#------------------------------------------------------------------------------
#$Date: 2015-10-10 02:25:44 +0200 (Sat, 10 Oct 2015) $
#$Revision: 164059 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/63/1536380.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_1536380
loop_
_publ_author_name
'Kaiser, V.'
'Babel, D.'
_publ_section_title
;
 Zur Kristallstruktur von Ba3 Al2 F12
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              794
_journal_page_last               798
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Al2 Ba3 F12'
_chemical_name_systematic        'Ba3 (Al2 F12)'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.203
_cell_length_b                   9.885
_cell_length_c                   9.522
_cell_volume                     960.357
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kaiser_ZAACAB_2004_1294.cif
_cod_data_source_block           Al2Ba3F12
_cod_original_cell_volume        960.3571
_cod_database_code               1536380
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-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+2 0 0.5 0.24839 1 0.0
F6 F-1 0.0508 0.2323 0.215 1 0.0
F1 F-1 0 0 0.1348 1 0.0
F7 F-1 0.3965 0.4075 0.1363 1 0.0
F4 F-1 0.1416 0.4654 0 1 0.0
F2 F-1 0.0927 0.8003 0 1 0.0
Al1 Al+3 0.39852 0.35746 0.31415 1 0.0
Ba2 Ba+2 0.22891 0.21 0 1 0.0
Ba3 Ba+2 0.64465 0.35061 0 1 0.0
F8 F-1 0.253 0.4472 0.3515 1 0.0
F5 F-1 0.3121 0.2032 0.2786 1 0.0
F3 F-1 0.4751 0.1442 0 1 0.0
