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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010959
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The crystal structure of Benitoite Ba Ti Si3 O9
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              139
_journal_page_last               146
_journal_volume                  74
_journal_year                    1930
_chemical_compound_source        'from St. Benito, California'
_chemical_formula_structural     'Ba Ti Si3 O9'
_chemical_formula_sum            'Ba O9 Si3 Ti'
_chemical_name_mineral           Benitoite
_chemical_name_systematic        'Barium titanium cyclo-trisilicate'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      188
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.60(1)
_cell_length_b                   6.60(1)
_cell_length_c                   9.71(1)
_cell_volume                     366.3
_cod_database_code               1010959
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d
Si1 Si4+ 6 k 0.222 -0.056 0.25 1. 0 d
O1 O2- 6 k 0.222 0.194 0.25 1. 0 d
Ti1 Ti4+ 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 12 l 0.347 -0.083 0.1167 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Si4+ 4.000
O2- -2.000
Ti4+ 4.000