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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008410.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_9008410
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: San Venanzo, Italy
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              25
_journal_page_last               48
_journal_paper_doi               10.1524/zkri.1992.199.1-2.25
_journal_volume                  199
_journal_year                    1992
_chemical_compound_source        'San Venanzo, Italy'
_chemical_formula_sum            'Ca0.5 H14 K0.25 O17.805 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                   23.428
_cell_length_b                   6.557
_cell_length_c                   7.064
_cell_volume                     1085.153
_database_code_amcsd             0011015
_exptl_crystal_density_diffrn    1.522
_cod_original_formula_sum        'K.25 Ca.5 Si6 O17.805 H14'
_cod_database_code               9008410
loop_
_space_group_symop_operation_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 0.44870 0.00000 0.25000 0.03600
Ca1 0.00000 0.50000 0.00000 0.25000 0.01500
Ca2 0.00000 0.50000 0.50000 0.25000 0.00900
Si1 0.11700 0.28920 0.21980 1.00000 0.00800
Si2 0.18370 0.54170 0.50000 0.50000 0.00800
Si3 0.10240 0.93060 0.50000 0.50000 0.00600
O1 0.05930 0.40840 0.25000 1.00000 0.01600
O2 0.17220 0.40770 0.31110 1.00000 0.01500
O3 0.11650 0.06160 0.31200 1.00000 0.02400
O4 0.13510 0.25550 0.00000 0.50000 0.01100
O5 0.14600 0.73940 0.50000 0.50000 0.01700
O6 0.03750 0.85830 0.50000 0.50000 0.02400
O7 0.25000 0.60490 0.50000 0.25000 0.01300
Wat8 0.03790 0.83150 0.00000 0.50000 0.09900
Wat9 0.33170 0.77920 0.00000 0.50000 0.07400
Wat10 0.25000 0.02040 0.18740 0.25000 0.10200
Wat11 0.25000 0.05200 0.50000 0.05500 0.09000