#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013816.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_9013816
loop_
_publ_author_name
'Wierzbicka-Wieczorek M'
'Kolitsch, U.'
'Tillmanns, E.'
_publ_section_title
;
 The crystal structures of three new complex silicates of sandium
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              51
_journal_page_last               68
_journal_paper_doi               10.3749/canmin.48.1.51
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_structural     RbBaSc(Si3O9)
_chemical_formula_sum            'Ba O9 Rb Sc Si3'
_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                 90.07
_cell_angle_gamma                90
_cell_length_a                   6.957
_cell_length_b                   10.199
_cell_length_c                   11.881
_cell_formula_units_Z            4
_cell_volume                     843.009
_database_code_amcsd             0006317
_exptl_crystal_density_diffrn    3.908
_cod_original_formula_sum        'Rb Ba Sc Si3 O9'
_cod_database_code               9013816
_amcsd_formula_title             RbBaScSi3O9
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rb 0.24420 0.55434 0.57947 0.01576
Ba 0.24119 0.44084 0.91236 0.01100
Sc 0.25646 0.50412 0.23416 0.00641
Si1 0.31093 0.26411 0.44195 0.00632
Si2 0.00786 0.25153 0.62327 0.00636
Si3 0.43439 0.25320 0.68364 0.00650
O1 0.35690 0.37539 0.35277 0.01150
O2 0.34890 0.11341 0.40971 0.00940
O3 0.09410 0.28422 0.49568 0.01010
O4 0.46000 0.29258 0.54950 0.01100
O5 -0.12350 0.37269 0.65380 0.01440
O6 -0.08380 0.10734 0.61150 0.01100
O7 0.19840 0.24644 0.70620 0.01600
O8 0.50350 0.37039 0.76207 0.01120
O9 0.50620 0.10667 0.70490 0.01400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006317
