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#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/68/2106877.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_2106877
loop_
_publ_author_name
'Schiferl, D.'
'Cromer, D.T.'
'Schwalbe, L.A.'
'Mills, R.L.'
_publ_section_title
;
 Structure of 'Orange' 18O2 at 9.6 GPa and 297 K
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              153
_journal_page_last               157
_journal_volume                  39
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            O2
_chemical_name_mineral           Oxygen
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2151
_cell_length_b                   2.9567
_cell_length_c                   6.6897
_cell_volume                     83.372
_citation_journal_id_ASTM        ASBSDK
_database_code_amcsd             0020615
_exptl_crystal_density_diffrn    2.549
_cod_data_source_file            Schiferl_ASBSDK_1983_160.cif
_cod_data_source_block           O2
_cod_original_cell_volume        83.3723
_cod_database_code               2106877
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
x,-y+1/2,-z+1/2
-x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
x,y+1/2,-z+1/2
-x,y+1/2,z+1/2
x,-y+1/2,z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x+1/2,y+1/2,z
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
O1 O 0 0 0.0871 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020615
2 PubChem 977
