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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008168.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_9008168
loop_
_publ_author_name
'Fisher, V. K.'
_publ_section_title
;
 Verfeinerung der kristallstruktur von benitoit BaTi[Si3O9]
 Sample: Dallas Gem Mine, San Benito, Ca
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              222
_journal_page_last               243
_journal_volume                  129
_journal_year                    1969
_chemical_formula_sum            'Ba O9 Si3 Ti'
_chemical_name_mineral           Benitoite
_space_group_IT_number           188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6410
_cell_length_b                   6.6410
_cell_length_c                   9.759
_cell_formula_units_Z            2
_cell_volume                     372.737
_database_code_amcsd             0010684
_exptl_crystal_density_diffrn    3.684
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9008168
loop_
_space_group_symop_operation_xyz
x,y,z
x,x-y,-z
-x+y,-x,1/2-z
-y,-x,1/2+z
-y,x-y,z
-x+y,y,-z
x,y,1/2-z
x,x-y,1/2+z
-x+y,-x,z
-y,-x,-z
-y,x-y,1/2-z
-x+y,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
Si 0.00380 0.00357 0.00318 0.00199 0.00000 0.00000
O1 0.00637 0.00550 0.01356 0.00298 0.00000 0.00000
O2 0.00778 0.00897 0.00782 0.00395 0.00139 0.00407
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.66667 0.33333 0.00000
Ti 0.33333 0.66667 0.00000
Si 0.07113 0.28941 0.25000
O1 0.25348 0.19273 0.25000
O2 0.08800 0.43019 0.11275
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010684