# generated using pymatgen data_TiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.66753434 _cell_length_b 10.24863692 _cell_length_c 10.89470760 _cell_angle_alpha 90.37474369 _cell_angle_beta 91.40825003 _cell_angle_gamma 88.99343963 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO _chemical_formula_sum 'Ti50 O50' _cell_volume 1190.52744240 _cell_formula_units_Z 50 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 0.33917600 0.35761300 0.17148400 1.0 Ti Ti1 1 0.58209200 0.87819400 0.36742900 1.0 Ti Ti2 1 0.52803900 0.04349800 0.17623100 1.0 Ti Ti3 1 0.83254500 0.98146700 0.80825700 1.0 Ti Ti4 1 0.36736300 0.14762400 0.99109900 1.0 Ti Ti5 1 0.57726900 0.99897300 0.91782000 1.0 Ti Ti6 1 0.72509300 0.77447000 0.96527300 1.0 Ti Ti7 1 0.18524500 0.27140000 0.39307500 1.0 Ti Ti8 1 0.11306400 0.80309800 0.34669700 1.0 Ti Ti9 1 0.25523600 0.03510800 0.24819500 1.0 Ti Ti10 1 0.10858400 0.10240700 0.85837600 1.0 Ti Ti11 1 0.53984500 0.64528600 0.12368700 1.0 Ti Ti12 1 0.36370900 0.72790900 0.28658000 1.0 Ti Ti13 1 0.01122600 0.05684600 0.32456600 1.0 Ti Ti14 1 0.34930000 0.48571600 0.39621700 1.0 Ti Ti15 1 0.03243800 0.48930700 0.77358900 1.0 Ti Ti16 1 0.53964100 0.65882400 0.49721100 1.0 Ti Ti17 1 0.51969600 0.70581600 0.85056700 1.0 Ti Ti18 1 0.25398500 0.65164800 0.86277300 1.0 Ti Ti19 1 0.15401500 0.36379300 0.95694100 1.0 Ti Ti20 1 0.22151200 0.29841000 0.68211200 1.0 Ti Ti21 1 0.77774500 0.53915100 0.03482200 1.0 Ti Ti22 1 0.74239500 0.61931300 0.68926200 1.0 Ti Ti23 1 0.99412000 0.76721600 0.83115100 1.0 Ti Ti24 1 0.07472500 0.88082200 0.08389800 1.0 Ti Ti25 1 0.04685600 0.59603700 0.04194500 1.0 Ti Ti26 1 0.58665700 0.90568100 0.65743400 1.0 Ti Ti27 1 0.05284300 0.24795900 0.14765700 1.0 Ti Ti28 1 0.85856000 0.94040300 0.54952900 1.0 Ti Ti29 1 0.36460400 0.86698100 0.02731000 1.0 Ti Ti30 1 0.33627400 0.93773900 0.76922500 1.0 Ti Ti31 1 0.68138700 0.27922700 0.14536200 1.0 Ti Ti32 1 0.68452900 0.49996500 0.34631900 1.0 Ti Ti33 1 0.98374400 0.24581600 0.62706000 1.0 Ti Ti34 1 0.37891400 0.38075900 0.86211700 1.0 Ti Ti35 1 0.36955600 0.93636800 0.48117600 1.0 Ti Ti36 1 0.91693200 0.54127200 0.52278700 1.0 Ti Ti37 1 0.44783400 0.23081200 0.42140500 1.0 Ti Ti38 1 0.12211000 0.91860800 0.60815900 1.0 Ti Ti39 1 0.07963400 0.50992600 0.29547900 1.0 Ti Ti40 1 0.48927200 0.41869800 0.61943900 1.0 Ti Ti41 1 0.80959800 0.04343800 0.14122400 1.0 Ti Ti42 1 0.26311700 0.70882500 0.55157300 1.0 Ti Ti43 1 0.88680000 0.28661000 0.90905400 1.0 Ti Ti44 1 0.73301500 0.11171700 0.37231800 1.0 Ti Ti45 1 0.89628200 0.69324500 0.23126500 1.0 Ti Ti46 1 0.74282500 0.25930300 0.66467000 1.0 Ti Ti47 1 0.62296800 0.40682700 0.84661500 1.0 Ti Ti48 1 0.50701700 0.17077000 0.73168600 1.0 Ti Ti49 1 0.90740600 0.31573700 0.36238100 1.0 O O50 1 0.21581800 0.63287700 0.37107600 1.0 O O51 1 0.30231600 0.11194200 0.41087300 1.0 O O52 1 0.38747800 0.57119800 0.56422800 1.0 O O53 1 0.13212800 0.43758900 0.13026400 1.0 O O54 1 0.16814200 0.09113500 0.67953300 1.0 O O55 1 0.56152700 0.24696900 0.56588000 1.0 O O56 1 0.66605000 0.06933000 0.75283700 1.0 O O57 1 0.01957700 0.92894300 0.45999100 1.0 O O58 1 0.07597400 0.41829200 0.61058400 1.0 O O59 1 0.76123200 0.96620400 0.97251200 1.0 O O60 1 0.14220700 0.74504800 0.97413300 1.0 O O61 1 0.24938100 0.99456300 0.93682700 1.0 O O62 1 0.88383600 0.52102800 0.32820200 1.0 O O63 1 0.51040000 0.24052000 0.89876500 1.0 O O64 1 0.71616500 0.30534100 0.33047600 1.0 O O65 1 0.03141200 0.19589600 0.45307600 1.0 O O66 1 0.55047500 0.86032400 0.04795800 1.0 O O67 1 0.82819800 0.12191200 0.54779100 1.0 O O68 1 0.58706400 0.71893400 0.66919200 1.0 O O69 1 0.55222600 0.09276500 0.36200800 1.0 O O70 1 0.96397100 0.90123500 0.69673400 1.0 O O71 1 0.69392400 0.91838300 0.49998500 1.0 O O72 1 0.92871100 0.63407000 0.69947900 1.0 O O73 1 0.95250600 0.87721800 0.22376800 1.0 O O74 1 0.31449400 0.33299500 0.52569400 1.0 O O75 1 0.40219500 0.67073800 0.98773600 1.0 O O76 1 0.87657300 0.20364100 0.07580600 1.0 O O77 1 0.95550700 0.45669000 0.93996900 1.0 O O78 1 0.21870900 0.46844600 0.79507600 1.0 O O79 1 0.43121900 0.02483700 0.63092300 1.0 O O80 1 0.56484900 0.69224400 0.31230200 1.0 O O81 1 0.90158600 0.70124500 0.96945100 1.0 O O82 1 0.22741100 0.84083800 0.18408800 1.0 O O83 1 0.85390500 0.36420400 0.53328200 1.0 O O84 1 0.70662300 0.59504400 0.86583800 1.0 O O85 1 0.67018700 0.44357600 0.67241700 1.0 O O86 1 0.72546800 0.35424400 0.98466800 1.0 O O87 1 0.00090900 0.95319300 0.92223600 1.0 O O88 1 0.25488300 0.23093100 0.85715100 1.0 O O89 1 0.19903800 0.77289000 0.72043900 1.0 O O90 1 0.38967700 0.53821200 0.21900600 1.0 O O91 1 0.73373800 0.61392100 0.49828900 1.0 O O92 1 0.64958300 0.48142700 0.17067400 1.0 O O93 1 0.91661000 0.15507600 0.77913000 1.0 O O94 1 0.69716800 0.95618900 0.24701200 1.0 O O95 1 0.46734900 0.52221400 0.78781700 1.0 O O96 1 0.73596300 0.69953400 0.13631700 1.0 O O97 1 0.49147300 0.23906300 0.14410900 1.0 O O98 1 0.41801000 0.91890100 0.29011900 1.0 O O99 1 0.08941300 0.06165300 0.14931700 1.0