#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012367.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_9012367
loop_
_publ_author_name
'Dick, S.'
'Zeiske, T.'
_publ_section_title
;
 Francoanellit K3Al5(HPO4)6(PO4)2*12H2O: struktur und synthese durch
 topochemische entw\"asserung von taranakit
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              711
_journal_page_last               719
_journal_volume                  53
_journal_year                    1998
_chemical_formula_sum            'Al5 H30 K3 O44 P8'
_chemical_name_mineral           Francoanellite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.690
_cell_length_b                   8.690
_cell_length_c                   82.27
_cell_volume                     5380.364
_exptl_crystal_density_diffrn    2.285
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12555'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig 'K3 Al5 P8 O44 H30'
_cod_original_cell_volume        5380.363
_cod_database_code               9012367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.00000 0.42290 0.25000 0.02500
Al1 0.00000 0.00000 0.25000 0.00800
Al2 0.00000 0.00000 0.54330 0.01300
Al3 0.00000 0.00000 0.30420 0.01000
P1 0.76200 0.04410 0.27660 0.00900
P2 0.00000 0.00000 0.64370 0.01100
O1 0.89220 0.09840 0.26290 0.01000
O2 0.83700 0.03580 0.29290 0.01500
O3 0.59950 -0.14530 0.27220 0.01700
O4 0.68990 0.17210 0.27730 0.01500
O5 0.00000 0.00000 0.62470 0.01200
O6 0.15750 0.17560 0.65000 0.01600
O7 -0.19050 -0.16020 0.52880 0.02100
O8 -0.19570 -0.15000 0.31830 0.01500
H3 0.52350 -0.22110 0.28020 0.05000
H71 -0.28350 -0.17150 0.52170 0.05700
H72 -0.23870 -0.27810 0.53200 0.05700
H81 -0.18160 -0.17360 0.32990 0.04000
H82 -0.31760 -0.18920 0.31730 0.04000