#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011134.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_1011134
_chemical_name_systematic          'Nickel hydroxide'
_chemical_name_mineral             'Theophrastite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Ni (O H)2'
_chemical_formula_sum              'H2 Ni O2'
_publ_section_title
;
X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and
hydroxide
;
loop_
_publ_author_name
  'Cairns, R W'
  'Ott, E'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    55
_journal_year                      1933
_journal_page_first                527
_journal_page_last                 533
_cell_length_a                     3.114(5)
_cell_length_b                     3.114(5)
_cell_length_c                     4.617(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       38.8
_cell_formula_units_Z              1
_exptl_crystal_density_meas        4
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  O2-   -2.000
  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
  Ni1   Ni2+   1 a 0. 0. 0. 1.  0 d
  O1    O2-    2 d 0.3333 0.6667 0.25 1.  1 d
  H1    H1+    2 d -1. -1. -1. 1.  0 dum