#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/08/1510880.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_1510880
loop_
_publ_author_name
'Koester, C.'
'Krebs, B.'
'Kueper, J.'
'Hammerschmidt, A.'
'Jansen, C.'
_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            'B3 Ba4 K S9'
_chemical_name_systematic        'K Ba4 (B S3)3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.67
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.311
_cell_length_b                   8.808
_cell_length_c                   13.655
_cell_volume                     1701.562
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron_393.cif
_cod_data_source_block           B3Ba4K1S9
_cod_original_formula_sum        'B3 Ba4 K1 S9'
_cod_database_code               1510880
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
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
S4 S-2 0.16853 0.44633 0.10764 1 0.0
Ba1 Ba+2 0.11393 0.14298 -0.02486 0.51 0.0
S1 S-2 0.09503 0.0777 0.20218 1 0.0
S3 S-2 0.31598 -0.05197 0.61729 1 0.0
S5 S-2 0.39384 0.2414 0.52884 1 0.0
Ba3 Ba+2 0.28667 0.26812 0.30614 1 0.0
B2 B+3 0.3496 0.0477 0.5101 1 0.0
B1 B+3 0 -0.0191 0.25 1 0.0
S2 S-2 0 0.2286 -0.25 1 0.0
K1 K+1 0.11393 0.14298 -0.02486 0.493 0.0
Ba2 Ba+2 0.5 0.10475 0.75 1 0.0
