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#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013789.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_9013789
loop_
_publ_author_name
'Kolitsch, U.'
'Wierzbicka-Wieczorek M'
'Tillmanns, E.'
_publ_section_title
;
 Crystal chemistry and topology of two flux-grown yttrium silicates, BaKYSi2O7 and Cs3YSi8O19
 Locality: synthetic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              421
_journal_page_last               431
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'Ba K O7 Si2 Y'
_chemical_name_mineral           BaKYSi2O7
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.61
_cell_angle_gamma                90
_cell_length_a                   9.775
_cell_length_b                   5.718
_cell_length_c                   13.096
_cell_volume                     708.312
_exptl_crystal_density_diffrn    4.065
_[local]_cod_chemical_formula_sum_orig 'Ba K Y Si2 O7'
_cod_database_code               9013789
_amcsd_database_code             AMCSD#0006245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-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
Ba 0.00893 0.00803 0.01092 -0.00069 0.00267 0.00081
K 0.00880 0.01490 0.03370 0.00003 0.00517 -0.00130
Y 0.00541 0.00568 0.00556 -0.00011 0.00145 -0.00013
Si1 0.00510 0.00520 0.00510 -0.00040 0.00090 -0.00001
Si2 0.00500 0.00570 0.00640 -0.00012 0.00178 -0.00045
O1 0.01320 0.01260 0.01140 -0.00440 0.00170 -0.00410
O2 0.01080 0.00890 0.01580 0.00150 -0.00080 0.00240
O3 0.00690 0.00960 0.01030 -0.00010 0.00260 -0.00070
O4 0.00780 0.01660 0.00810 -0.00370 0.00210 0.00080
O5 0.01110 0.01670 0.01160 0.00210 0.00720 0.00120
O6 0.01090 0.00780 0.01460 -0.00260 0.00390 -0.00290
O7 0.01030 0.00720 0.01020 0.00210 0.00330 0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.63676 0.76922 0.17212 0.00926
K 0.13201 0.26406 0.13885 0.01916
Y 0.76069 0.24063 0.02162 0.00554
Si1 0.44792 0.27157 0.12132 0.00521
Si2 0.97508 0.75487 0.14618 0.00563
O1 0.36322 0.08040 0.03933 0.01260
O2 0.39106 0.53490 0.09229 0.01260
O3 0.61843 0.25820 0.13816 0.00880
O4 0.41496 0.20310 0.23643 0.01080
O5 0.07325 0.76080 0.06444 0.01230
O6 0.86372 0.53810 0.12693 0.01100
O7 0.89240 0.00070 0.15120 0.00910