#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010026.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_1010026
_chemical_name_systematic          'Nickel titanium oxide'
_chemical_formula_structural       'Ni Ti O3'
_chemical_formula_sum              'Ni O3 Ti'
_publ_section_title
;
Notes on some structures of the Ilmenite type
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 R'
loop_
_publ_author_name
  'Posnjak, E'
  'Barth, T F W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                271
_journal_page_last                 280
_cell_length_a                     5.45
_cell_length_b                     5.45
_cell_length_c                     5.45
_cell_angle_alpha                  55.13
_cell_angle_beta                   55.13
_cell_angle_gamma                  55.13
_cell_volume                       101.5
_cell_formula_units_Z              2
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  Ti4+   4.000
  O2-   -2.000
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+   2 c 0.353 0.353 0.353 1.  0 d
  Ti1   Ti4+   2 c 0.142 0.142 0.142 1.  0 d
  O1    O2-    6 f 0.555 -0.055 0.25 1.  0 d
_cod_database_code 1010026