#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331420.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_4331420
loop_
_publ_author_name
'Corbett, J.D.'
'Liu Shengfeng'
_publ_section_title
;
 Synthesis, structure and bonding of Ba Au Tl3 and Ba Au In3:
 stabilization of (Ba Al4)-type examples of the heavier triels through
 gold substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4988
_journal_page_last               4993
_journal_paper_doi               10.1021/ic040010r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Au Ba Tl3'
_chemical_name_systematic        'Ba (Au Tl3)'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8604
_cell_length_b                   4.8604
_cell_length_c                   12.18
_cell_volume                     287.734
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            gold_74.cif
_cod_data_source_block           Au1Ba1Tl3
_cod_original_cell_volume        287.7341
_cod_original_formula_sum        'Au1 Ba1 Tl3'
_cod_database_code               4331420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
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
Ba1 Ba 0 0 0 1 0.0
Tl1 Tl 0 0.5 0.25 1 0.0
Au1 Au 0 0 0.389 0.5 0.0
Tl2 Tl 0 0 0.389 0.5 0.0
