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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011991.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011991
loop_
_publ_author_name
'Welz, D.'
'Deppe, P.'
'Schaefer, W.'
'Sabrowsky, H.'
'Rosenberg, M.'
_publ_section_title
;
 Magnetism of iron-sulfur tetrahedral frameworks in compounds with thallium
 I. Chain structures
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              297
_journal_page_last               308
_journal_volume                  50
_journal_year                    1989
_chemical_formula_structural     Tl3Fe2S4
_chemical_formula_sum            'Fe2 S4 Tl3'
_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_length_a                   7.38
_cell_length_b                   10.73
_cell_length_c                   11.14
_cell_volume                     882.148
_exptl_crystal_density_diffrn    6.423
_[local]_cod_chemical_formula_sum_orig 'Tl3 Fe2 S4'
_cod_database_code               9011991
_amcsd_database_code             AMCSD#0012464
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 0.41000 0.25000 0.27600
Tl2 0.45200 0.07700 0.63500
Fe 0.46100 0.12400 0.96600
S1 0.11900 0.25000 0.66800
S2 0.24000 0.25000 0.02200
S3 0.14300 0.05300 0.37700