#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008882.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_1008882
loop_
_publ_author_name
'Klein, W'
'Armbruster, K'
'Jansen, M'
_publ_section_title
;
Synthesis and crystal structure determination of sodium ozonide
;
_journal_coden_ASTM              CHCOFS
_journal_name_full               'Chemical Communications'
_journal_page_first              707
_journal_page_last               708
_journal_volume                  1998
_journal_year                    1998
_chemical_formula_structural     'Na O3'
_chemical_formula_sum            'Na O3'
_chemical_name_systematic        'Sodium ozonide'
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_Hall  'I -2 -2'
_symmetry_space_group_name_H-M   'I m 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.5070(2)
_cell_length_b                   5.7703(3)
_cell_length_c                   5.2701(3)
_cell_volume                     106.6
_refine_ls_R_factor_all          0.037
_cod_database_code               1008882
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0. 0.5074(3) 0. 1. 0 d
O1 O0- 2 a 0. 0.0106(6) 0. 1. 0 d
O2 O0- 4 c 0. 0.8811(3) 0.2139(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
O0- -0.333
