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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/1/52/14/1521403.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_1521403
loop_
_publ_author_name
'Kim, S.-J.'
'Hu, S.-Q.'
'Uher, C.'
'Hogan, T.'
'Huang, B.-Q.'
'Corbett, J.D.'
'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 Ge21.94 In3.06'
_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                   14.7409
_cell_length_b                   14.7409
_cell_length_c                   14.7409
_cell_volume                     3203.111
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Kim_JSSCBI_2000_1982.cif
_cod_data_source_block           Ba6Ge21.94In3.06
_cod_database_code               1521403
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
Ba1 Ba 0.558 0.942 0.058 1 0.0
In5 In 0.4246 0.0754 0.9246 0.191 0.0
Ge1 Ge 0.7959 0.9583 0.9973 0.723 0.0
Ba2 Ba 0.125 0.125 0.125 1 0.0
Ge2 Ge 0.968 0.968 0.968 0.937 0.0
Ge4 Ge 0.7602 0.0683 0.1241 0.984 0.0
In2 In 0.968 0.968 0.968 0.063 0.0
Ge6 Ge 0.3541 0.0874 0.0849 1 0.0
In3 In 0.3268 0.9232 0.125 0.264 0.0
In1 In 0.7959 0.9583 0.9973 0.277 0.0
Ge3 Ge 0.3268 0.9232 0.125 0.736 0.0
In4 In 0.7602 0.0683 0.1241 0.016 0.0
Ba3 Ba 0.1872 0.9363 0.8911 0.5 0.0
Ge5 Ge 0.4246 0.0754 0.9246 0.809 0.0
