#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100365.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_2100365
_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         orthorhombic
_symmetry_space_group_name_H-M Cmmm
_cell_angle_alpha              90.0
_cell_angle_beta               90.0
_cell_angle_gamma              90.0
_cell_formula_units_Z          8
_cell_length_a                 7.71021(11)
_cell_length_b                 7.69428(11)
_cell_length_c                 7.74755(10)
_cell_volume                   459.620(16)
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z
-4 +x,+y,-z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z
104 -x+1/2,-y+1/2,+z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z
-103 -x+1/2,+y+1/2,-z
-104 +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 0.063(4) 0.019(3) 0.020(2) 0.0 0.0 0.0
O2 0.073(4) 0.044(4) 0.011(2) 0.0 0.0 0.0
O3 0.029(4) 0.021(3) 0.026(3) 0.0 0.0 0.0
O4 0.091(6) 0.007(3) 0.035(3) 0.0 0.0 0.0
O5 0.0179(14) 0.054(2) 0.064(3) 0.002(4) 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 0.2503(8) 0.0 0.0 0.0228(11) Uiso 0.989(5) Nd
Nd2 0.2535(18) 0.0 0.5 0.023(2) Uiso 0.411(5) Nd
Ti 0.0 0.2477(14) 0.2623(4) 0.0164(7) Uiso 0.9 Ti
O1 0.0 0.2805(8) 0.0 0.03371 Uani 1.0 O
O2 0.0 0.2254(10) 0.5 0.0428 Uani 1.0 O
O3 0.0 0.0 0.2111(6) 0.02528 Uani 1.0 O
O4 0.0 0.5 0.2649(7) 0.04457 Uani 1.0 O
O5 0.25 0.25 0.2354(7) 0.04537 Uani 1.0 O
Al 0.0 0.2477(14) 0.2623(4) 0.0164(7) Uiso 0.1 Al
loop_
_atom_type_symbol
Nd
Ti
O
Al