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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008408.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_9008408
loop_
_publ_author_name
'Hesse, K. F.'
'Liebau, F.'
'Merlino, S.'
_publ_section_title
;Crystal structure of rhodesite, HK1-xNax+2yCa2-y{lB,3,2}[Si8O19]*(6-z)H2O,
 from three localities and its relation to other silicates with dreier double
 layers Locality: Zeilberg, Germany
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              25
_journal_page_last               48
_journal_volume                  199
_journal_year                    1992
_chemical_formula_sum            'Ca0.504 H12 K0.249 O17.716 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                   23.416
_cell_length_b                   6.555
_cell_length_c                   7.050
_cell_volume                     1082.118
_exptl_crystal_density_diffrn    1.516
_[local]_cod_chemical_formula_sum_orig 'K.249 Ca.504 Si6 O17.716 H12'
_cod_database_code               9008408
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 0.44490 0.00000 0.24900 0.03200
Ca1 0.00000 0.50000 0.00000 0.25300 0.01400
Ca2 0.00000 0.50000 0.50000 0.25100 0.01100
Si1 0.11680 0.28950 0.21960 1.00000 0.00800
Si2 0.18380 0.54100 0.50000 0.50000 0.00600
Si3 0.10230 0.93090 0.50000 0.50000 0.00700
O1 0.05900 0.40740 0.24760 1.00000 0.01600
O2 0.17170 0.40890 0.31300 1.00000 0.01600
O3 0.11670 0.06270 0.31310 1.00000 0.02400
O4 0.13510 0.25500 0.00000 0.50000 0.01000
O5 0.14580 0.74270 0.50000 0.50000 0.02100
O6 0.03780 0.85270 0.50000 0.50000 0.02900
O7 0.25000 0.60760 0.50000 0.25000 0.01400
Wat8 0.03810 0.83790 0.00000 0.54600 0.09200
Wat9 0.33080 0.77800 0.00000 0.45100 0.07500
Wat10 0.25000 0.02110 0.19010 0.23600 0.08000