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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016308.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_9016308
loop_
_publ_author_name
'Cairns, R.'
'Ott, E.'
_publ_section_title
;
 X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and
 hydroxide
 _cod_database_code 1011134
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              527
_journal_page_last               533
_journal_volume                  55
_journal_year                    1933
_chemical_formula_sum            'Ni O2'
_chemical_name_mineral           Theophrastite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.114
_cell_length_b                   3.114
_cell_length_c                   4.617
_cell_volume                     38.773
_database_code_amcsd             0018023
_exptl_crystal_density_diffrn    3.884
_cod_database_code               9016308
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.00000 0.00000 0.00000
O1 0.33333 0.66667 0.25000
_journal_paper_doi 10.1021/ja01329a013