#------------------------------------------------------------------------------
#$Date: 2015-09-18 23:32:40 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157800 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124515.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_4124515
loop_
_publ_author_name
'Stoltz, C.'
'Sirchio, S.A.'
'Ramesha, K.'
'Gonen, Z.S.'
'Eichhorn, B.W.'
'Salamanca-Riba, L.'
'Gopalakrishnan, J.'
_publ_section_title
;
 Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S
 and A Cl derivatives (A = Na, K, Rb)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4285
_journal_page_last               4292
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'N2 Na0.95 S1.836 Zr2'
_chemical_name_systematic        'Na0.95 Zr2 N2 S1.836'
_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                   3.637
_cell_length_b                   3.637
_cell_length_c                   29.49
_cell_volume                     337.825
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Stoltz_JACSAT_2003_1868.cif
_cod_data_source_block           N2Na0.95S1.836Zr2
_cod_original_cell_volume        337.8252
_cod_database_code               4124515
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
S1 S-1 0 0 0.3973 0.918 0.0
Zr1 Zr+4 0 0 0.2135 1 0.0
Na1 Na+1 0 0 0 0.95 0.0
N1 N-3 0 0 0.143 1 0.0
