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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014214.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_9014214
loop_
_publ_author_name
'Busing, W.'
'Levy, A.'
_publ_section_title
;
 Crystal and molecular structure of hydrogen peroxide.
 A neutron-diffraction study
 _cod_database_code 1008189
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3054
_journal_page_last               3059
_journal_paper_doi               10.1063/1.1696379
_journal_volume                  42
_journal_year                    1965
_chemical_formula_sum            'H O'
_chemical_name_mineral           'Hydrogen peroxide'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.06
_cell_length_b                   4.06
_cell_length_c                   8.00
_cell_formula_units_Z            8
_cell_volume                     131.869
_database_code_amcsd             0016126
_exptl_crystal_density_diffrn    1.713
_cod_database_code               9014214
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H -0.04730 0.28380 0.13170
O 0.07310 0.16700 0.22130
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016126
_cod_duplicate_entry 1008189
