#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009549.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_9009549
loop_
_publ_author_name
'Ilyushin, G. D.'
'Voronkov, A. A.'
'Ilyukhin, V. V.'
'Nevskii, N. N.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of natural monoclinic catapleiite, Na2ZrSi3O9*2H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              623
_journal_page_last               627
_journal_volume                  260
_journal_year                    1981
_chemical_formula_sum            'H4 Na2 O11 Si3 Zr'
_chemical_name_mineral           Catapleiite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                147.46
_cell_length_a                   23.917
_cell_length_b                   20.148
_cell_length_c                   7.432
_cell_volume                     1926.355
_exptl_crystal_density_diffrn    2.769
_[local]_cod_chemical_formula_sum_orig 'Na2 Zr Si3 O11 H4'
_cod_database_code               9009549
_amcsd_database_code             AMCSD#0012315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.04382 0.02681 0.03070 0.02904 -0.00181 -0.00037
Na2 0.06658 0.04644 0.05362 0.04379 -0.00416 0.00625
Na3 0.01088 0.00526 0.02355 0.00644 0.00299 -0.00373
Na4 0.03227 0.03973 0.01932 0.03439 0.00000 0.00000
Na5 0.02627 0.03037 0.02868 0.02606 0.00456 0.01009
Zr1 0.01355 0.01169 0.01224 0.01124 0.00028 -0.00009
Zr2 0.01279 0.01097 0.01124 0.01047 0.00000 0.00000
Si1 0.00632 0.00522 0.00449 0.00514 -0.00131 -0.00133
Si2 0.00760 0.00659 0.00334 0.00629 0.00172 0.00129
Si3 0.00418 0.00372 0.00639 0.00327 0.00008 0.00018
O1 0.02241 0.02967 0.02638 0.02459 -0.00214 -0.00276
O2 0.01902 0.00809 0.03055 0.01032 -0.00067 -0.00093
O3 0.00916 0.01437 0.00694 0.00810 0.00073 0.00046
O4 0.02434 0.01739 0.02572 0.01815 0.00600 0.01026
O5 0.02600 0.03061 0.02373 0.02693 0.00515 -0.00052
O6 0.00641 0.00972 0.00765 0.00472 -0.00108 -0.00177
O7 0.03085 0.02005 0.02092 0.02264 -0.00388 -0.00747
O8 0.03178 0.02531 0.02280 0.02625 -0.00398 0.00095
O9 0.01000 0.01407 0.00965 0.00819 -0.00610 -0.00406
Wat1 0.05724 0.05462 0.06607 0.04575 -0.00406 0.00137
Wat2 0.06192 0.05596 0.05435 0.04862 -0.00707 -0.00256
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 0.00000 0.00000 0.50000 0.66670
Na2 0.25000 0.00000 0.25000 0.66670
Na3 0.25000 0.00000 0.75000 0.66670
Na4 0.00000 0.25000 0.50590 0.66670
Na5 0.25310 0.25500 0.75680 0.66670
Zr1 0.00000 0.00000 0.00000 1.00000
Zr2 0.00000 0.25000 0.00740 1.00000
Si1 0.09760 0.22210 0.29960 1.00000
Si2 0.09950 0.22520 0.70770 1.00000
Si3 0.19720 0.57230 0.99850 1.00000
O1 0.36610 0.92330 0.49120 1.00000
O2 0.36660 0.05860 0.51000 1.00000
O3 0.04930 0.17470 0.50450 1.00000
O4 0.07110 0.12850 0.80270 1.00000
O5 0.06410 0.25580 0.80580 1.00000
O6 0.22650 0.35440 0.67790 1.00000
O7 0.06200 0.12030 0.20200 1.00000
O8 0.06900 0.26250 0.20620 1.00000
O9 0.22390 0.34550 0.32620 1.00000
Wat1 0.33150 0.03620 0.00780 1.00000
Wat2 0.33710 0.88160 0.99080 1.00000