#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001722.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_1001722
loop_
_publ_author_name
'Fauquier, D'
'Gasperin, M'
_publ_section_title
;
Synthese de monocristaux et etude structurale de La Nb Ti O6
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              258
_journal_page_last               259
_journal_volume                  93
_journal_year                    1970
_chemical_compound_source        synthetic
_chemical_formula_structural     'La Nb Ti O6'
_chemical_formula_sum            'La Nb O6 Ti'
_chemical_name_mineral           'Aeschynite (La)'
_chemical_name_systematic        'Lanthanum niobium titanium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.934
_cell_length_b                   7.572
_cell_length_c                   5.446
_cell_volume                     450.9
_refine_ls_R_factor_all          0.11
_cod_database_code               1001722
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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 0.0421 0.25 0.5403 1. 0 d
Nb1 Nb5+ 8 d 0.1445 -0.0057 0.0362 0.5 0 d
Ti1 Ti4+ 8 d 0.1445 -0.0057 0.0362 0.5 0 d
O1 O2- 8 d -0.026 0.033 0.228 1. 0 d
O2 O2- 8 d 0.21 0.051 0.374 1. 0 d
O3 O2- 4 c 0.144 0.25 -0.019 1. 0 d
O4 O2- 4 c 0.128 -0.25 0.126 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Nb5+ 5.000
Ti4+ 4.000
O2- -2.000
