#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009660.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_9009660
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
 Locality: Vallerano, Rome, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_volume                  33
_journal_year                    2000
_chemical_formula_sum            'Al3.2 Ca0.78 H7.5 K1.22 Na0.41 O21.13 Si4.8'
_chemical_name_mineral           Phillipsite-K
_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                 124.2711
_cell_angle_gamma                90
_cell_length_a                   9.8881
_cell_length_b                   14.4040
_cell_length_c                   8.6848
_cell_volume                     1022.202
_exptl_crystal_density_diffrn    2.129
_[local]_cod_chemical_formula_sum_orig
'K1.22 Ca.78 Na.41 (Si4.8 Al3.2) O21.13 H7.5'
_cod_database_code               9009660
_amcsd_database_code             AMCSD#0012492
loop_
_symmetry_equiv_pos_as_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
K1 0.84280 0.25000 0.18760 0.85000 0.03700
Ca2 0.58730 0.62610 0.41480 0.18500 0.06700
K2 0.58730 0.62610 0.41480 0.18500 0.06700
Na3 0.55920 0.13780 0.40140 0.20500 0.05100
Ca3 0.55920 0.13780 0.40140 0.20500 0.05100
Si1 0.73890 0.02560 0.28240 0.60000 0.01900
Al1 0.73890 0.02560 0.28240 0.40000 0.01900
Si2 0.41070 0.14190 0.00600 0.60000 0.03100
Al2 0.41070 0.14190 0.00600 0.40000 0.03100
Si3 0.05250 0.00380 0.27490 0.60000 0.02900
Al3 0.05250 0.00380 0.27490 0.40000 0.02900
Si4 0.11490 0.13940 0.05110 0.60000 0.04100
Al4 0.11490 0.13940 0.05110 0.40000 0.04100
O1 0.13860 0.09260 0.24250 1.00000 0.02000
O2 0.66150 0.57080 0.18470 1.00000 0.03000
O3 0.60780 0.10630 0.16550 1.00000 0.06900
O4 0.03070 0.91640 0.15310 1.00000 0.01400
O5 0.89180 0.04950 0.26420 1.00000 0.06700
O6 0.30130 0.36660 0.09290 1.00000 0.07000
O7 0.81720 0.48770 0.50200 1.00000 0.03800
O8 0.56590 0.75000 0.02160 1.00000 0.03800
O9 0.05780 0.25000 0.01990 1.00000 0.03000
Wat1 0.77760 0.75000 0.52880 0.78000 0.02000
Wat2 0.18910 0.75000 0.49470 0.88000 0.06000
Wat3 0.34130 0.85890 0.17360 0.90000 0.12000
Wat4 0.44200 0.25000 0.44970 1.00000 0.04000
Wat5 0.50000 0.50000 0.50000 0.67000 0.09000