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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/1/53/58/1535840.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_1535840
loop_
_publ_author_name
'Carillo-Cabrera, W.'
'Grin', Yu.'
'Borrmann, H.'
'Baenitz, M.'
'Paschen, S.'
'Steglich, F.'
_publ_section_title
;
 Ba6 Ge25: low-temperature Ge-Ge bond breaking during temperature-induced
 structure transformation
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              715
_journal_page_last               728
_journal_volume                  178
_journal_year                    2005
_chemical_formula_sum            'Ba6 Ge25'
_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                   14.5502
_cell_length_b                   14.5502
_cell_length_c                   14.5502
_cell_volume                     3080.398
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Carillo-Cabrera_JSSCBI_2005_1769.cif
_cod_data_source_block           Ba6Ge25
_cod_original_cell_volume        3080.399
_cod_database_code               1535840
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
Ge5 Ge 0.1938 0.8079 0.0238 0.14 0.0
Ge2 Ge 0.92504 0.92504 0.92504 1 0.0
Ge7 Ge 0.9086 0.0781 0.8535 0.28 0.0
Ge4 Ge 0.125 0.83332 0.08332 0.72 0.0
Ba2 Ba 0.125 0.181 0.431 0.257 0.0
Ge3 Ge 0.21733 0.21733 0.21733 1 0.0
Ge8 Ge 0.18591 0.99085 0.87724 1 0.0
Ge1 Ge 0.29333 0.95284 0.75118 1 0.0
Ba1 Ba 0.0641 0.0484 0.0679 0.33 0.0
Ge6 Ge 0.9176 0.0872 0.8543 0.72 0.0
Ba3 Ba 0.1574 0.1862 0.4423 0.248 0.0
Ba4 Ba 0.1921 0.1997 0.4629 0.124 0.0
Ba5 Ba 0.36211 0.36211 0.36211 0.5 0.0
