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#$Date: 2015-07-11 15:55:13 +0300 (Sat, 11 Jul 2015) $
#$Revision: 144736 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/40/1524075.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_1524075
loop_
_publ_author_name
'Blake, N.P.'
'Metiu, H.'
'Latturner, S.'
'Bryan, D.'
'Stucky, G.D.'
'Mollnitz, L.'
_publ_section_title
;
 Structure and stability of the clathrates Ba8 Ga16 Ge30, Sr8 Ga16 Ge30,
 Ba8 Ga16 Si30, and Ba8 In16 Sn30
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              10063
_journal_page_last               10074
_journal_volume                  114
_journal_year                    2001
_chemical_formula_sum            'Ba3.5 Ga15.9912 Si30.0088'
_chemical_name_systematic        'Ba8 Ga16 Si30'
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.5397
_cell_length_b                   10.5397
_cell_length_c                   10.5397
_cell_volume                     1170.805
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Blake_JCPSA6_2001_85.cif
_cod_data_source_block           Ba3.5Ga15.9912Si30.0088
_cod_database_code               1524075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
x,-y,-z
y+1/2,x+1/2,-z+1/2
-x,y,-z
-y+1/2,-x+1/2,-z+1/2
z,x,y
-x+1/2,z+1/2,y+1/2
-z,-x,y
x+1/2,-z+1/2,y+1/2
z,-x,-y
x+1/2,z+1/2,-y+1/2
-z,x,-y
-x+1/2,-z+1/2,-y+1/2
y,z,x
y,-z,-x
z+1/2,y+1/2,-x+1/2
-y,z,-x
-z+1/2,-y+1/2,-x+1/2
-y,-z,x
z+1/2,-y+1/2,x+1/2
-z+1/2,y+1/2,x+1/2
-x,-y,-z
y-1/2,-x-1/2,-z-1/2
x,y,-z
-y-1/2,x-1/2,-z-1/2
-x,y,z
-y-1/2,-x-1/2,z-1/2
x,-y,z
y-1/2,x-1/2,z-1/2
-z,-x,-y
x-1/2,-z-1/2,-y-1/2
z,x,-y
-x-1/2,z-1/2,-y-1/2
-z,x,y
-x-1/2,-z-1/2,y-1/2
z,-x,y
x-1/2,z-1/2,y-1/2
-y,-z,-x
-y,z,x
-z-1/2,-y-1/2,x-1/2
y,-z,x
z-1/2,y-1/2,x-1/2
y,z,-x
-z-1/2,y-1/2,-x-1/2
z-1/2,-y-1/2,-x-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
Ga3 Ga 0.25 0 0.5 0.656 0.0
Ga1 Ga 0 0.3062 0.1193 0.4297 0.0
Si2 Si 0.1854 0.1854 0.1854 0.8911 0.0
Si3 Si 0.25 0 0.5 0.344 0.0
Ga2 Ga 0.1854 0.1854 0.1854 0.1089 0.0
Ba1 Ba 0 0 0 1 0.0
Ba2 Ba 0.25 0.5012 0.0012 0.25 0.0
Si1 Si 0 0.3062 0.1193 0.5703 0.0
