#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002232.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_2002232
_chemical_name_systematic          'Strontium titanium oxide (2/6/13)'
_chemical_formula_structural       'Sr2 Ti6 O13'
_chemical_formula_sum              'O13 Sr2 Ti6'
_publ_section_title
;
Oxotitanate mit gemischter Valenz, II. Zur Kenntnis von Sr2 Ti6 O13
;
loop_
_publ_author_name
  'Schmachtel, J'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_volume                    35
_journal_year                      1980
_journal_page_first                4
_journal_page_last                 6
_cell_length_a                     15.25
_cell_length_b                     3.769
_cell_length_c                     9.164
_cell_angle_alpha                  90
_cell_angle_beta                   99.15
_cell_angle_gamma                  90
_cell_volume                       520.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Ti4+   3.670
  O2-   -2.000
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
  Sr1   Sr2+   4 i 0.4573 0. 0.2533 1.  0 d
  Ti1   Ti4+   4 i 0.1142 0. 0.0974 1.  0 d
  Ti2   Ti4+   4 i 0.1682 0. 0.4366 1.  0 d
  Ti3   Ti4+   4 i 0.2296 0. 0.7723 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 i 0.238 0. 0.243 1.  0 d
  O3    O2-    4 i 0.073 0. 0.294 1.  0 d
  O4    O2-    4 i 0.296 0. 0.572 1.  0 d
  O5    O2-    4 i 0.128 0. 0.616 1.  0 d
  O6    O2-    4 i 0.359 0. 0.885 1.  0 d
  O7    O2-    4 i 0.158 0. 0.914 1.  0 d
_refine_ls_R_factor_all            0.059