#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012121.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_9012121
loop_
_publ_author_name
'Takahashi, T.'
'Yamada, O.'
_publ_section_title
;
 Crystallographic and magnetic properties of the Cd(OH)2
 layer structure compound TiS2 containing extra iron
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              25
_journal_page_last               30
_journal_paper_doi               10.1016/0022-4596(73)90116-3
_journal_volume                  7
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe S4 Ti2'
_chemical_name_mineral           Heideite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.10
_cell_angle_gamma                90
_cell_length_a                   5.953
_cell_length_b                   3.437
_cell_length_c                   11.948
_cell_formula_units_Z            2
_cell_volume                     244.461
_database_code_amcsd             0013313
_exptl_crystal_density_diffrn    3.802
_cod_original_formula_sum        'Fe Ti2 S4'
_cod_database_code               9012121
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00000 0.00000 0.00000
Ti 0.00000 0.00000 0.25000
S1 0.33333 0.00000 0.37500
S2 0.33333 0.00000 0.87500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013313
