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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/4/12/39/4123998.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_4123998
loop_
_publ_author_name
'Bjoerling, T.'
'Haeussermann, U.'
_publ_section_title
;
 Polyanionic hydrides from polar intermetallics Ae E2 (Ae = Ca, Sr, Ba; E
 = Al, Ga, In)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              817
_journal_page_last               824
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Ba D2 Ga2'
_chemical_name_systematic        'Ba Ga2 D2'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.5286
_cell_length_b                   4.5286
_cell_length_c                   4.8991
_cell_volume                     87.011
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Bjoerling_JACSAT_2006_698.cif
_cod_data_source_block           D2Ba1Ga2
_cod_original_cell_volume        87.01115
_cod_original_formula_sum        'D2 Ba1 Ga2'
_cod_database_code               4123998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
D1 D 0.3333 0.6667 0.1232 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
Ga1 Ga 0.3333 0.6667 0.468 1 0.0
