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 1008048
;
_database_code_amcsd 0015990
_chemical_formula_sum 'Ti4 O7'
_cell_length_a 5.5942
_cell_length_b 7.1216
_cell_length_c 12.460
_cell_angle_alpha 95.05
_cell_angle_beta 95.19
_cell_angle_gamma 108.76
_cell_volume 464.479
_exptl_crystal_density_diffrn      4.340
_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   0.21608   0.15277   0.06277
Ti2   0.21852   0.65265   0.06621
Ti3   0.68355   0.44001   0.20118
Ti4   0.68834   0.94242   0.20132
O1   0.10770   0.86290   0.01520
O2   0.58680   0.79260   0.05810
O3   0.85600   0.49630   0.08140
O4   0.32850   0.43850   0.13870
O5   0.52610   0.14490   0.16390
O6   0.03790   0.07080   0.19840
O7   0.29500   0.79020   0.22370