data_global
_amcsd_formula_title 'O7 Ti4'
loop_
_publ_author_name
'Hodeau J'
'Marezio M'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 29 
_journal_year 1979
_journal_page_first 47
_journal_page_last 62
_publ_section_title
;
 Structural aspects of the metal-insulator transition in (Ti0.9975V0.0025)4O7
 _cod_database_code 1008049
;
_database_code_amcsd 0015991
_chemical_formula_sum 'Ti4 O7'
_cell_length_a 5.5943
_cell_length_b 7.1297
_cell_length_c 12.484
_cell_angle_alpha 95.00
_cell_angle_beta 95.426
_cell_angle_gamma 109.023
_cell_volume 464.934
_exptl_crystal_density_diffrn      4.336
_symmetry_space_group_name_H-M 'A -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1   0.21736   0.15555   0.06404
Ti2   0.21720   0.65514   0.06595
Ti3   0.68133   0.44247   0.20064
Ti4   0.68747   0.94245   0.19977
O1   0.10850   0.86150   0.01590
O2   0.58620   0.79380   0.05690
O3   0.85360   0.49680   0.07980
O4   0.32380   0.43970   0.13960
O5   0.52710   0.14360   0.16540
O6   0.03980   0.07080   0.19780
O7   0.29090   0.78560   0.22340