# generated using pymatgen data_Ti3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.43834106 _cell_length_b 11.72335049 _cell_length_c 10.85519743 _cell_angle_alpha 88.78569207 _cell_angle_beta 90.08555751 _cell_angle_gamma 89.18660926 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3O _chemical_formula_sum 'Ti75 O25' _cell_volume 1455.15920085 _cell_formula_units_Z 25 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 0.58373298 0.96526227 0.63297330 1.0 Ti Ti1 1 0.39141069 0.12604713 0.45827126 1.0 Ti Ti2 1 0.92562839 0.31674783 0.72850269 1.0 Ti Ti3 1 0.72154146 0.79961664 0.01834639 1.0 Ti Ti4 1 0.49305703 0.52115208 0.87445479 1.0 Ti Ti5 1 0.05693082 0.51712963 0.17953431 1.0 Ti Ti6 1 0.26779412 0.70429888 0.51608029 1.0 Ti Ti7 1 0.80442983 0.20182725 0.00230423 1.0 Ti Ti8 1 0.02715551 0.85601271 0.56339378 1.0 Ti Ti9 1 0.39644822 0.94416368 0.80519143 1.0 Ti Ti10 1 0.10155231 0.67684510 0.71750298 1.0 Ti Ti11 1 0.76655116 0.78785156 0.60818491 1.0 Ti Ti12 1 0.58541442 0.12340220 0.32390729 1.0 Ti Ti13 1 0.08235083 0.63400765 0.40531516 1.0 Ti Ti14 1 0.94229141 0.36611803 0.98309973 1.0 Ti Ti15 1 0.97489276 0.31205657 0.24993928 1.0 Ti Ti16 1 0.68571789 0.60868467 0.45694065 1.0 Ti Ti17 1 0.24501966 0.09998231 0.96267389 1.0 Ti Ti18 1 0.74567445 0.37967353 0.17131116 1.0 Ti Ti19 1 0.19774041 0.26257718 0.30777640 1.0 Ti Ti20 1 0.28855466 0.48275808 0.70201814 1.0 Ti Ti21 1 0.82438680 0.58614211 0.01954204 1.0 Ti Ti22 1 0.65789321 0.62148626 0.19165301 1.0 Ti Ti23 1 0.85559438 0.92557951 0.27029095 1.0 Ti Ti24 1 0.13794156 0.25739703 0.81210469 1.0 Ti Ti25 1 0.23578895 0.96336064 0.54258477 1.0 Ti Ti26 1 0.98602620 0.07778615 0.89384483 1.0 Ti Ti27 1 0.51604839 0.54073655 0.61728218 1.0 Ti Ti28 1 0.03546676 0.07635544 0.66515684 1.0 Ti Ti29 1 0.18552344 0.33172629 0.05448625 1.0 Ti Ti30 1 0.46975510 0.31939056 0.64525657 1.0 Ti Ti31 1 0.49301228 0.75546850 0.55203967 1.0 Ti Ti32 1 0.06633405 0.48372021 0.82163466 1.0 Ti Ti33 1 0.46104712 0.44457874 0.12730272 1.0 Ti Ti34 1 0.99012066 0.90755922 0.06748208 1.0 Ti Ti35 1 0.91857296 0.81155284 0.83499121 1.0 Ti Ti36 1 0.86866421 0.71909373 0.21151439 1.0 Ti Ti37 1 0.57113502 0.14685499 0.82765375 1.0 Ti Ti38 1 0.03680632 0.07592026 0.39268885 1.0 Ti Ti39 1 0.86438266 0.47956820 0.38021823 1.0 Ti Ti40 1 0.25346000 0.69102227 0.19969429 1.0 Ti Ti41 1 0.79906863 0.04680643 0.73396193 1.0 Ti Ti42 1 0.66273319 0.82138108 0.38178609 1.0 Ti Ti43 1 0.55685892 0.88497691 0.19231456 1.0 Ti Ti44 1 0.64700119 0.18551996 0.57560947 1.0 Ti Ti45 1 0.37440513 0.85230651 0.35980217 1.0 Ti Ti46 1 0.88113508 0.24402632 0.47863956 1.0 Ti Ti47 1 0.37607708 0.30462854 0.90157048 1.0 Ti Ti48 1 0.81821777 0.55043155 0.79664141 1.0 Ti Ti49 1 0.32550857 0.13607680 0.70907757 1.0 Ti Ti50 1 0.10494165 0.85347962 0.30264848 1.0 Ti Ti51 1 0.39550497 0.17439797 0.15678195 1.0 Ti Ti52 1 0.09047560 0.69053361 0.98229897 1.0 Ti Ti53 1 0.15716826 0.91175285 0.80057046 1.0 Ti Ti54 1 0.72742378 0.40533164 0.62587776 1.0 Ti Ti55 1 0.50059465 0.96717083 0.99516001 1.0 Ti Ti56 1 0.92269512 0.56963837 0.60309559 1.0 Ti Ti57 1 0.26948989 0.87199940 0.03670027 1.0 Ti Ti58 1 0.08779705 0.42420794 0.50506337 1.0 Ti Ti59 1 0.59918220 0.72553249 0.79513111 1.0 Ti Ti60 1 0.25996788 0.48527563 0.28624764 1.0 Ti Ti61 1 0.80367185 0.15243238 0.25406841 1.0 Ti Ti62 1 0.69534300 0.37626830 0.88971697 1.0 Ti Ti63 1 0.27617323 0.53557355 0.97679986 1.0 Ti Ti64 1 0.03586177 0.13704248 0.12446454 1.0 Ti Ti65 1 0.35686462 0.36862923 0.45558884 1.0 Ti Ti66 1 0.72405405 0.01992102 0.05193248 1.0 Ti Ti67 1 0.80730987 0.99887289 0.49105964 1.0 Ti Ti68 1 0.25226993 0.02732647 0.25758751 1.0 Ti Ti69 1 0.59064950 0.24149904 0.07988546 1.0 Ti Ti70 1 0.46998722 0.70631475 0.03920123 1.0 Ti Ti71 1 0.47135178 0.62820898 0.33659216 1.0 Ti Ti72 1 0.59497536 0.39874683 0.38639207 1.0 Ti Ti73 1 0.17753093 0.22739614 0.55312455 1.0 Ti Ti74 1 0.33637248 0.71132024 0.80451706 1.0 O O75 1 0.21087173 0.11156705 0.41519451 1.0 O O76 1 0.63863696 0.51744549 0.76254930 1.0 O O77 1 0.53171874 0.37110921 0.96409464 1.0 O O78 1 0.93156223 0.73829370 0.66253869 1.0 O O79 1 0.80987579 0.21525269 0.64983042 1.0 O O80 1 0.43636475 0.46058475 0.31662056 1.0 O O81 1 0.96614451 0.92202046 0.40783698 1.0 O O82 1 0.22929283 0.39913339 0.86247646 1.0 O O83 1 0.91527384 0.75292909 0.02416164 1.0 O O84 1 0.28835219 0.70340697 0.00108196 1.0 O O85 1 0.73964499 0.15023752 0.42578311 1.0 O O86 1 0.09773320 0.49438735 0.00615312 1.0 O O87 1 0.47073751 0.82362183 0.71529052 1.0 O O88 1 0.69184948 0.99861287 0.25342598 1.0 O O89 1 0.19768577 0.81260083 0.64734745 1.0 O O90 1 0.12713734 0.80071181 0.12510631 1.0 O O91 1 0.95469167 0.60232483 0.29743658 1.0 O O92 1 0.21081610 0.17524076 0.14219618 1.0 O O93 1 0.40624690 0.10802382 0.87816424 1.0 O O94 1 0.35068047 0.01706555 0.09331510 1.0 O O95 1 0.89834346 0.45096857 0.13873670 1.0 O O96 1 0.51561658 0.25251164 0.45817215 1.0 O O97 1 0.76729672 0.71139579 0.86074382 1.0 O O98 1 0.90403352 0.40236271 0.55099983 1.0 O O99 1 0.62097143 0.28970009 0.73372806 1.0