#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013301.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_9013301
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 = 100 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 Ca0.175 H6 K0.435 Na0.395 O10.743 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                 124.319
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8511
_cell_length_b                   14.2476
_cell_length_c                   8.6422
_cell_volume                     1001.807
_database_code_amcsd             0004835
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.133
_cod_original_formula_sum        'K.435 Na.395 Ca.175 (Al1.5 Si2.5) O10.743 H6'
_cod_database_code               9013301
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 0.85967 0.25000 0.22790 0.79600 0.02990 K 0
K2 0.82200 0.25000 0.13800 0.07500 0.02800 K 0
Na1 0.39299 0.37620 0.55850 0.35000 0.02350 Na 0
Ca1 0.39299 0.37620 0.55850 0.15000 0.02350 Ca 0
Na2 0.45600 0.31500 0.65600 0.04500 0.05800 Na 0
Ca2 0.45600 0.31500 0.65600 0.02500 0.05800 Ca 0
Al1 0.73740 0.02709 0.28032 0.37500 0.00971 Al 0
Al2 0.42066 0.14079 -0.00085 0.37500 0.01058 Al 0
Al3 0.06192 0.00519 0.28590 0.37500 0.01068 Al 0
Al4 0.12529 0.13921 0.04726 0.37500 0.01030 Al 0
Si1 0.73740 0.02709 0.28032 0.62500 0.00971 Si 0
Si2 0.42066 0.14079 -0.00085 0.62500 0.01058 Si 0
Si3 0.06192 0.00519 0.28590 0.62500 0.01068 Si 0
Si4 0.12529 0.13921 0.04726 0.62500 0.01030 Si 0
O1 0.13911 0.09415 0.23177 1.00000 0.02237 O 0
O2 0.64477 0.57363 0.18824 1.00000 0.02025 O 0
O3 0.61319 0.11578 0.16950 1.00000 0.01856 O 0
O4 0.02204 0.91187 0.14892 1.00000 0.02034 O 0
O5 0.89803 0.04451 0.27452 1.00000 0.01971 O 0
O6 0.30724 0.37356 0.08322 1.00000 0.02390 O 0
O7 0.78704 0.47439 0.49591 1.00000 0.01927 O 0
O8 0.58790 0.75000 0.07090 1.00000 0.02190 O 0
O9 0.07278 0.25000 0.03170 1.00000 0.02120 O 0
Wat1 1.23220 0.25000 0.51940 0.89500 0.05370 O 2
Wat2 0.15940 0.75000 0.43400 0.87300 0.03470 O 2
Wat3 0.31900 0.84850 0.17150 0.74800 0.07170 O 2
Wat4 0.49370 0.77870 0.56690 0.39300 0.04990 O 2
Wat5 0.51960 0.98400 0.53560 0.44100 0.07400 O 2
Wat6 0.48520 0.89540 0.58000 0.27700 0.07300 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
;
2023-05-21T08:54:35+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 0004835
