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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008409.cif $
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#
# 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_9008409
loop_
_publ_author_name
'Hesse, K. F.'
'Liebau, F.'
'Merlino, S.'
_publ_section_title
;
 Crystal structure of rhodesite, HK1-xNax+2yCa2-y(lB,3,22)(Si8O19)*(6-z)H2O,
 from three localities and its relation to other silicates with dreier double layers
 Locality: Trinity County, California, USA
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              25
_journal_page_last               48
_journal_volume                  199
_journal_year                    1992
_chemical_formula_sum            'Ca0.494 H12 K0.255 O17.944 Si6'
_chemical_name_mineral           Rhodesite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2a'
_symmetry_space_group_name_H-M   'P m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.4439
_cell_length_b                   6.553
_cell_length_c                   7.055
_cell_volume                     1083.845
_exptl_crystal_density_diffrn    1.524
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_10261'
_[local]_cod_chemical_formula_sum_orig 'K.255 Ca.494 Si6 O17.944 H12'
_cod_database_code               9008409
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
-x,-y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,-y,z
1/2-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 0.25000 0.44600 0.00000 0.25500 0.03300
Ca1 0.00000 0.50000 0.00000 0.24600 0.01500
Ca2 0.00000 0.50000 0.50000 0.24800 0.01000
Si1 0.11680 0.28910 0.22000 1.00000 0.00700
Si2 0.18360 0.54270 0.50000 0.50000 0.00600
Si3 0.10220 0.93030 0.50000 0.50000 0.00600
O1 0.05920 0.40760 0.24760 1.00000 0.01300
O2 0.17180 0.40770 0.31140 1.00000 0.01600
O3 0.11640 0.06290 0.31440 1.00000 0.02600
O4 0.13450 0.25730 0.00000 0.50000 0.00700
O5 0.14650 0.74180 0.50000 0.50000 0.01400
O6 0.03780 0.85430 0.50000 0.50000 0.02300
O7 0.25000 0.60810 0.50000 0.25000 0.00700
Wat8 0.03900 0.83990 0.00000 0.55200 0.08800
Wat9 0.33120 0.78010 0.00000 0.51700 0.06400
Wat10 0.25000 0.02470 0.18950 0.27800 0.06500