#------------------------------------------------------------------------------
#$Date: 2008-01-27 15:50:57 +0100 (Sun, 27 Jan 2008) $
#$Revision: 30 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100364.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_2100364
_journal_coeditor_code           BK5024
_journal_date_accepted           2005-12-08
_journal_date_recd_electronic    2005-09-19
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              60
_journal_page_last               67
_journal_paper_category          FA
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Al0.1 Nd0.7 O3 Ti0.9'
_chemical_formula_weight         194.76
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.042(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.67637(12)
_cell_length_b                   7.64297(12)
_cell_length_c                   7.71137(12)
_cell_volume                     452.428(19)
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.030(3) 0.006(3) 0.0080(17) 0.0 0.0 0.0
O2 0.059(4) 0.042(4) 0.0023(18) 0.0 0.0 0.0
O3 0.011(3) 0.015(2) 0.008(2) 0.0 0.0 0.0
O4 0.026(3) 0.005(2) 0.016(2) 0.0 0.0 0.0
O5 0.0008(10) 0.030(3) 0.044(2) -0.005(2) 0.0 0.0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Nd1 0.2522(6) 0.0 0.0021(8) 0.0091(9) Uiso 0.970(5) Nd
Nd2 0.2493(14) 0.0 0.5096(17) 0.0097(18) Uiso 0.430(5) Nd
Ti 0.0046(11) 0.2474(9) 0.2606(5) 0.0053(6) Uiso 0.9 Ti
O1 0.0 0.2827(6) 0.0 0.01449 Uani 1.0 O
O2 0.0 0.2231(8) 0.5 0.0344 Uani 1.0 O
O3 0.0135(7) 0.0 0.2092(5) 0.01148 Uani 1.0 O
O4 -0.0297(8) 0.5 0.2683(5) 0.01557 Uani 1.0 O
O5 0.2536(8) 0.2730(7) 0.2338(4) 0.02488 Uani 1.0 O
Al 0.0046(11) 0.2474(9) 0.2606(5) 0.0053(6) Uiso 0.1 Al
loop_
_atom_type_symbol
Nd
Ti
O
Al