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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015977.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_9015977
loop_
_publ_author_name
'Dadachov, M.'
'Le Bail, A.'
_publ_section_title
;
 Structure of zeolitic K2TiSi3O9*(H2O) determined ab initio from
 powder diffraction data
 _cod_database_code 1000136
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              381
_journal_page_last               390
_journal_volume                  34
_journal_year                    1997
_chemical_formula_sum            'K2 O10 Si3 Ti'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.1362
_cell_length_b                   9.9084
_cell_length_c                   12.9414
_cell_volume                     915.065
_database_code_amcsd             0012608
_exptl_crystal_density_diffrn    2.688
_[local]_cod_chemical_formula_sum_orig 'Ti K2 Si3 O10'
_cod_database_code               9015977
_amcsd_formula_title             K2TiSi3O9*(H2O)
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.74170 0.04500 0.28900
K1 0.79430 0.43140 0.58040
K2 0.34660 0.20620 0.13540
Si1 0.77290 0.04100 0.54720
Si2 0.99190 0.32160 0.32710
Si3 0.57580 0.35660 0.32960
O1 0.94860 0.16550 0.30340
O2 0.79810 0.39820 0.34660
O3 0.57680 0.19860 0.31450
O4 0.62760 0.16000 0.57430
O5 0.51850 0.94130 0.26090
O6 0.74450 0.92630 0.63230
O7 0.98610 0.10300 0.56010
O8 0.89930 0.89140 0.26850
O9 0.73020 0.98730 0.43370
O10 0.38040 0.18630 0.92740