#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008195.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_1008195
_chemical_name_systematic          'TITANIUM OXIDE (6/11)'
_chemical_formula_structural       'TI6 O11'
_chemical_formula_sum              'O11 Ti6'
_publ_section_title
;
Structural chemistry of the Magneli phases Ti~n~ O~(2n-1)~, 4<=n<=9
;
loop_
_publ_author_name
  'le=Page, Y'
  'Strobel, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    44
_journal_year                      1982
_journal_page_first                273
_journal_page_last                 281
_cell_length_a                     5.552(1)
_cell_length_b                     7.126(1)
_cell_length_c                     32.233(6)
_cell_angle_alpha                  66.94(1)
_cell_angle_beta                   57.08(1)
_cell_angle_gamma                  108.51(2)
_cell_volume                       716.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-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    4 i 0.01694(18) 0.01249(13) 0.04189(3) 1.  0 d
  Ti2   Ti0    4 i 0.04804(17) 0.04599(12) 0.12796(3) 1.  0 d
  Ti3   Ti0    4 i 0.08925(17) 0.03991(12) 0.21912(3) 1.  0 d
  Ti4   Ti0    4 i 0.01538(19) 0.51222(13) 0.04304(3) 1.  0 d
  Ti5   Ti0    4 i 0.04278(17) 0.53903(12) 0.12984(3) 1.  0 d
  Ti6   Ti0    4 i 0.09235(17) 0.54489(12) 0.21673(3) 1.  0 d
  O1    O0     4 i -0.0195(7) 0.6931(5) 0.07571(12) 1.  0 d
  O2    O0     4 i -0.0770(7) 0.6704(5) 0.17792(11) 1.  0 d
  O3    O0     4 i 0.0336(7) 0.3219(5) 0.01279(12) 1.  0 d
  O4    O0     4 i 0.0583(7) 0.3383(5) 0.10073(12) 1.  0 d
  O5    O0     4 i 0.0325(7) 0.3150(5) 0.19623(11) 1.  0 d
  O6    O0     4 i 0.6036(7) 0.8195(5) 0.05449(12) 1.  0 d
  O7    O0     4 i 0.6344(7) 0.8401(5) 0.14142(12) 1.  0 d
  O8    O0     4 i 0.6231(7) 0.8426(5) 0.23277(11) 1.  0 d
  O9    O0     4 i 0.4055(7) 0.1862(5) 0.03826(11) 1.  0 d
  O10   O0     4 i 0.4127(7) 0.1885(5) 0.12846(11) 1.  0 d
  O11   O0     4 i 0.4436(7) 0.1793(5) 0.21666(11) 1.  0 d
_refine_ls_R_factor_all            0.039
_cod_database_code 1008195