#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/94/1509440.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_1509440
loop_
_publ_author_name
'Lafond, A.'
'Moelo, Y.'
'Cario, L.'
'Guillot-Deudon, C.'
'Meerschaut, A.'
'Meignen, V.'
_publ_section_title
;
 Crystal structures of two new oxysulfides La5 Ti2 M S5 O7 (M = Cu, Ag):
 evidence of anionic segregation
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2810
_journal_page_last               2817
_journal_paper_doi               10.1016/j.jssc.2004.04.023
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Ag La5 O7 S5 Ti2'
_chemical_name_systematic        'La5 Ti2 Ag S5 O7'
_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                   19.593
_cell_length_b                   3.9963
_cell_length_c                   18.2973
_cell_volume                     1432.670
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            silver1-2_396.cif
_cod_data_source_block           Ag1La5O7S5Ti2
_cod_original_cell_volume        1432.67
_cod_original_formula_sum        'Ag1 La5 O7 S5 Ti2'
_cod_database_code               1509440
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
La1 La+3 0.6933 0.75 0.28526 1 0.0
S5 S-2 0.9752 0.75 0.4109 1 0.0
La4 La+3 0.10694 0.75 0.50024 1 0.0
La3 La+3 0.31798 0.75 0.47171 1 0.0
Ag1 Ag+1 0.86628 0.75 0.34386 1 0.0
La5 La+3 0.54179 0.25 0.19525 1 0.0
S3 S-2 0.5675 0.75 0.5335 1 0.0
O1 O-2 0.6724 0.25 0.2078 1 0.0
O3 O-2 0.4695 0.25 0.3056 1 0.0
O6 O-2 0.2017 0.75 0.4027 1 0.0
La2 La+3 0.51314 0.75 0.37656 1 0.0
S2 S-2 0.7791 0.75 0.4567 1 0.0
S4 S-2 0.8165 0.25 0.2801 1 0.0
O7 O-2 0.1068 0.25 0.4244 1 0.0
O2 O-2 0.5725 0.75 0.254 1 0.0
O4 O-2 0.3811 0.75 0.3453 1 0.0
S1 S-2 0.6286 0.25 0.3793 1 0.0
Ti1 Ti+4 0.1975 0.25 0.38792 1 0.0
O5 O-2 0.295 0.25 0.3939 1 0.0
Ti2 Ti+4 0.37801 0.25 0.3313 1 0.0
