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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/1/52/96/1529683.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_1529683
loop_
_publ_author_name
'Bouwmeester, H.J.M.'
'Dekker, E.J.P.'
'Bronsema, K.D.'
'Haange, R.J.'
'Wiegers, G.A.'
_publ_section_title
;
 Structures and phase relations of compounds Nax Ti S2 and Nax Ti Se2
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              333
_journal_page_last               342
_journal_volume                  19
_journal_year                    1982
_chemical_formula_sum            'Na0.3 S2 Ti'
_chemical_name_systematic        'Na0.3 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            6
_cell_length_a                   3.406
_cell_length_b                   3.406
_cell_length_c                   38.2
_cell_volume                     383.781
_citation_journal_id_ASTM        RVCMA8
_cod_data_source_file            Bouwmeester_RVCMA8_1982_927.cif
_cod_data_source_block           Na0.3S2Ti1
_cod_original_cell_volume        383.7808
_cod_original_formula_sum        'Na0.3 S2 Ti1'
_cod_database_code               1529683
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
Ti1 Ti+3 0 0 0.424 1 0.0
S2 S-2 0 0 0.204 1 0.0
Na1 Na+1 0 0 0.33 0.3 0.0
S1 S-2 0 0 0.056 1 0.0
