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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/1/52/14/1521402.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_1521402
loop_
_publ_author_name
'Kim, S.-J.'
'Hu, S.-Q.'
'Corbett, J.D.'
'Hogan, T.'
'Uher, C.'
'Huang, B.-Q.'
'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 Ge23.32 Sn1.68'
_space_group_IT_number           212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7073
_cell_length_b                   14.7073
_cell_length_c                   14.7073
_cell_volume                     3181.258
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Kim_JSSCBI_2000_1981.cif
_cod_data_source_block           Ba6Ge23.32Sn1.68
_cod_database_code               1521402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+3/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+1/4
x+1/2,-y+1/2,-z
y+1/4,x+3/4,-z+3/4
-x,y+1/2,-z+1/2
-y+1/4,-x+1/4,-z+1/4
z,x,y
-x+3/4,z+1/4,y+3/4
-z+1/2,-x,y+1/2
x+3/4,-z+3/4,y+1/4
z+1/2,-x+1/2,-y
x+1/4,z+3/4,-y+3/4
-z,x+1/2,-y+1/2
-x+1/4,-z+1/4,-y+1/4
y,z,x
y+1/2,-z+1/2,-x
z+1/4,y+3/4,-x+3/4
-y,z+1/2,-x+1/2
-z+1/4,-y+1/4,-x+1/4
-y+1/2,-z,x+1/2
z+3/4,-y+3/4,x+1/4
-z+3/4,y+1/4,x+3/4
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
Ge3 Ge 0.3342 0.9158 0.125 1 0.0
Ge6 Ge 0.3532 0.0822 0.0892 1 0.0
Ge5 Ge 0.4262 0.0738 -0.0738 0.64 0.0
Sn1 Sn 0.9758 0.9758 0.9758 0.48 0.0
Ba3 Ba 0.1925 0.9434 0.897 0.5 0.0
Ge1 Ge 0.796 0.9568 0.0028 1 0.0
Sn2 Sn 0.4262 0.0738 -0.0738 0.36 0.0
Ba2 Ba 0.125 0.125 0.125 1 0.0
Ge4 Ge 0.7586 0.0623 0.129 1 0.0
Ge2 Ge 0.9758 0.9758 0.9758 0.52 0.0
Ba1 Ba 0.5622 0.9378 0.0622 1 0.0
