#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/08/1510870.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_1510870
loop_
_publ_author_name
'Krebs, B.'
'Hiltmann, F.'
_publ_section_title
;
 Li Ba B S3 und Li Ba B3 S6: zwei neue quaternaere thioborate mit
 trigonal-planar koordiniertem Bor
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              424
_journal_page_last               430
_journal_paper_doi               10.1002/zaac.19956210315
_journal_volume                  621
_journal_year                    1995
_chemical_formula_sum            'B3 Ba Li S6'
_chemical_name_systematic        'Li Ba B3 S6'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.46
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.116
_cell_length_b                   8.824
_cell_length_c                   8.179
_cell_volume                     968.031
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron_383.cif
_cod_data_source_block           B3Ba1Li1S6
_cod_original_cell_volume        968.0309
_cod_original_formula_sum        'B3 Ba1 Li1 S6'
_cod_database_code               1510870
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,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
Ba1 Ba+2 0.2594 0.12285 0.5246 1 0.0
S3 S-2 0.5428 0.7044 0.5616 1 0.0
S6 S-2 0.4289 0.0108 0.4174 1 0.0
S1 S-2 0.4 0.4125 0.4948 1 0.0
B1 B+3 0.2991 0.5422 0.4535 1 0.0
S5 S-2 0.1841 0.4626 0.4167 1 0.0
B3 B+3 0.5181 0.5009 0.5488 1 0.0
B2 B+3 0.4296 0.8186 0.4789 1 0.0
Li1 Li+1 0.6002 0.1029 0.5674 1 0.0
S4 S-2 0.6225 0.3839 0.5922 1 0.0
S2 S-2 0.3079 0.7483 0.4406 1 0.0
