#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100042.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_1100042
_chemical_name_systematic          'Titanium oxide (1/1)'
_chemical_formula_structural       'Ti O'
_chemical_formula_sum              'O Ti'
_publ_section_title                'The ordered structure of Ti O'
loop_
_publ_author_name
  'Watanabe, D'
  'Castles, J R'
  'Jostsons, A'
  'Malin, A S'
_journal_name_full                 'Acta Crystallographica (1,1948-23,1967)'
_journal_volume                    23
_journal_year                      1967
_journal_page_first                307
_journal_page_last                 313
_cell_length_a                     5.855(3)
_cell_length_b                     9.340(5)
_cell_length_c                     4.142(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  107.53(5)
_cell_volume                       216.0
_cell_formula_units_Z              10
_exptl_crystal_density_meas        4.91
_symmetry_space_group_name_H-M     'A 1 1 2/m'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  '-x,1/2-y,1/2+z'
  '-x,1/2-y,1/2-z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti0    0.000
  O0     0.000
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
  Ti1   Ti0    2 c 0.5 0. 0. 1.  0 d
  Ti2   Ti0    4 i 0.164(5) 0.336(3) 0. 1.  0 d
  Ti3   Ti0    4 i 0.6666(5) 0.340(2) 0. 1.  0 d
  O1    O0     4 i 0.324(16) 0.181(9) 0. 1.  0 d
  O2    O0     4 i 0.819(16) 0.165(10) 0. 1.  0 d
  O3    O0     2 b 0. 0.5 0. 1.  0 d
_cod_database_code 1100042
_journal_paper_doi 10.1107/S0365110X67002634