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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010959.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
_chemical_name_systematic          'Barium titanium cyclo-trisilicate'
_chemical_name_mineral             'Benitoite'
_chemical_compound_source          'from St. Benito, California'
_chemical_formula_structural       'Ba Ti Si3 O9'
_chemical_formula_sum              'Ba O9 Si3 Ti'
_publ_section_title
;
The crystal structure of Benitoite Ba Ti Si3 O9
;
loop_
_publ_author_name                  'Zachariasen, W H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    74
_journal_year                      1930
_journal_page_first                139
_journal_page_last                 146
_cell_length_a                     6.60(1)
_cell_length_b                     6.60(1)
_cell_length_c                     9.71(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       366.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -6 c 2'
_symmetry_Int_Tables_number        188
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Si4+   4.000
  O2-   -2.000
  Ti4+   4.000
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
_cod_database_code 1010959