data_image0 _chemical_formula_structural Cl4TiCl2TiOCl4TiCl2Ti _chemical_formula_sum "Cl12 Ti4 O1" _cell_length_a 19.495880759679295 _cell_length_b 19.892853390847108 _cell_length_c 12.004395950225025 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl1 1.0 0.35829849166827704 0.4061838534596676 0.35484916959251067 1.0000 Cl Cl2 1.0 0.47133921726336686 0.5816979484262959 0.9875772664162761 1.0000 Cl Cl3 1.0 0.4304527016852489 0.5542473634497979 0.25893807844595096 1.0000 Cl Cl4 1.0 0.5250646460275187 0.4184252673257821 0.25874134194354526 1.0000 Ti Ti1 1.0 0.44922718538466055 0.46710651243199713 0.4017913880861388 1.0000 Cl Cl5 1.0 0.6374159619684017 0.5924166264730145 0.8827191907349303 1.0000 Cl Cl6 1.0 0.5662783712160504 0.44547737568083084 0.9880951095454632 1.0000 Ti Ti2 1.0 0.5248223178223298 0.5179066772790374 0.13801382848684027 1.0000 O O1 1.0 0.5900441341475396 0.5616665492500088 0.17648228821547135 1.0000 Cl Cl7 1.0 0.4407539828770492 0.4612074508679536 0.7893826829876925 1.0000 Cl Cl8 1.0 0.38877088442368013 0.5321970208647584 0.5370331003086084 1.0000 Cl Cl9 1.0 0.5027549192762717 0.6089305532813926 0.7088974148916753 1.0000 Cl Cl10 1.0 0.6035729324549611 0.46343843263577794 0.7091741875395228 1.0000 Ti Ti3 1.0 0.5456573084975015 0.5312451423987979 0.8438207336724931 1.0000 Cl Cl11 1.0 0.5529662474876358 0.5362327764091779 0.4606629352847493 1.0000 Cl Cl12 1.0 0.4891224823334844 0.3880369559117334 0.5366676719528163 1.0000 Ti Ti4 1.0 0.4964390615714261 0.49843943892340714 0.6238772297655436 1.0000