#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/84/9008418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9008418
loop_
_publ_author_name
'Stahl, K.'
'Legros, J. P.'
'Galy, J.'
_publ_section_title
;
 The crystal structure of SeO2 at 139 and 286 K
 Note: T = 286 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              99
_journal_page_last               107
_journal_volume                  202
_journal_year                    1992
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2 Se'
_chemical_name_mineral           Downeyite
_space_group_IT_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_length_a                   8.3622
_cell_length_b                   8.3622
_cell_length_c                   5.0612
_cell_formula_units_Z            8
_cell_volume                     353.911
_database_code_amcsd             0011028
_diffrn_ambient_temperature      286
_exptl_crystal_density_diffrn    4.165
_cod_original_formula_sum        'Se O2'
_cod_database_code               9008418
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
y,-x,1/2-z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,x,1/2-z
y,-x,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se 0.01197 0.01417 0.00999 0.00046 0.00000 0.00000
O1 0.02037 0.02037 0.01049 0.00595 0.00279 0.00279
O2 0.01350 0.02568 0.02263 -0.00340 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se 0.13374 0.21019 0.00000 0.01203
O1 0.13802 0.36198 0.25000 0.01710
O2 -0.05710 0.17507 0.00000 0.02064
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011028
