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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/4/12/45/4124514.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_4124514
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 S Zr2'
_chemical_name_systematic        'Zr2 N2 S'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.611
_cell_length_b                   3.611
_cell_length_c                   12.818
_cell_volume                     144.746
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Stoltz_JACSAT_2003_1867.cif
_cod_data_source_block           N2S1Zr2
_cod_original_cell_volume        144.7458
_cod_original_formula_sum        'N2 S1 Zr2'
_cod_database_code               4124514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
Zr1 Zr+4 0.3333 0.6667 0.8975 1 0.0
N1 N-3 0.3333 0.6667 0.0809 1 0.0
S1 S-2 0 0 0.25 1 0.0
