#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310700
loop_
_publ_author_name
'Wunderlich, J.A.'
_publ_section_title
;
 Structures cristallines des hydrates de la soude. III. La structure
 cristalline de Na O H H2 O
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              462
_journal_page_last               463
_journal_volume                  10
_journal_year                    1957
_chemical_formula_sum            'H3 Na O2'
_chemical_name_systematic        'Na (O H) (H2 O)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.21
_cell_length_b                   11.72
_cell_length_c                   6.05
_cell_volume                     440.326
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Wunderlich_ACCRA9_1957_242.cif
_cod_data_source_block           H3Na1O2
_cod_original_cell_volume        440.3263
_cod_original_sg_symbol_Hall     '-P 2ac 2ab (z,y,-x)'
_cod_original_formula_sum        'H3 Na1 O2'
_cod_database_code               2310700
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z+1/2
-x,-y+1/2,z+1/2
-x+1/2,y+1/2,-z
-x,-y,-z
-x-1/2,y,z-1/2
x,y-1/2,-z-1/2
x-1/2,-y-1/2,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
Na1 Na+1 0.136 0.053 0.214 1 0.0
O2 O-2 0.04 0.126 0.858 1 0.0
O1 O-2 0.123 0.383 0.956 1 0.0
