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#$Date: 2015-09-18 00:07:21 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/15/1531586.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_1531586
loop_
_publ_author_name
'Kandpal, H.C.'
'Seshadri, R.'
_publ_section_title
;
 First-principles electronic structure of the delafossites A B O2 (A= Cu,
 Ag, Au; B = Al, Ga, Sc, In, y): evolution of d(10)-d(10) interactions
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1045
_journal_page_last               1052
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'Al Au O2'
_chemical_name_systematic        'Au Al O2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.8869
_cell_length_b                   2.8869
_cell_length_c                   12.3626
_cell_volume                     89.229
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Kandpal_SSSCFJ_2002_885.cif
_cod_data_source_block           Al1Au1O2
_cod_original_cell_volume        89.22857
_cod_chemical_formula_sum_orig   'Al1 Au1 O2'
_cod_database_code               1531586
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.3333 0.6667 0.075 1 0.0
Au1 Au+1 0.3333 0.6667 0.25 1 0.0
Al1 Al+3 0 0 0 1 0.0