#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008189.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_1008189
_chemical_name_systematic          'Hydrogen peroxide'
_chemical_formula_structural       'H2 O2'
_chemical_formula_sum              'H2 O2'
_publ_section_title
;
Crystal and molecular structure of hydrogen peroxide$. A neutron-
diffraction study
;
loop_
_publ_author_name
  'Busing, W R'
  'Levy, A H'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    42
_journal_year                      1965
_journal_page_first                3054
_journal_page_last                 3059
_cell_length_a                     4.06(2)
_cell_length_b                     4.06(2)
_cell_length_c                     8.00(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       131.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 41 21 2'
_symmetry_Int_Tables_number        92
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-y,1/2+x,1/4+z'
  '1/2+y,1/2-x,3/4+z'
  'y,x,-z'
  '-y,-x,1/2-z'
  '1/2-x,1/2+y,1/4-z'
  '1/2+x,1/2-y,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O1-   -1.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O1-    8 b 0.0731(4) 0.1670(4) 0.2213(2) 1.  0 d
  H1    H1+    8 b -0.0473(11) 0.2838(9) 0.1317(4) 1.  0 d