#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008155.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
loop_
_publ_author_name
'Guillen, M'
'Bertaut, E F'
_publ_section_title
;
Determination de la structure de La₂ Ti O₅ aux rayons X et aux
neutrons
;
_journal_coden_ASTM              CHDBAN
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie B
;
_journal_page_first              962
_journal_page_last               965
_journal_volume                  262
_journal_year                    1966
_chemical_formula_structural     'La2 Ti O5'
_chemical_formula_sum            'La2 O5 Ti'
_chemical_name_systematic        'Dilanthanum dioxide titanate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.97
_cell_length_b                   11.37
_cell_length_c                   3.93
_cell_volume                     490.2
_exptl_crystal_density_meas      5.5
_refine_ls_R_factor_all          0.058
_cod_database_code               1008155
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ti4+ 4.000
O2- -2.000
