#------------------------------------------------------------------------------
#$Date: 2017-08-02 15:09:50 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100227.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_2100227
loop_
_publ_author_name
'Luis Guillermo Cota'
'Pablo de la Mora'
_publ_section_title
;
 On the structure of lithium peroxide, Li₂O₂
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S0108768105003629
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     'Li2 O2'
_chemical_formula_sum            'Li2 O2'
_chemical_name_common            'lithium peroxide'
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.1830
_cell_length_b                   3.1830
_cell_length_c                   7.7258
_cell_volume                     67.787
_cod_data_source_file            ta5012.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2017-08-02

 Adding the _chemical_formula_sum data item.

 Antanas Vaitkus,
 2017-08-02
;
_cod_original_cell_volume        67.79
_cod_original_sg_symbol_Hall     -p_6c_2c
_cod_original_sg_symbol_H-M      P_63/mmc
_cod_database_code               2100227
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
7 -y,-x,-z+1/2
8 x-y,-y,-z
9 x,x-y,-z+1/2
10 y,x,-z
11 -x+y,y,-z+1/2
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,-z+1/2
15 y,-x+y,-z
16 x,y,-z+1/2
17 x-y,x,-z
18 -y,x-y,-z+1/2
19 y,x,z+1/2
20 -x+y,y,z
21 -x,-x+y,z+1/2
22 -y,-x,z
23 x-y,-y,z+1/2
24 x,x-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 0 0 0
Li2 0.3333 -0.3333 0.25
O1 0.3333 -0.3333 -0.1497
