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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/18/1531813.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_1531813
loop_
_publ_author_name
'Lissner, F.'
'Schleid, T.'
_publ_section_title
;
 Na Zr2 N2 S Cl: ein flussmittelstabilisiertes Derivat von Zirconium(IV) -
 Nitridsulfid (Zr2 N2 S)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2307
_journal_page_last               2309
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'Cl N2 Na S Zr2'
_chemical_name_systematic        'Na Zr2 N2 S Cl'
_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                   3.6356
_cell_length_b                   3.6356
_cell_length_c                   29.512
_cell_volume                     337.817
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Lissner_ZAACAB_2001_36.cif
_cod_data_source_block           Cl1N2Na1S1Zr2
_cod_original_formula_sum        'Cl1 N2 Na1 S1 Zr2'
_cod_database_code               1531813
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
Zr1 Zr+4 0 0 0.21377 1 0.0
N1 N-3 0 0 0.1393 1 0.0
Cl1 Cl-1 0 0 0.39733 0.5 0.0
Na1 Na+1 0 0 0 1 0.0
S1 S-2 0 0 0.39733 0.5 0.0
