#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008953.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_1008953
_chemical_name_systematic          'Dilanthanum dititanosilicate'
_chemical_formula_structural       'La2 (Ti2 Si O9)'
_chemical_formula_sum              'La2 O9 Si Ti2'
_publ_section_title
;
Synthese et structure cristalline d'un nouveau silicate de lanthane et
de titane
;
loop_
_publ_author_name
  'Benbertal, D'
  'Mosset, A'
  'Trombe, J C'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    29
_journal_year                      1994
_journal_page_first                47
_journal_page_last                 54
_cell_length_a                     17.02899(300)
_cell_length_b                     5.7415(4)
_cell_length_c                     7.631(1)
_cell_angle_alpha                  90
_cell_angle_beta                   111.221(8)
_cell_angle_gamma                  90
_cell_volume                       695.5
_cell_formula_units_Z              4
_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
  La3+   3.000
  Ti4+   4.000
  Si4+   4.000
  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
  La1   La3+   4 i 0.21084(2) 0. 0.30163(5) 1.  0 d
  La2   La3+   4 i 0.39449(2) 0.5 0.30461(5) 1.  0 d
  Ti1   Ti4+   4 g 0.5 0.2581(2) 0. 1.  0 d
  Ti2   Ti4+   4 i 0.41795(7) 0. 0.5494(2) 1.  0 d
  Si1   Si4+   4 i 0.3388(1) 0. 0.0201(3) 1.  0 d
  O1    O2-    8 j 0.3832(2) 0.2447(7) -0.0119(5) 1.  0 d
  O2    O2-    4 i 0.2455(4) 0. 0.868(1) 1.  0 d
  O3    O2-    4 i 0.3463(4) 0. 0.2366(7) 1.  0 d
  O4    O2-    8 j 0.3397(2) 0.2388(6) 0.5179(5) 1.  0 d
  O5    O2-    4 i 0.5250(3) 0.5 0.1791(7) 1.  0 d
  O6    O2-    4 h 0.5 0.2208(9) 0.5 1.  0 d
  O7    O2-    4 i 0.4728(3) 0. 0.8149(7) 1.  0 d
_refine_ls_R_factor_all            0.021