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#------------------------------------------------------------------------------
#$Date: 2014-07-12 08:06:43 +0000 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015328.cif $
#------------------------------------------------------------------------------
#
# 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_9015328
loop_
_publ_author_name
'Hahn, H.'
'Harder, B.'
_publ_section_title
;
Zur Kristallstruktur der Titansulfide
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first 241
_journal_page_last 256
_journal_volume 288
_journal_year 1956
_chemical_compound_source Synthetic
_chemical_formula_sum 'S Ti'
_chemical_name_mineral Wassonite
_symmetry_space_group_name_Hall '-R 3 2" __'
_symmetry_space_group_name_H-M 'R__-3 __ m :H__'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 3.417
_cell_length_b 3.417
_cell_length_c 26.455
_cell_volume 267.503
_database_code_amcsd 0018877
_exptl_crystal_density_diffrn 4.466
_[local]_cod_cif_authors_sg_H-M 'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Ti S'
_cod_database_code 9015328
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 0.00000 0.00000 0.50000
Ti2 0.00000 0.00000 0.37800
S1 0.00000 0.00000 0.00000
S2 0.00000 0.00000 0.22600
_journal_paper_doi 10.1002/zaac.19572880502
|
