#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007470.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_9007470
loop_
_publ_author_name
'Steinfink, H.'
_publ_section_title
;
 The crystal structure of the zeolite, phillipsite
 Locality: pelagic sediments of the Pacific Ocean
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              644
_journal_page_last               651
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'Al2.48 H20 K0.5 Na2 O21 Si5.52'
_chemical_name_mineral           Phillipsite-Na
_space_group_IT_number           40
_symmetry_space_group_name_Hall  'B -2b 2'
_symmetry_space_group_name_H-M   'B 2 m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.965
_cell_length_b                   14.252
_cell_length_c                   14.252
_cell_volume                     2024.086
_exptl_crystal_density_diffrn    2.112
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8806'
_[local]_cod_chemical_formula_sum_orig 'Na2 K.5 (Al2.48 Si5.52) O21 H20'
_cod_database_code               9007470
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
x,-y,-z
1/2+x,-y,1/2-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 0.00540 0.25000 0.86000 0.50000 0.04433
Na2 0.38710 0.12420 -0.00010 0.75000 0.06966
K1 0.00540 0.25000 0.86000 0.50000 0.04433
Al1 0.15170 0.01650 0.89200 0.31000 0.02533
Si1 0.15170 0.01650 0.89200 0.69000 0.02533
Al2 0.83400 0.01700 0.89030 0.31000 0.02533
Si2 0.83400 0.01700 0.89030 0.69000 0.02533
Al3 0.33560 0.86100 0.23760 0.31000 0.02660
Si3 0.33560 0.86100 0.23760 0.69000 0.02660
Al4 0.64770 0.85970 0.23660 0.31000 0.02533
Si4 0.64770 0.85970 0.23660 0.69000 0.02533
O1 0.81590 0.08540 0.15990 1.00000 0.03546
O2 0.76590 0.10270 0.84350 1.00000 0.04559
O3 0.25190 0.10120 0.85140 1.00000 0.04053
O4 0.18150 0.07730 0.17170 1.00000 0.03040
O5 0.99960 0.04690 0.88720 1.00000 0.03420
O6 0.50350 0.87510 0.20290 1.00000 0.03800
O7 0.19450 0.00000 0.00000 1.00000 0.02533
O8 0.78600 0.00000 0.00000 1.00000 0.03800
O9 0.31870 0.25000 0.73850 1.00000 0.04053
O10 0.69720 0.25000 0.74910 1.00000 0.05446
Wat1 0.53560 0.25000 0.98480 1.00000 0.08359
Wat2 0.62020 0.13770 0.03790 0.50000 0.06586
Wat3 0.50300 0.12670 0.15720 0.50000 0.08359
Wat4 0.38710 0.12420 -0.00010 0.25000 0.06966
Wat5 0.20000 0.25000 0.02610 0.50000 0.02406
Wat6 0.82050 0.25000 0.02630 0.50000 0.04306
Wat7 0.53680 0.25000 0.81070 0.50000 0.08359