#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011944.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_9011944
loop_
_publ_author_name
'Ilyushin, G. D.'
_publ_section_title
;
 New data on the crystal structure of umbite K2ZrSi3O9*H2O
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR Neorganicheskie Materialy'
_journal_page_first              971
_journal_page_last               975
_journal_volume                  29
_journal_year                    1993
_chemical_formula_sum            'H K2 O10 Si3 Ti0.14 Zr0.86'
_chemical_name_mineral           Umbite
_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                   10.207
_cell_length_b                   13.241
_cell_length_c                   7.174
_cell_volume                     969.572
_exptl_crystal_density_diffrn    2.799
_[local]_cod_chemical_formula_sum_orig 'K2 (Zr.86 Ti.14) Si3 O10 H'
_cod_database_code               9011944
_amcsd_database_code             AMCSD#0012343
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
K1 0.07270 0.57800 0.71230 1.00000
K2 0.20930 0.86530 0.64960 1.00000
Zr 0.05000 0.70970 0.26000 0.86000
Ti 0.05000 0.70970 0.26000 0.14000
Si1 0.17600 0.32770 0.50480 1.00000
Si2 0.13760 0.33310 0.91800 1.00000
Si3 0.03280 0.45190 0.23040 1.00000
O1 0.16820 0.68840 0.04170 1.00000
O2 0.98570 0.56380 0.26940 1.00000
O3 0.20860 0.68700 0.43390 1.00000
O4 0.11320 0.23020 0.40860 1.00000
O5 0.05720 0.24100 0.99960 1.00000
O6 0.07920 0.86620 0.24460 1.00000
O7 0.09990 0.35490 0.70010 1.00000
O8 0.15590 0.42650 0.37290 1.00000
O9 0.09490 0.43810 0.01840 1.00000
Wat 0.18140 0.06450 0.62780 1.00000