#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331421.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_4331421
loop_
_publ_author_name
'Liu Shengfeng'
'Corbett, J.D.'
_publ_section_title
;
 Ba2 Au Tl7 : an intermetallic compound with a novel condensed structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2471
_journal_page_last               2473
_journal_paper_doi               10.1021/ic035399h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Au Ba2 Tl7'
_chemical_name_systematic        'Ba2 Au Tl7'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.919
_cell_length_b                   5.193
_cell_length_c                   10.447
_cell_volume                     1189.134
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            gold_76.cif
_cod_data_source_block           Au1Ba2Tl7
_cod_original_formula_sum        'Au1 Ba2 Tl7'
_cod_database_code               4331421
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Tl4 Tl 0.1012 0.25 0.4812 1 0.0
Tl7 Tl 0.2988 0.25 0.8519 1 0.0
Tl2 Tl 0.0507 0.75 0.9026 1 0.0
Ba1 Ba 0.2901 0.25 0.502 1 0.0
Tl3 Tl 0.0878 0.25 0.0304 1 0.0
Au1 Au 0.168 0.25 0.2387 1 0.0
Tl6 Tl 0.0535 0.75 0.6073 1 0.0
Ba2 Ba -0.0396 0.25 0.7479 1 0.0
Tl5 Tl 0.202 0.75 0.6473 1 0.0
Tl1 Tl 0.15 0.25 0.7697 1 0.0
