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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/1/53/10/1531014.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_1531014
loop_
_publ_author_name
'Young, V.G.jr.'
'McKelvy, M.J.'
'von Dreele, R.B.'
'Glaunsinger, W.S.'
_publ_section_title
;
 A structural investigation of deuterated ammonium titanium sulfide ((N
 D4)+)0.22 (N D3)0.34 Ti S2- by time-of-flight neutron powder diffraction
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              47
_journal_page_last               54
_journal_volume                  26
_journal_year                    1988
_chemical_formula_sum            'D1.9 N0.56 S2 Ti'
_chemical_name_systematic        '(N D4)0.22 (N D3)0.34 Ti S2'
_space_group_IT_number           166
_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                   3.4022
_cell_length_b                   3.4022
_cell_length_c                   26.433
_cell_volume                     264.970
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Young_SSIOD3_1988_1764.cif
_cod_data_source_block           D1.9N0.56S2Ti1
_cod_original_cell_volume        264.97
_cod_original_formula_sum        'D1.9 N0.56 S2 Ti1'
_cod_database_code               1531014
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,-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+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
-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
D8 D+1 0.66667 0.6215 0.1798 0.004 0.0
D5 D+1 0.6667 0.3333 0.20602 0.022 0.0
S1 S-2 0.3333 0.6667 0.0539 1 0.0
D3 D+1 0.816 0.408 0.202 0.057 0.0
D7 D+1 0.49833 0.24916 0.1976 0.007 0.0
D9 D+1 0.28817 0.33333 0.15353 0.004 0.0
D2 D+1 0.91 0.455 0.1335 0.057 0.0
D4 D+1 0.6667 0.3333 0.12731 0.022 0.0
Ti1 Ti+3 0 0 0 1 0.0
D1 D+1 0.3333 0.1667 0.1667 0.115 0.0
D6 D+1 0.835 0.4175 0.13573 0.007 0.0
N1 N-3 0.6667 0.3333 0.1638 0.28 0.0
