#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001022.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_1001022
_chemical_name_systematic          'DILANTHANUM DITITANIUM OXIDE'
_chemical_formula_structural       'LA2 TI2 O7'
_chemical_formula_sum              'La2 O7 Ti2'
_publ_section_title                'Dititanate de lanthane'
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                2129
_journal_page_last                 2130
_cell_length_a                     7.800(3)
_cell_length_b                     13.011(4)
_cell_length_c                     5.546(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  98.60(2)
_cell_volume                       556.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 1 21'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ti4+   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+   2 a 0.2789(3) 0.1138(2) 0.25 1.  0 d
  La2   La3+   2 a 0.7741(3) 0.0993(2) 0.2543(6) 1.  0 d
  La3   La3+   2 a 0.3502(3) 0.3909(2) 0.8026(6) 1.  0 d
  La4   La3+   2 a 0.8525(3) 0.4164(2) 0.8413(6) 1.  0 d
  Ti1   Ti4+   2 a 0.0320(9) 0.1191(5) 0.7630(16) 1.  0 d
  Ti2   Ti4+   2 a 0.5271(9) 0.1200(5) 0.7598(16) 1.  0 d
  Ti3   Ti4+   2 a 0.0780(9) 0.3228(5) 0.2946(15) 1.  0 d
  Ti4   Ti4+   2 a 0.5833(9) 0.3263(5) 0.2975(15) 1.  0 d
  O1    O2-    2 a 0.776(3) 0.109(2) 0.799(5) 1.  0 d
  O2    O2-    2 a 0.275(4) 0.090(2) 0.698(5) 1.  0 d
  O3    O2-    2 a 0.030(3) 0.016(2) 0.024(6) 1.  0 d
  O4    O2-    2 a 0.479(3) 0.020(2) 0.026(5) 1.  0 d
  O5    O2-    2 a 0.098(3) 0.226(2) 0.969(6) 1.  0 d
  O6    O2-    2 a 0.517(3) 0.229(2) 0.963(5) 1.  0 d
  O7    O2-    2 a 0.033(3) 0.187(2) 0.460(5) 1.  0 d
  O8    O2-    2 a 0.559(3) 0.189(2) 0.455(5) 1.  0 d
  O9    O2-    2 a 0.089(4) 0.409(2) 0.554(3) 1.  0 d
  O10   O2-    2 a 0.613(4) 0.398(2) 0.569(6) 1.  0 d
  O11   O2-    2 a 0.121(3) 0.432(2) 0.078(5) 1.  0 d
  O12   O2-    2 a 0.599(3) 0.440(2) 0.089(5) 1.  0 d
  O13   O2-    2 a 0.327(3) 0.312(1) 0.323(4) 1.  0 d
  O14   O2-    2 a 0.825(3) 0.300(2) 0.221(5) 1.  0 d
_refine_ls_R_factor_all            0.075
_cod_database_code 1001022