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 1008050
;
_database_code_amcsd 0015992
_chemical_formula_sum 'Ti4 O7'
_cell_length_a 5.6235
_cell_length_b 7.1984
_cell_length_c 12.4018
_cell_angle_alpha 95.056
_cell_angle_beta 95.550
_cell_angle_gamma 109.676
_cell_volume 466.581
_exptl_crystal_density_diffrn      4.321
_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   0.23627   0.16307   0.06822
Ti2   0.21306   0.67121   0.06565
Ti3   0.66984   0.43872   0.19383
Ti4   0.70556   0.94939   0.20431
O1   0.10790   0.86150   0.01680
O2   0.57990   0.79700   0.06200
O3   0.85700   0.49660   0.07440
O4   0.31600   0.44480   0.14190
O5   0.52780   0.13640   0.16880
O6   0.03730   0.07090   0.19770
O7   0.28460   0.77960   0.22260