#------------------------------------------------------------------------------
#$Date: 2017-10-15 02:23:08 +0200 (dom 15 de oct de 2017) $
#$Revision: 202022 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/83/1508368.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_1508368
loop_
_publ_author_name
'Dahn, J.R.'
'McKinnon, W.R.'
'Haering, R.R.'
'Buyers, W.J.L.'
'Powell, B.M.'
_publ_section_title
;
 Structure determination of LixTiS2 by neutron diffraction
;
_journal_name_full
;
Canadian Journal of Physics
;
_journal_page_first              207
_journal_page_last               213
_journal_paper_doi               10.1139/p80-033
_journal_volume                  58
_journal_year                    1980
_chemical_formula_structural     LiTiS2
_chemical_formula_sum            'Li S2 Ti'
_chemical_name_systematic        'lithium Titanium sulfide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.4079(4)
_cell_length_b                   3.4079(4)
_cell_length_c                   5.6989(6)
_cell_volume                     57.319(11)
_cod_data_source_file            LiTiS2_P-3m_DC112.cif
_cod_data_source_block           chateigner
_cod_original_formula_sum        'S2 Ti Li'
_cod_database_code               1508368
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Ti1 Ti4+ 0. 0. 0. 0.57(6) 1. 0
S1 S2- 0.3333 0.6667 0.25(2) 0.57(6) 1. 0
Li1 Li+ 0. 0. 0.5 0.57(6) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
S2- -2.000
Li+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000302
