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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/05/1530516.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_1530516
loop_
_publ_author_name
'Onoda, M.'
'Saeki, M.'
_publ_section_title
;
 Powder X-Ray Diffraction Data and Crystal Structures of Ternary
 Sulphides, Ba2 Ti S4, Ba3 Ti S5 and Tetragonal Ba Cu2 S2
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1337
_journal_page_last               1345
_journal_volume                  24
_journal_year                    1989
_chemical_formula_sum            'Ba2 S4 Ti'
_chemical_name_systematic        'Ba2 (Ti S4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0556
_cell_length_b                   6.854
_cell_length_c                   12.304
_cell_volume                     763.673
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Onoda_MRBUAC_1989_1870.cif
_cod_data_source_block           Ba2S4Ti1
_cod_original_cell_volume        763.6734
_cod_original_formula_sum        'Ba2 S4 Ti1'
_cod_database_code               1530516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Ba1 Ba+2 0.4773 0.25 0.1738 1 0.0
S1 S-2 0.481 0.25 0.907 1 0.0
S3 S-2 0.312 0.25 0.403 1 0.0
Ti1 Ti+4 0.229 0.25 0.5736 1 0.0
Ba2 Ba+2 0.1345 0.25 0.9125 1 0.0
S2 S-2 0.169 0.486 0.151 1 0.0