#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009649.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_9009649
loop_
_publ_author_name
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;
 Arizona porphyry copper/hydrothermal deposits II:
 Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O
;
_journal_name_full
'Proceedings of the National Academy of Sciences of the United States of America'
_journal_page_first              11002
_journal_page_last               11005
_journal_volume                  99
_journal_year                    2002
_chemical_formula_sum            'Al1.5 Cu10 H12 K0.5 O48 Si14.5'
_chemical_name_mineral           Ajoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.833
_cell_angle_beta                 107.208
_cell_angle_gamma                105.680
_cell_length_a                   13.634
_cell_length_b                   13.687
_cell_length_c                   14.522
_cell_volume                     2195.009
_exptl_crystal_density_diffrn    2.849
_[local]_cod_chemical_formula_sum_orig 'K.5 Cu10 Si14.5 Al1.5 O48 H12'
_cod_database_code               9009649
_amcsd_database_code             AMCSD#0012477
loop_
_symmetry_equiv_pos_as_xyz
x,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
K 0.49550 -0.02690 0.00010 0.50000 0.38000
Cu1 0.09050 0.21490 0.47950 1.00000 0.06000
Cu2 0.29170 0.16630 0.48210 1.00000 0.06000
Cu3 -0.31230 0.31370 0.47390 1.00000 0.07000
Cu4 -0.11170 0.26330 0.47390 1.00000 0.07000
Cu5 0.69370 0.06740 0.48700 1.00000 0.07000
Cu6 -0.51220 0.36180 0.47790 1.00000 0.08000
Cu7 0.49040 0.11430 0.48140 1.00000 0.05000
Cu8 0.89850 0.02360 0.49710 1.00000 0.06000
Cu9 0.09480 0.46630 0.49170 1.00000 0.08000
Cu10 0.28950 0.41060 0.48110 1.00000 0.08000
Si1 0.66430 0.39500 0.70060 1.00000 0.05000
Si2 0.07010 0.30640 0.70350 1.00000 0.05000
Si3 0.46190 0.44260 0.70310 1.00000 0.07000
Si4 0.27480 0.26040 0.70580 1.00000 0.05000
Si5 -0.07130 0.46670 0.28730 1.00000 0.06000
Si6 0.12960 0.41920 0.27410 1.00000 0.08000
Si7 0.67190 0.17730 0.71180 1.00000 0.05000
Si8 0.71000 -0.05240 0.26410 1.00000 0.07000
Si9 0.50060 -0.01030 0.25540 1.00000 0.06000
Si10 0.88380 0.14240 0.72230 1.00000 0.06000
Si11 -0.27350 0.26590 0.25520 1.00000 0.07000
Si12 -0.22130 0.06020 0.13400 0.50000 0.10000
Al12 -0.22130 0.06020 0.13400 0.50000 0.10000
Si13 0.89410 0.02920 0.87080 0.75000 0.09000
Al13 0.89410 0.02920 0.87080 0.25000 0.09000
Si14 0.34200 0.07630 0.13320 0.50000 0.11000
Al14 0.34200 0.07630 0.13320 0.50000 0.11000
Si15 0.00950 0.15940 0.12630 0.75000 0.10000
Al15 0.00950 0.15940 0.12630 0.25000 0.10000
Si16 -0.47460 0.31710 0.26250 1.00000 0.07000
O1 0.00640 0.23500 0.57070 1.00000 0.06000
O2 0.20930 0.18670 0.57370 1.00000 0.06000
O3 0.61270 0.09640 0.57950 1.00000 0.08000
O4 0.77540 0.03770 0.39510 1.00000 0.09000
O-H5 0.37840 0.15110 0.39790 1.00000 0.12000
O6 0.56750 0.08190 0.38520 1.00000 0.09000
O-H7 0.40620 0.13260 0.57170 1.00000 0.10000
O-H8 0.18120 0.20640 0.39880 1.00000 0.11000
O9 -0.22840 0.29680 0.38300 1.00000 0.14000
O-H10 0.98500 0.00410 0.41130 1.00000 0.14000
O-H11 -0.01520 0.26240 0.40040 1.00000 0.11000
O12 0.82030 0.05660 0.59210 1.00000 0.08000
O13 -0.42520 0.35290 0.39140 1.00000 0.11000
O-H14 0.20840 0.42870 0.57340 1.00000 0.11000
O15 -0.00920 0.52020 0.41870 1.00000 0.08000
O16 0.60690 0.33240 0.56780 1.00000 0.08000
O17 0.40660 0.37960 0.57110 1.00000 0.07000
O-H18 0.79720 0.27250 0.55540 1.00000 0.11000
O19 0.18160 0.46010 0.40410 1.00000 0.11000
O20 0.58890 0.45000 0.75000 1.00000 0.13000
O21 0.21090 0.50350 0.24670 1.00000 0.16000
O22 0.99440 0.25410 0.75610 1.00000 0.15000
O23 -0.19070 0.36070 0.23710 1.00000 0.16000
O24 0.79990 0.19100 0.76360 1.00000 0.15000
O25 0.67780 0.30470 0.74520 1.00000 0.15000
O26 0.29690 0.02720 -0.00060 1.00000 0.20000
O27 -0.09350 0.55950 0.25130 1.00000 0.16000
O28 0.92700 0.08200 0.79270 1.00000 0.18000
O29 0.68960 -0.18360 0.24020 1.00000 0.15000
O30 -0.28870 0.14100 0.17640 1.00000 0.17000
O31 -0.46900 0.42870 0.24490 1.00000 0.16000
O32 -0.39630 0.26890 0.21130 1.00000 0.12000
O33 0.00730 0.42470 0.23350 1.00000 0.16000
O34 0.93200 -0.07560 0.85100 1.00000 0.30000
O35 0.39840 -0.12380 0.23250 1.00000 0.14000
O36 0.11200 0.29120 0.20010 1.00000 0.19000
O37 0.44890 0.04170 0.17930 1.00000 0.12000
O38 -0.09010 0.14850 0.16990 1.00000 0.19000
O39 0.38870 0.37130 0.74660 1.00000 0.14000
O40 0.78080 -0.01870 0.20020 1.00000 0.16000
O41 0.58470 -0.05570 0.21260 1.00000 0.12000
O42 0.96060 0.13150 0.99710 1.00000 0.24000
O43 0.19180 0.30380 0.75180 1.00000 0.14000
O44 -0.60460 0.22170 0.19340 1.00000 0.17000
O45 0.75620 -0.02530 0.82910 1.00000 0.19000
O-H46 -0.62110 0.40540 0.39880 1.00000 0.14000
Wat1 0.24620 0.24480 -0.00390 1.00000 0.73000
Wat2 0.10590 0.31560 -0.00310 1.00000 0.61000