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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/9/01/46/9014635.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_9014635
loop_
_publ_author_name
'Wierzbicka-Wieczorek M'
'Kolitsch, U.'
'Tillmanns, E.'
_publ_section_title
;
 Synthesis and structural study of five new trisilicates, BaREE2Si3O10
 (REE = Gd, Er, Yb, Sc) and SrY2Si3O10,
 including a review on the geometry of the Si3O10 unit
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              245
_journal_page_last               258
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O10 Si3 Yb2'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.50
_cell_angle_gamma                90
_cell_length_a                   5.377
_cell_length_b                   12.1172
_cell_length_c                   6.790
_cell_volume                     424.179
_database_code_amcsd             0017781
_exptl_crystal_density_diffrn    5.697
_[local]_cod_chemical_formula_sum_orig 'Ba Yb2 Si3 O10'
_cod_database_code               9014635
_amcsd_formula_title             BaYb2Si3O10
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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 0.00857 0.00896 0.00648 0.00000 0.00306 0.00000
Yb 0.00563 0.00490 0.00360 -0.00092 0.00122 -0.00038
Si1 0.00410 0.00560 0.00380 0.00000 0.00140 0.00000
Si2 0.00490 0.00490 0.00360 0.00010 0.00110 0.00010
O1 0.00400 0.00540 0.00810 0.00000 0.00300 0.00000
O2 0.00320 0.00620 0.00520 0.00000 -0.00140 0.00000
O3 0.00690 0.00990 0.00770 -0.00320 0.00280 -0.00350
O4 0.00850 0.00560 0.01160 0.00140 0.00170 -0.00120
O5 0.01110 0.01140 0.00420 0.00450 0.00210 0.00150
O6 0.00740 0.00910 0.00750 -0.00260 0.00360 -0.00160
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.76007 0.25000 0.02023 0.00782
Yb 0.15608 0.09969 0.68186 0.00473
Si1 0.58060 0.25000 0.48781 0.00444
Si2 0.30406 0.05998 0.21198 0.00450
O1 0.36930 0.25000 0.61470 0.00750
O2 0.87670 0.25000 0.63420 0.00540
O3 0.54730 0.14243 0.33700 0.00800
O4 0.43650 -0.05640 0.19210 0.00880
O5 0.16200 0.12120 -0.00120 0.00890
O6 0.10180 0.04972 0.35210 0.00770