data_global
_chemical_name_mineral 'Theophrastite'
loop_
_publ_author_name
'Cairns R'
'Ott E'
_journal_name_full 'Journal of the American Chemical Society'
_journal_volume 55 
_journal_year 1933
_journal_page_first 527
_journal_page_last 533
_publ_section_title
;
 X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and
 hydroxide
 _cod_database_code 1011134
;
_database_code_amcsd 0018023
_chemical_formula_sum 'Ni O2'
_cell_length_a 3.114
_cell_length_b 3.114
_cell_length_c 4.617
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 38.773
_exptl_crystal_density_diffrn      3.884
_symmetry_space_group_name_H-M 'P -3 m 1'
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