#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002694.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_2002694
_chemical_name_systematic          'Tristrontium tecto-titanodecagallate'
_chemical_formula_structural       'Sr3 (Ti Ga10 O20)'
_chemical_formula_sum              'Ga10 O20 Sr3 Ti'
_publ_section_title
;
Einkristall-Roentgenstrukturanalyse von Sr3 Ti Ga10 O20
;
loop_
_publ_author_name
  'Strunk, M'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    620
_journal_year                      1994
_journal_page_first                323
_journal_page_last                 325
_cell_length_a                     15.451(4)
_cell_length_b                     11.579(3)
_cell_length_c                     5.051(2)
_cell_angle_alpha                  90
_cell_angle_beta                   108.57(1)
_cell_angle_gamma                  90
_cell_volume                       856.6
_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+   4.000
  Ga3+   3.000
  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+   2 a 0. 0. 0. 1.  0 d
  Sr2   Sr2+   4 i 0.2781(1) 0. 0.2776(4) 1.  0 d
  Ti1   Ti4+   2 b 0. 0.5 0. 0.5  0 d
  Ga1   Ga3+   2 b 0. 0.5 0. 0.5  0 d
  Ti2   Ti4+   4 h 0. 0.3658(2) 0.5 0.25  0 d
  Ga2   Ga3+   4 h 0. 0.3658(2) 0.5 0.75  0 d
  Ga3   Ga3+   8 j 0.1395(1) 0.2841(1) 0.1658(3) 1.  0 d
  Ga4   Ga3+   8 j 0.1430(1) 0.1354(1) 0.6535(3) 1.  0 d
  O1    O2-    4 i 0.567(1) 0. 0.390(1) 1.  0 d
  O2    O2-    8 j 0.081(1) 0.253(1) 0.428(1) 1.  0 d
  O3    O2-    8 j 0.425(1) 0.119(1) 0.109(1) 1.  0 d
  O4    O2-    4 i 0.905(1) 0. 0.499(1) 1.  0 d
  O5    O2-    8 j 0.742(1) 0.137(1) 0.343(1) 1.  0 d
  O6    O2-    8 j 0.141 0.142(1) 0.012(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Sr1   0.60(8) 0. -0.44(72) 1.04(10) 0. 1.32(10)
  Sr2   0.68(6) 0. -0.56(6) 0.42(6) 0. 1.94(8)
  Ti1   0.89(12) 0. 0.17(10) 0.58(11) 0. 0.32(10)
  Ga1   0.89(12) 0. 0.17(10) 0.58(11) 0. 0.32(10)
  Ti2   0.60(7) 0. 0.21(6) 0.51(7) 0. 0.42(6)
  Ga2   0.60(7) 0. 0.21(6) 0.51(7) 0. 0.42(6)
  Ga3   0.68(5) 0.03(4) 0.31(3) 0.48(4) 0.07(4) 0.34(4)
  Ga4   1.03(5) 0.06(4) 0.30(4) 0.60(5) 0.06(4) 0.46(5)
_refine_ls_R_factor_all            0.081