#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008197.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_1008197
_chemical_name_systematic          'TITANIUM OXIDE (8/15)'
_chemical_formula_structural       'TI8 O15'
_chemical_formula_sum              'O15 Ti8'
_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                     5.526(1)
_cell_length_b                     7.133(1)
_cell_length_c                     44.059(6)
_cell_angle_alpha                  66.54(1)
_cell_angle_beta                   57.18(1)
_cell_angle_gamma                  108.51(1)
_cell_volume                       966.9
_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 0.00490(17) 0.00533(12) 0.032340(21) 1.  0 d
  Ti2   Ti0    4 i 0.03156(16) 0.02307(11) 0.095800(19) 1.  0 d
  Ti3   Ti0    4 i 0.05726(15) 0.05485(10) 0.159760(19) 1.  0 d
  Ti4   Ti0    4 i 0.09216(15) 0.04119(10) 0.227220(19) 1.  0 d
  Ti5   Ti0    4 i 0.01200(17) 0.50575(12) 0.032360(21) 1.  0 d
  Ti6   Ti0    4 i 0.03377(16) 0.52580(11) 0.09657(2) 1.  0 d
  Ti7   Ti0    4 i 0.05330(15) 0.54622(10) 0.161410(19) 1.  0 d
  Ti8   Ti0    4 i 0.09541(15) 0.54753(10) 0.225200(19) 1.  0 d
  O1    O0     4 i 0.9921(6) 0.6946(4) 0.05492(8) 1.  0 d
  O2    O0     4 i 0.9960(6) 0.7047(4) 0.12063(8) 1.  0 d
  O3    O0     4 i 0.9271(6) 0.6759(4) 0.19678(8) 1.  0 d
  O4    O0     4 i 0.0128(6) 0.3120(4) 0.01151(8) 1.  0 d
  O5    O0     4 i 0.0328(6) 0.3263(4) 0.07661(8) 1.  0 d
  O6    O0     4 i 0.0627(6) 0.3430(4) 0.14043(8) 1.  0 d
  O7    O0     4 i 0.0346(6) 0.3147(4) 0.21074(8) 1.  0 d
  O8    O0     4 i 0.6108(6) 0.8155(4) 0.03858(8) 1.  0 d
  O9    O0     4 i 0.6231(16) 0.8305(4) 0.10511(8) 1.  0 d
  O10   O0     4 i 0.6430(6) 0.8459(4) 0.16930(8) 1.  0 d
  O11   O0     4 i 0.6215(6) 0.8429(4) 0.23719(8) 1.  0 d
  O12   O0     4 i 0.4016(6) 0.1970(4) 0.02702(8) 1.  0 d
  O13   O0     4 i 0.4108(6) 0.1977(4) 0.09383(8) 1.  0 d
  O14   O0     4 i 0.4199(6) 0.1960(4) 0.16018(8) 1.  0 d
  O15   O0     4 i 0.4458(6) 0.1826(4) 0.22525(8) 1.  0 d
_refine_ls_R_factor_all            0.03