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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/14/7221466.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_7221466
loop_
_publ_author_name
'Beck, J.'
'Krieger-Beck, P.'
'Kelm, K.'
_publ_section_title
;
 The squaric acid derivatives C8 O4 S2 and C8 O4 Se2 - crystal structures,
 explosive thermal behavior and the preparation of carbon suboxide
 selenide O C3 Se by flash vacuum pyrolysis
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              123
_journal_page_last               132
_journal_volume                  61
_journal_year                    2006
_chemical_formula_sum            'C8 O4 Se2'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1546
_cell_length_b                   8.9429
_cell_length_c                   11.6014
_cell_volume                     431.040
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Beck_ZNBSEN_2006_961.cif
_cod_data_source_block           C8O4Se2
_cod_original_cell_volume        431.0404
_cod_database_code               7221466
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
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
O1 O-2 0.2874 0.6541 -0.31774 1 0.0
Se1 Se-2 0.24842 0.68671 0 1 0.0
C2 C+2 0.4005 0.5727 -0.24666 1 0.0
C1 C+1 0.4134 0.5645 -0.11767 1 0.0
