#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016634
loop_
_publ_author_name
'Ardit, M.'
'Dondi, M.'
'Cruciani, G.'
_publ_section_title
;
 Structural stability, cation ordering, and local
 relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
 Note: Sample label: N00
;
_journal_name_full               'American Mineralogist'
_journal_page_first              910
_journal_page_last               917
_journal_paper_doi               10.2138/am.2012.3977
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.5 Nb0.5 O2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.62
_cell_angle_gamma                90
_cell_length_a                   12.1545
_cell_length_b                   3.7350
_cell_length_c                   6.4884
_cell_volume                     280.735
_database_code_amcsd             0019051
_exptl_crystal_density_diffrn    4.351
_cod_original_formula_sum        '(Al.5 Nb.5) O2'
_cod_database_code               9016634
_amcsd_formula_title             AlNbO4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 0.19362 0.00000 0.30116 0.80000 0.01270
Nb1 0.19362 0.00000 0.30116 0.20000 0.01270
Al2 0.10250 0.00000 0.73176 0.20000 0.00683
Nb2 0.10250 0.00000 0.73176 0.80000 0.00683
O1 0.13580 0.00000 0.00990 1.00000 0.01310
O2 0.05640 0.00000 0.36360 1.00000 0.02170
O3 0.36150 0.00000 0.29850 1.00000 0.01390
O4 0.26220 0.00000 0.64320 1.00000 0.00150
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019051
