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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/4/34/42/4344206.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_4344206
loop_
_publ_author_name
'Chianelli, R.R.'
'Scanlon, J.C.'
'Whittingham, M.S.'
'Gamble, F.R.'
_publ_section_title
;
 Structural studies of the intercalation complexes Ti S2 (N H3) and Ta S2
 (N H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1691
_journal_page_last               1696
_journal_volume                  14
_journal_year                    1975
_chemical_formula_sum            'H3 N S2 Ti'
_chemical_name_systematic        '(Ti S2) (N H3)'
_space_group_IT_number           160
_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_formula_units_Z            3
_cell_length_a                   3.427
_cell_length_b                   3.427
_cell_length_c                   26.55
_cell_volume                     270.037
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Chianelli_INOCAJ_1975_1864.cif
_cod_data_source_block           H3N1S2Ti1
_cod_original_formula_sum        'H3 N1 S2 Ti1'
_cod_database_code               4344206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
S2 S-2 0 0 -0.385 1 0.0
N1 N-3 0 0 0.167 1 0.0
Ti1 Ti+4 0 0 0 1 0.0
S1 S-2 0 0 0.385 1 0.0
