# generated using pymatgen data_Ti2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.89513564 _cell_length_b 10.45296383 _cell_length_c 12.20623613 _cell_angle_alpha 86.66680530 _cell_angle_beta 89.33781475 _cell_angle_gamma 88.83307749 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2O _chemical_formula_sum 'Ti68 O34' _cell_volume 1387.41058577 _cell_formula_units_Z 34 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '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 Ti Ti0 1 0.32698150 0.53101174 0.60739884 1.0 Ti Ti1 1 0.37931438 0.25187062 0.64631394 1.0 Ti Ti2 1 0.03516793 0.45501611 0.58947542 1.0 Ti Ti3 1 0.72445683 0.23125941 0.38534468 1.0 Ti Ti4 1 0.85991889 0.31716773 0.75717406 1.0 Ti Ti5 1 0.83537888 0.03473295 0.74606117 1.0 Ti Ti6 1 0.87535763 0.33759754 0.17954483 1.0 Ti Ti7 1 0.04043376 0.54644834 0.19364653 1.0 Ti Ti8 1 0.31031104 0.96400948 0.66182306 1.0 Ti Ti9 1 0.56104670 0.87561521 0.60968579 1.0 Ti Ti10 1 0.74949089 0.76707944 0.36822634 1.0 Ti Ti11 1 0.33472900 0.80380646 0.47030659 1.0 Ti Ti12 1 0.79333067 0.64931886 0.10659160 1.0 Ti Ti13 1 0.78869032 0.45902177 0.51427144 1.0 Ti Ti14 1 0.35291859 0.25273816 0.86140570 1.0 Ti Ti15 1 0.91810491 0.58352543 0.75803294 1.0 Ti Ti16 1 0.92428310 0.59284822 0.37446266 1.0 Ti Ti17 1 0.43279347 0.72616028 0.78289428 1.0 Ti Ti18 1 0.39953921 0.32741855 0.06116183 1.0 Ti Ti19 1 0.09178875 0.20495937 0.66951828 1.0 Ti Ti20 1 0.82822589 0.43717215 0.95873511 1.0 Ti Ti21 1 0.26894450 0.57999625 0.04315777 1.0 Ti Ti22 1 0.01235081 0.83544585 0.38615392 1.0 Ti Ti23 1 0.67659635 0.66397969 0.78659483 1.0 Ti Ti24 1 0.02133171 0.35732495 0.36633031 1.0 Ti Ti25 1 0.55008941 0.07937587 0.75913789 1.0 Ti Ti26 1 0.66352094 0.89390140 0.17653199 1.0 Ti Ti27 1 0.04994887 0.94569331 0.62181253 1.0 Ti Ti28 1 0.85332670 0.03412561 0.29741229 1.0 Ti Ti29 1 0.35202280 0.97356149 0.88561606 1.0 Ti Ti30 1 0.61569124 0.63836047 0.55853599 1.0 Ti Ti31 1 0.90172830 0.23262217 0.53895197 1.0 Ti Ti32 1 0.30827522 0.05915917 0.43742133 1.0 Ti Ti33 1 0.17034671 0.86633081 0.03192527 1.0 Ti Ti34 1 0.16735123 0.44978529 0.78790842 1.0 Ti Ti35 1 0.34525952 0.96567895 0.22025876 1.0 Ti Ti36 1 0.54327475 0.54394894 0.95721570 1.0 Ti Ti37 1 0.09949311 0.05806656 0.86534079 1.0 Ti Ti38 1 0.53166141 0.44242385 0.73601146 1.0 Ti Ti39 1 0.49171635 0.71342713 0.28258715 1.0 Ti Ti40 1 0.21809461 0.24348149 0.24641739 1.0 Ti Ti41 1 0.56001222 0.95681222 0.37412740 1.0 Ti Ti42 1 0.71564003 0.16933967 0.13971566 1.0 Ti Ti43 1 0.12277022 0.68671623 0.62724254 1.0 Ti Ti44 1 0.18474411 0.78805874 0.82813721 1.0 Ti Ti45 1 0.17646029 0.57934837 0.41648721 1.0 Ti Ti46 1 0.43108223 0.78811019 0.03303974 1.0 Ti Ti47 1 0.66359966 0.90210152 0.92965700 1.0 Ti Ti48 1 0.67516042 0.24464320 0.61766881 1.0 Ti Ti49 1 0.63676139 0.24759524 0.91679573 1.0 Ti Ti50 1 0.06751440 0.04138246 0.17887129 1.0 Ti Ti51 1 0.34463199 0.48016271 0.27213061 1.0 Ti Ti52 1 0.24562229 0.30519191 0.46375706 1.0 Ti Ti53 1 0.51346993 0.06518405 0.03465746 1.0 Ti Ti54 1 0.89723314 0.16282147 0.98095996 1.0 Ti Ti55 1 0.78626859 0.00241483 0.51741191 1.0 Ti Ti56 1 0.06360534 0.09802258 0.41585276 1.0 Ti Ti57 1 0.51476247 0.41554637 0.46943926 1.0 Ti Ti58 1 0.24933144 0.12046979 0.03835307 1.0 Ti Ti59 1 0.49512606 0.19535347 0.26207885 1.0 Ti Ti60 1 0.69318863 0.50641672 0.29704807 1.0 Ti Ti61 1 0.52220815 0.12934175 0.51142967 1.0 Ti Ti62 1 0.02798622 0.61557730 0.97963411 1.0 Ti Ti63 1 0.92628824 0.83926360 0.91321366 1.0 Ti Ti64 1 0.86808888 0.73284477 0.57392239 1.0 Ti Ti65 1 0.11416479 0.35358993 0.04014011 1.0 Ti Ti66 1 0.95886037 0.81406292 0.15127962 1.0 Ti Ti67 1 0.22988011 0.73762659 0.23753438 1.0 O O68 1 -0.00023363 0.95450849 0.02274027 1.0 O O69 1 0.26238804 0.41162178 0.14086779 1.0 O O70 1 0.55985642 0.24277974 0.08782910 1.0 O O71 1 0.78297192 0.83547046 0.05127388 1.0 O O72 1 0.76532810 0.48267187 0.80213219 1.0 O O73 1 0.70226530 0.33331611 0.24044826 1.0 O O74 1 0.11895505 0.69660590 0.11068272 1.0 O O75 1 0.38069441 0.64396844 0.16648754 1.0 O O76 1 0.65816689 0.07413932 0.27414297 1.0 O O77 1 0.36623160 0.10399743 0.76006272 1.0 O O78 1 0.49731068 0.37798423 0.90890576 1.0 O O79 1 0.63512496 0.44065480 0.60180036 1.0 O O80 1 0.19432675 0.04578432 0.30355500 1.0 O O81 1 0.08198102 0.17590382 0.99911286 1.0 O O82 1 0.33024112 0.47249641 0.44556277 1.0 O O83 1 0.39860621 0.79832693 0.62572828 1.0 O O84 1 0.71335519 0.08577672 0.99360506 1.0 O O85 1 0.94965673 0.16596702 0.81272252 1.0 O O86 1 0.58279873 0.73762083 0.91805853 1.0 O O87 1 0.34829055 0.40518653 0.74312913 1.0 O O88 1 0.05532968 0.35021900 0.20042135 1.0 O O89 1 0.02009645 0.70931767 0.81998370 1.0 O O90 1 0.17697718 0.24989531 0.80145125 1.0 O O91 1 0.87576973 0.90234854 0.64108867 1.0 O O92 1 0.69472663 0.52412102 0.03940217 1.0 O O93 1 0.18350513 0.77554494 0.38800723 1.0 O O94 1 0.51523545 0.50679669 0.31482431 1.0 O O95 1 0.36497901 0.15078971 0.15814891 1.0 O O96 1 0.90015154 0.14298262 0.15036044 1.0 O O97 1 0.25346619 0.63710263 0.73820637 1.0 O O98 1 0.38543332 0.63800400 0.93292758 1.0 O O99 1 0.66811944 0.69327968 0.22850067 1.0 O O100 1 0.71007810 0.18254327 0.77996637 1.0 O O101 1 0.65409961 0.03702810 0.62907378 1.0