#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/08/1540882.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_1540882
loop_
_publ_author_name
'Saeki, Masanobu'
'Onoda, Mitsuko'
_publ_section_title
;
 Preparation and crystal structure of a new barium niobium sulfide,
 Ba~9~Nb~4~S~21~
;
_journal_issue                   10
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              2923
_journal_page_last               2925
_journal_paper_doi               10.1246/bcsj.64.2923
_journal_volume                  64
_journal_year                    1991
_chemical_formula_sum            'Ba9 Nb4 S21'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.9743
_cell_length_b                   6.9743
_cell_length_c                   21.599
_cell_volume                     909.841
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Saeki_BCSJA8_1991_1524.cif
_cod_data_source_block           Ba9Nb4S21
_cod_original_cell_volume        909.8411
_cod_database_code               1540882
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
S2 S-2 0.159 0.318 0.25 1 0.0
Ba2 Ba+2 0.3333 0.6667 0.75 1 0.0
Ba1 Ba+2 0 0 0.1363 1 0.0
Ba3 Ba+2 0.367 0.734 -0.007 0.25 0.0
S3 S-2 0.078 0.156 0.002 0.25 0.0
Nb1 Nb+5 0.3333 0.6667 0.1686 1 0.0
S1 S-2 0.494 0.988 0.12 1 0.0
