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#$Date: 2015-10-05 11:26:52 +0200 (lun 05 de oct de 2015) $
#$Revision: 159835 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/35/1533581.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_1533581
loop_
_publ_author_name
'Guillot-Deudon, C.'
'Lafond, A.'
'Meignen, V.'
'Cario, L.'
'Meerschaut, A.'
_publ_section_title
;
 Crystal structure and electrical properties of the mixed valent titanium
 oxysulfide Sm2 Ti2 S2 O4.5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2464
_journal_page_last               2469
_journal_volume                  1777
_journal_year                    2004
_chemical_formula_sum            'O4.5 S2 Sm2 Ti2'
_chemical_name_systematic        'Sm2 Ti2 S2 O4.5'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 133.645
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9987
_cell_length_b                   3.71607
_cell_length_c                   12.6172
_cell_volume                     610.667
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Guillot-Deudon_JSSCBI_2004_1773.cif
_cod_data_source_block           O4.5S2Sm2Ti2
_cod_original_cell_volume        610.6671
_cod_database_code               1533581
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
O3 O-2 0.0406 0 0.9098 1 0.0
Ti2 Ti+3 0.11787 0 0.538 1 0.0
Sm1 Sm+3 0.13674 0 0.82825 1 0.0
Ti1 Ti+4 0.06517 0.5 0.96547 1 0.0
O5 O-2 0.0215 0 0.5526 0.5 0.0
S2 S-2 0.1998 0.5 0.7277 1 0.0
O2 O-2 0.2339 0 0.5627 1 0.0
S1 S-2 0.04148 0.5 0.3404 1 0.0
O4 O-2 0.4104 0 0.8678 1 0.0
Sm2 Sm+3 0.3409 0.5 0.68707 1 0.0
O1 O-2 0.1775 0.5 0.9875 1 0.0
