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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/14/1521401.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_1521401
loop_
_publ_author_name
'Kim, S.-J.'
'Hu, S.-Q.'
'Huang, B.-Q.'
'Uher, C.'
'Corbett, J.D.'
'Hogan, T.'
'Kanatzidis, M.G.'
_publ_section_title
;
 Structure and thermoelectric properties of Ba6 Ge25-x, Ba6 Ge23 Sn2, and
 Ba6 Ge22 In3: Zintl phases with a chiral clathrate structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              321
_journal_page_last               329
_journal_volume                  153
_journal_year                    2000
_chemical_formula_sum            'Ba6 Ge24'
_space_group_IT_number           213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5483
_cell_length_b                   14.5483
_cell_length_c                   14.5483
_cell_volume                     3079.192
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Kim_JSSCBI_2000_1980.cif
_cod_data_source_block           Ba6Ge24
_cod_database_code               1521401
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x+1/2,-y+1/2,-z
y+3/4,x+1/4,-z+1/4
-x,y+1/2,-z+1/2
-y+3/4,-x+3/4,-z+3/4
z,x,y
-x+1/4,z+3/4,y+1/4
-z+1/2,-x,y+1/2
x+1/4,-z+1/4,y+3/4
z+1/2,-x+1/2,-y
x+3/4,z+1/4,-y+1/4
-z,x+1/2,-y+1/2
-x+3/4,-z+3/4,-y+3/4
y,z,x
y+1/2,-z+1/2,-x
z+3/4,y+1/4,-x+1/4
-y,z+1/2,-x+1/2
-z+3/4,-y+3/4,-x+3/4
-y+1/2,-z,x+1/2
z+1/4,-y+1/4,x+3/4
-z+1/4,y+3/4,x+1/4
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
Ba2 Ba 0.625 0.875 0.125 1 0.0
Ge5 Ge 0.1257 0.2597 0.9348 0.972 0.0
Ba1 Ba 0.0601 0.0601 0.0601 1 0.0
Ge1 Ge 0.9996 0.2966 0.0428 0.938 0.0
Ba3 Ba 0.1883 0.4383 0.125 1 0.0
Ge3 Ge 0.8634 0.9154 0.0845 0.98 0.0
Ge2 Ge 0.8307 0.0807 0.125 0.944 0.0
Ge4 Ge 0.9246 0.9246 0.9246 1 0.0
Ge6 Ge 0.969 0.469 0.031 0.911 0.0
