.25000 0.18700 0.30000 0.05900 K 0
Na 0.66820 0.37452 0.55930 0.36000 0.03240 Na 0
Ca 0.66820 0.37452 0.55930 0.16000 0.03240 Ca 0
Al1 0.72527 0.00683 0.28477 0.37500 0.01380 Al 0
Al2 0.42172 0.13923 0.04494 0.37500 0.01350 Al 0
Al3 0.04307 0.02522 0.28043 0.37500 0.01287 Al 0
Al4 0.08288 0.14052 0.00296 0.37500 0.01359 Al 0
Si1 0.72527 0.00683 0.28477 0.62500 0.01380 Si 0
Si2 0.42172 0.13923 0.04494 0.62500 0.01350 Si 0
Si3 0.04307 0.02522 0.28043 0.62500 0.01287 Si 0
Si4 0.08288 0.14052 0.00296 0.62500 0.01359 Si 0
O1 0.06150 0.11290 0.17240 1.00000 0.02500 O 0
O2 0.62910 0.58688 0.14990 1.00000 0.02610 O 0
O3 0.59470 0.09597 0.22860 1.00000 0.02760 O 0
O4 0.03990 0.92452 0.18680 1.00000 0.02670 O 0
O5 0.87710 0.04490 0.27220 1.00000 0.02620 O 0
O6 0.27930 0.37402 0.08530 1.00000 0.02990 O 0
O7 0.79270 0.52202 0.50360 1.00000 0.02490 O 0
O8 0.54550 0.75000 -0.02570 1.00000 0.02750 O 0
O9 0.02240 0.25000 -0.06100 1.00000 0.02760 O 0
Wat1 1.21770 0.25000 0.56270 0.91000 0.08100 O 2
Wat2 0.21290 0.75000 0.47740 0.95000 0.08800 O 2
Wat3 0.35130 0.64500 0.17170 0.87000 0.11000 O 2
Wat4_1 0.58200 0.78600 0.56800 0.29000 0.06600 O 2
Wat4_2 0.54500 0.73500 0.55100 0.14000 0.05100 O 2
Wat5 0.52090 0.98540 0.54210 0.43200 0.08400 O 2
Wat6 0.59840 0.88640 0.56620 0.30000 0.13300 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
;
2023-05-18T11:42:24+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:09+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Wat4'  converted to 'Wat4_1'
duplicated label 'Wat4' at index 25 converted to 'Wat4_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004834
