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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008155.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_1008155
_chemical_name_systematic          'Dilanthanum dioxide titanate'
_chemical_formula_structural       'La2 Ti O5'
_chemical_formula_sum              'La2 O5 Ti'
_publ_section_title
;
Determination de la structure de La~2~ Ti O~5~ aux rayons X et aux
neutrons
;
loop_
_publ_author_name
  'Guillen, M'
  'Bertaut, E F'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie B
;
_journal_coden_ASTM                CHDBAN
_journal_volume                    262
_journal_year                      1966
_journal_page_first                962
_journal_page_last                 965
_cell_length_a                     10.97
_cell_length_b                     11.37
_cell_length_c                     3.93
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       490.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.5
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,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+   4 c 0.13579(46) 0.06190(49) 0.25 1.  0 d
  La2   La3+   4 c 0.40472(44) 0.21579(47) 0.75 1.  0 d
  Ti1   Ti4+   4 c 0.19282(89) 0.37055(99) 0.25 1.  0 d
  O1    O2-    4 c 0.00810(86) 0.10414(90) 0.75 1.  0 d
  O2    O2-    4 c 0.27380(84) 0.03649(96) 0.75 1.  0 d
  O3    O2-    4 c 0.23797(84) 0.37438(95) 0.75 1.  0 d
  O4    O2-    4 c 0.28038(64) 0.23319(77) 0.25 1.  0 d
  O5    O2-    4 c 0.03950(84) 0.33006(73) 0.25 1.  0 d
_refine_ls_R_factor_all            0.058