#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/80/9008010.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_9008010
loop_
_publ_author_name
'Zachariasen, W. H.'
_publ_section_title
;
 The crystal structure of benitoite, BaTiSi3O9
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              139
_journal_page_last               146
_journal_volume                  74
_journal_year                    1930
_chemical_compound_source        'Dallas Gem Mine, San Benito, Ca'
_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                   6.60
_cell_length_b                   6.60
_cell_length_c                   9.74
_cell_formula_units_Z            2
_cell_volume                     367.432
_database_code_amcsd             0010497
_exptl_crystal_density_diffrn    3.737
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9008010
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_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 0.05600 0.27800 0.25000
O1 0.22200 0.19500 0.25000
O2 0.08300 0.43000 0.11700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010497
