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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/51/1535167.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_1535167
loop_
_publ_author_name
'McMullan, R.K.'
'Thomas, R.'
'Nagle, J.F.'
_publ_section_title
;
 Structures of the paraelectric and ferroelectric phases of Na D3 (Se O3)2
 by neutron diffraction: A vertex model for the ordered ferroelectric
 state
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              537
_journal_page_last               547
_journal_volume                  77
_journal_year                    1982
_chemical_formula_sum            'D2.808 H0.192 Na O6 Se2'
_chemical_name_systematic        'Na (D2.808 H0.192) (Se O3)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.16
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.365
_cell_length_b                   4.85
_cell_length_c                   5.792
_cell_volume                     291.106
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            McMullan_JCPSA6_1982_315.cif
_cod_data_source_block           H0.192D2.808Na1O6Se2
_cod_original_cell_volume        291.1056
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H0.192 D2.808 Na1 O6 Se2'
_cod_database_code               1535167
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
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
D2 D+1 0.3196 0.0339 0.5539 0.468 0.0
H1 H+1 0.0168 0.0426 0.4776 0.032 0.0
D1 D+1 0.0168 0.0426 0.4776 0.468 0.0
O2 O-2 0.307 0.2107 0.4504 1 0.0
D3 D+1 0.1635 0.4622 0.8895 0.468 0.0
O3 O-2 0.1445 0.2907 0.7875 1 0.0
O1 O-2 0.0525 0.1926 0.3737 1 0.0
Se1 Se+4 0.169 0.3864 0.5061 1 0.0
Na1 Na+1 0 0 0 1 0.0
H3 H+1 0.1635 0.4622 0.8895 0.032 0.0
H2 H+1 0.3196 0.0339 0.5539 0.032 0.0
