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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/1/52/56/1525671.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_1525671
loop_
_publ_author_name
'Bensch, W.'
'Sander, B.'
'Kremer, R.K.'
'Kockelmann, W.'
_publ_section_title
;
 Unexpected spin-glass behavior of the mixed sulfide-selenide
 chalcogenides Tl Cr5 S8-y Sey (y=1-7) mediated by the nonmagnetic
 sublattice
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               207
_journal_volume                  158
_journal_year                    2001
_chemical_formula_sum            'Cr5 S6 Se2 Tl'
_chemical_name_systematic        'Tl Cr5 Se2 S6'
_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                 105.144
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9571
_cell_length_b                   3.4693
_cell_length_c                   8.7166
_cell_volume                     524.173
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Bensch_JSSCBI_2001_1543.cif
_cod_data_source_block           Cr5S6Se2Tl1
_cod_original_cell_volume        524.1735
_cod_original_formula_sum        'Cr5 S6 Se2 Tl1'
_cod_database_code               1525671
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
Cr3 Cr+3 0.1591 0 0.4811 1 0.0
Se1 Se-2 0.1658 0.5 0.9923 0.403 0.0
Se3 Se-2 0.2597 0 0.3449 0.177 0.0
Tl1 Tl+1 0.01135 0 -0.00148 0.5 0.0
S4 S-2 0.0758 0 0.659 0.908 0.0
S2 S-2 0.0841 0.5 0.3166 0.636 0.0
Se2 Se-2 0.0841 0.5 0.3166 0.364 0.0
Cr2 Cr+3 0.2051 0 0.8302 1 0.0
Cr1 Cr+3 0 0.5 0.5 1 0.0
Se4 Se-2 0.0758 0 0.659 0.092 0.0
S1 S-2 0.1658 0.5 0.9923 0.597 0.0
S3 S-2 0.2597 0 0.3449 0.823 0.0
