#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008048.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_1008048
_chemical_name_systematic          'Heptaoxotetratitanate'
_chemical_formula_structural       'Ti4 O7'
_chemical_formula_analytical       '(Ti0.9975 V0.0025)4 O7'
_chemical_formula_sum              'O7 Ti4'
_publ_section_title
;
Structural aspects of the metal-insulator transition in (Ti~0.9975~
V~0.0025~)~4~ O~7~
;
loop_
_publ_author_name
  'Hodeau, J L'
  'Marezio, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    29
_journal_year                      1979
_journal_page_first                47
_journal_page_last                 62
_cell_length_a                     5.5942(6)
_cell_length_b                     7.1216(8)
_cell_length_c                     12.460(1)
_cell_angle_alpha                  95.05(1)
_cell_angle_beta                   95.19(1)
_cell_angle_gamma                  108.76(1)
_cell_volume                       464.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x,1/2+y,1/2+z'
  '-x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   3.500
  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
  Ti1   Ti4+   4 i 0.21608(4) 0.15277(3) 0.06277(2) 1.  0 d
  Ti2   Ti4+   4 i 0.21852(4) 0.65265(4) 0.06621(2) 1.  0 d
  Ti3   Ti4+   4 i 0.68355(4) 0.44001(3) 0.20118(2) 1.  0 d
  Ti4   Ti4+   4 i 0.68834(4) 0.94242(3) 0.20132(2) 1.  0 d
  O1    O2-    4 i 0.1077(2) 0.8629(2) 0.0152(1) 1.  0 d
  O2    O2-    4 i 0.5868(2) 0.7926(2) 0.0581(1) 1.  0 d
  O3    O2-    4 i 0.8560(2) 0.4963(2) 0.0814(1) 1.  0 d
  O4    O2-    4 i 0.3285(2) 0.4385(1) 0.1387(1) 1.  0 d
  O5    O2-    4 i 0.5261(2) 0.1449(1) 0.1639(1) 1.  0 d
  O6    O2-    4 i 0.0379(2) 0.0708(2) 0.1984(1) 1.  0 d
  O7    O2-    4 i 0.2950(2) 0.7902(1) 0.2237(1) 1.  0 d
_refine_ls_R_factor_all            0.025
_cod_database_code 1008048