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#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/16/1511688.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_1511688
loop_
_publ_author_name
'Koester, C.'
'Krebs, B.'
'Jansen, C.'
'Kueper, J.'
'Hammerschmidt, A.'
_publ_section_title
;
 Syntheses, crystal structures, and properties of the novel thioborates K
 Ba4 (B S3)3 and K4 Ba11 (B S3)8 S
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              669
_journal_page_last               674
_journal_paper_doi
10.1002/1521-3749(200104)627:4<669::AID-ZAAC669>3.0.CO;2-5
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'B8 Ba11 K4 S25'
_chemical_name_systematic        'K4 Ba11 (B S3)8 S'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.146
_cell_length_b                   18.146
_cell_length_c                   25.98
_cell_volume                     7408.522
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron4-x_347.cif
_cod_data_source_block           B8Ba11K4S25
_cod_database_code               1511688
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
S5 S-2 0 0 0 1 0.0
B2 B+3 0.2324 -0.1336 0.2053 1 0.0
K1 K+1 0.15719 0 0.25 0.298 0.0
S1 S-2 0.1045 0.0928 0.1684 1 0.0
S3 S-2 0.3349 -0.1302 0.2118 1 0.0
B1 B+3 0 0 0.1695 1 0.0
K2 K+1 0.39627 0.07793 -0.00422 0.516 0.0
Ba1 Ba+2 0.14099 -0.00552 0.07279 1 0.0
Ba2 Ba+2 0.15719 0 0.25 0.702 0.0
Ba3 Ba+2 0.39627 0.07793 -0.00422 0.484 0.0
S2 S-2 0.218 -0.08 0.1536 1 0.0
S4 S-2 0.1559 -0.1799 0.2587 1 0.0
