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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/05/2310546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310546
loop_
_publ_author_name
'Clearfield, A.'
_publ_section_title
;
 The synthesis and crystal structures of some alkaline earth titanium and
 zirkonium sulfides
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              135
_journal_page_last               142
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'Ba S3 Ti'
_chemical_name_systematic        'Ba Ti S3'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.758
_cell_length_b                   6.758
_cell_length_c                   5.778
_cell_volume                     228.531
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Clearfield_ACCRA9_1963_1900.cif
_cod_data_source_block           Ba1S3Ti1
_cod_original_cell_volume        228.5307
_cod_original_formula_sum        'Ba1 S3 Ti1'
_cod_database_code               2310546
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
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 0.6667 0.3333 0.25 1 0.0
S1 S-2 0.1667 0.8333 0.25 1 0.0
Ti1 Ti+4 0 0 0.5 1 0.0
