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#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/45/1534550.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_1534550
loop_
_publ_author_name
'Amann, P.'
'Moeller, A.'
_publ_section_title
;
 Reactivity, syntheses and crystal structures of Na5 (M O2) (X) with M=
 Co(+), Ni(+), Cu(+); X= (C O3)(2-), (S O4)(2-), (S O3)(2-), S(2-) and
 Na25 (Cu O2)5 (S O4)4 (S)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1643
_journal_page_last               1650
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Na5 Ni O2 S'
_chemical_name_systematic        'Na5 (Ni O2) S'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.5815
_cell_length_b                   4.5815
_cell_length_c                   8.1407
_cell_volume                     170.874
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Amann_ZAACAB_2003_956.cif
_cod_data_source_block           Na5Ni1O2S1
_cod_original_cell_volume        170.8745
_cod_original_formula_sum        'Na5 Ni1 O2 S1'
_cod_database_code               1534550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,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
O1 O-2 0 0 0.2191 1 0.0
Na1 Na+1 0 0.5 0.2575 1 0.0
S1 S-2 0.5 0.5 0.5 1 0.0
Na2 Na+1 0 0 0.5 1 0.0
Ni1 Ni+1 0 0 0 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139046960
