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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005286.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_9005286
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Pushcharovsky, D. Y.'
'Pekov, I. V.'
_publ_section_title
;
 Crystal structure of shomiokite-(Y), Na3Y(CO3)3*3H2O
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1249
_journal_page_last               1255
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'C3 H6 Na3 O12 Y'
_chemical_name_mineral           Shomiokite-(Y)
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.358
_cell_length_b                   10.034
_cell_length_c                   5.946
_cell_volume                     1035.616
_exptl_crystal_density_diffrn    2.514
_[local]_cod_chemical_formula_sum_orig 'Na3 Y C3 O12 H6'
_cod_database_code               9005286
_amcsd_database_code             AMCSD#0006574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.45270 0.37400 0.91460 0.02540
Na2 0.36230 0.13930 0.40700 0.02920
Na3 0.08120 0.48400 0.41350 0.02540
Y 0.16180 0.17810 0.69930 0.01310
C1 0.39990 0.44770 0.41100 0.01780
C2 0.30580 0.19220 0.91200 0.02030
C3 0.07860 0.38110 0.91900 0.01780
O1 0.24650 0.26860 0.96800 0.02280
O2 0.04590 0.47060 0.03400 0.02160
O3 0.06900 0.25210 0.95700 0.02160
O4 0.12540 0.40760 0.75800 0.02410
O5 0.16720 0.00420 0.96300 0.02160
O6 0.29690 0.11600 0.74400 0.02790
O7 0.36860 0.19920 0.02500 0.02660
O8 0.42240 0.34560 0.52200 0.02280
O9 0.43760 0.49880 0.24900 0.02280
Ow1 0.06530 0.22000 0.41100 0.02660
Ow2 0.22530 0.30800 0.40900 0.03680
Ow3 0.19270 0.01690 0.40600 0.03550
H1 0.02000 0.17000 0.46000 0.03800
H2 0.06000 0.22000 0.26000 0.03800
H3 0.22000 0.31000 0.25000 0.03800
H4 0.29000 0.35000 0.37000 0.03800
H5 0.18000 0.04000 0.21000 0.03800
H6 0.24000 -0.02000 0.42000 0.03800