#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010994.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_1010994
loop_
_publ_author_name
'McCullough, J D'
_publ_section_title              'The Crystal Structure of Selenium Dioxide'
_journal_coden_ASTM              JACSAT
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              789
_journal_page_last               794
_journal_paper_doi               10.1021/ja01284a004
_journal_volume                  59
_journal_year                    1937
_chemical_compound_source        synthetic
_chemical_formula_structural     'Se O2'
_chemical_formula_sum            'O2 Se'
_chemical_name_mineral           Downeyite
_chemical_name_systematic        'Selenium oxide'
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.353(5)
_cell_length_b                   8.353(5)
_cell_length_c                   5.051(10)
_cell_volume                     352.4
_cod_database_code               1010994
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2+y,1/2+x,1/2+z
x,y,-z
-y,x,1/2-z
1/2+x,1/2-y,-z
1/2+y,1/2+x,1/2-z
-x,-y,-z
y,-x,1/2-z
1/2-x,1/2+y,-z
1/2-y,1/2-x,1/2-z
-x,-y,z
y,-x,1/2+z
1/2-x,1/2+y,z
1/2-y,1/2-x,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
Se1 Se4+ 8 h 0.133(1) 0.207(2) 0. 1. 0 d
O1 O2- 8 g 0.358(5) 0.858(5) 0.25 1. 0 d
O2 O2- 8 h 0.425(10) 0.32(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se4+ 4.000
O2- -2.000
