#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002196.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_2002196
_chemical_name_systematic          'Dilanthanum dititanate'
_chemical_formula_structural       'La2 (Ti2 O7)'
_chemical_formula_sum              'La2 O7 Ti2'
_publ_section_title                'Zur Kristallstruktur von La2 Ti2 O7'
loop_
_publ_author_name
  'Scheunemann, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Inorganic and Nuclear Chemistry'
_journal_volume                    37
_journal_year                      1975
_journal_page_first                1879
_journal_page_last                 1881
_cell_length_a                     25.745
_cell_length_b                     7.81
_cell_length_c                     5.547
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1115.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  La3+   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
  Ti1   Ti4+   4 a 0.0922 0.1364 0.7844 1.  0 d
  Ti2   Ti4+   4 a 0.1943 0.1355 0.2507 1.  0 d
  Ti3   Ti4+   4 a 0.312 0.115 0.7608 1.  0 d
  Ti4   Ti4+   4 a 0.4169 0.1204 0.296 1.  0 d
  La1   La3+   4 a 0.0557 0.3788 0.3024 1.  0 d
  La2   La3+   4 a 0.2024 0.3721 0.7507 1.  0 d
  La3   La3+   4 a 0.3088 0.3751 0.25 1.  0 d
  La4   La3+   4 a 0.4589 0.3728 0.8383 1.  0 d
  O1    O2-    4 a 0.035 0.134 0.577 1.  0 d
  O2    O2-    4 a 0.048 0.121 0.041 1.  0 d
  O3    O2-    4 a 0.099 0.378 0.806 1.  0 d
  O4    O2-    4 a 0.14 0.145 0.455 1.  0 d
  O5    O2-    4 a 0.154 0.119 0.957 1.  0 d
  O6    O2-    4 a 0.207 0.366 0.186 1.  0 d
  O7    O2-    4 a 0.248 0.135 0.504 1.  0 d
  O8    O2-    4 a 0.258 0.103 0.009 1.  0 d
  O9    O2-    4 a 0.301 0.379 0.767 1.  0 d
  O10   O2-    4 a 0.355 0.148 0.459 1.  0 d
  O11   O2-    4 a 0.368 0.09 0.974 1.  0 d
  O12   O2-    4 a 0.402 0.373 0.186 1.  0 d
  O13   O2-    4 a 0.458 0.133 0.558 1.  0 d
  O14   O2-    4 a 0.473 0.112 0.073 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 2002196