#------------------------------------------------------------------------------
#$Date: 2015-07-13 05:19:38 +0200 (lun 13 de jul de 2015) $
#$Revision: 149677 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/78/1527888.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_1527888
loop_
_publ_author_name
'Norrby, L.J.'
'Franzen, H.F.'
_publ_section_title
;
 Refinement of the Crystal Structure of Nonstoichiometric Ti2+X S4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              36
_journal_page_last               41
_journal_volume                  2
_journal_year                    1970
_chemical_formula_sum            'S4 Ti2.45'
_chemical_name_systematic        'Ti2.45 S4'
_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            1
_cell_length_a                   3.4198
_cell_length_b                   3.4198
_cell_length_c                   11.444
_cell_volume                     115.907
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Norrby_JSSCBI_1970_1945.cif
_cod_data_source_block           S4Ti2.45
_cod_original_cell_volume        115.9071
_cod_database_code               1527888
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
Ti2 Ti 0.3333 0.6667 0.01551 0.2273 0.0
S1 S 0.3333 0.6667 0.37711 1 0.0
S2 S 0 0 0.12461 1 0.0
Ti1 Ti 0.3333 0.6667 0.75 1 0.0
