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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/33/1533306.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_1533306
loop_
_publ_author_name
'Zhang, Q.-A.'
'Akiba, E.'
'Nakamura, Y.'
'Kamiyama, T.'
'Oikawa, K.'
_publ_section_title
;
 Hydrogen-induced phase decomposition of Ba7 Al13 and the crystal
 structure of Ba2 Al H7
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              180
_journal_page_last               186
_journal_volume                  361
_journal_year                    2003
_chemical_formula_sum            'Al Ba2 D7'
_chemical_name_systematic        'Ba2 Al D7'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.29
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.197
_cell_length_b                   10.237
_cell_length_c                   8.509
_cell_volume                     1127.301
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Zhang_JALCEU_2003_107.cif
_cod_data_source_block           D7Al1Ba2
_cod_original_sg_symbol_Hall     '-C 2yc (x+z,y,-x)'
_cod_original_formula_sum        'D7 Al1 Ba2'
_cod_database_code               1533306
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
-x,-y,-z
x-1/2,-y,z
x+1/2,y+1/2,z+1/2
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x,-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
D7 D-1 0.693 0.864 0.322 1 0.0
D2 D-1 0.846 0.974 0.135 1 0.0
D4 D-1 0.844 0.104 0.387 1 0.0
Al1 Al+3 0.927 0.096 0.235 1 0.0
D3 D-1 0.023 0.999 0.325 1 0.0
D6 D-1 0.832 0.207 0.115 1 0.0
D1 D-1 0.004 0.116 0.077 1 0.0
Ba1 Ba+2 0.3459 0.5848 0.3249 1 0.0
Ba2 Ba+2 0.1084 0.3247 0.0852 1 0.0
D5 D-1 0.983 0.249 0.324 1 0.0
