#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017889.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_9017889
loop_
_publ_author_name
'Datchi, F.'
'Weck, G.'
_publ_section_title
;
 X-ray crystallography of simple molecular solids up to megabar pressures:
 application to solid oxygen and carbon dioxide
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              135
_journal_page_last               157
_journal_volume                  229
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2'
_chemical_name_mineral           Oxygen
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.3
_cell_angle_gamma                90
_cell_length_a                   7.97
_cell_length_b                   5.633
_cell_length_c                   3.711
_cell_formula_units_Z            8
_cell_volume                     149.359
_database_code_amcsd             0020612
_exptl_crystal_density_diffrn    2.846
_cod_data_source_file            inputs/fixed/split/13313.cif
_cod_data_source_block           13313
_cod_depositor_comments
;

2024-05-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            O
_cod_database_code               9017889
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 0.82600 0.00000 0.17400 0.01500
O2 0.24800 0.00000 0.18600 0.01400
O3 0.03600 0.26690 0.18100 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020612