#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200818.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_2200818
loop_
_publ_author_name
'Lee, Eun Kwang'
'Miller, Gordon J.'
'Kang, Sung Kwon'
_publ_section_title
;
The intermetallic compound BaAuSb
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i17
_journal_page_last               i18
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Ba Au Sb'
_chemical_formula_moiety         'Ba Au Sb'
_chemical_formula_sum            'Au Ba Sb'
_chemical_formula_weight         456.06
_symmetry_cell_setting           hexagonal
_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                   4.7461(6)
_cell_length_b                   4.7461(6)
_cell_length_c                   9.3075(11)
_cell_measurement_temperature    293(2)
_cell_volume                     181.57(4)
_exptl_crystal_density_diffrn    8.342
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba 0 0 0 .0073(7) Uani d S 1 . . Ba
Au .3333 .6667 .25 .0118(7) Uani d S 1 . . Au
Sb .3333 .6667 .75 .0062(7) Uani d S 1 . . Sb
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
Ba .0078(10) .0078(10) .0064(12) .0039(5) 0 0
Au .0105(8) .0105(8) .0144(9) .0052(4) 0 0
Sb .0042(9) .0042(9) .0103(11) .0021(4) 0 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba Sb 13_666 3.5948(3) ?
Ba Sb 1_444 3.5948(3) ?
Ba Sb 13_566 3.5948(3) ?
Ba Sb 1_544 3.5948(3) ?
Ba Au 13_565 3.5948(3) ?
Ba Au 1_545 3.5948(3) ?
Ba Sb 13_556 3.5948(3) ?
Ba Sb 1_554 3.5948(3) ?
Ba Au 1_445 3.5948(3) ?
Ba Au 13_665 3.5948(3) ?
Au Sb 13_676 2.7402(3) ?
Au Sb 13_566 2.7402(4) ?
Au Sb 13_666 2.7402(3) ?
Au Ba 4_665 3.5948(3) ?
Au Ba 1_565 3.5948(3) ?
Au Ba 4_565 3.5948(3) ?
Au Ba 1_665 3.5948(3) ?
Sb Au 13_676 2.7402(3) ?
Sb Au 13_566 2.7402(4) ?
Sb Au 13_666 2.7402(3) ?
Sb Ba 1_666 3.5948(3) ?
Sb Ba 4_565 3.5948(3) ?
Sb Ba 1_566 3.5948(3) ?
Sb Ba 1_556 3.5948(3) ?
Sb Ba 4_665 3.5948(3) ?