# generated using pymatgen data_TiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67232082 _cell_length_b 10.32712318 _cell_length_c 10.85689049 _cell_angle_alpha 87.65174970 _cell_angle_beta 81.74975784 _cell_angle_gamma 85.79985065 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO _chemical_formula_sum 'Ti50 O50' _cell_volume 1180.45853516 _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 0.32995400 0.27408000 0.16613800 1.0 Ti Ti1 1 0.35361700 0.77671300 0.46158400 1.0 Ti Ti2 1 0.60269300 0.89042400 0.33594600 1.0 Ti Ti3 1 0.93974300 0.97912800 0.85366300 1.0 Ti Ti4 1 0.35082100 0.01078600 0.31184000 1.0 Ti Ti5 1 0.51964300 0.30710800 0.92678000 1.0 Ti Ti6 1 0.36318300 0.75984000 0.18436700 1.0 Ti Ti7 1 0.10176300 0.06318200 0.39890100 1.0 Ti Ti8 1 0.04107400 0.85362700 0.05572500 1.0 Ti Ti9 1 0.16828600 0.06321400 0.13420500 1.0 Ti Ti10 1 0.06795500 0.29697900 0.68369600 1.0 Ti Ti11 1 0.32135900 0.81095700 0.93536800 1.0 Ti Ti12 1 0.12459700 0.82348600 0.31327500 1.0 Ti Ti13 1 0.55580400 0.80714800 0.61283300 1.0 Ti Ti14 1 0.41557000 0.43558200 0.46030800 1.0 Ti Ti15 1 0.07577800 0.47333700 0.86597600 1.0 Ti Ti16 1 0.86742100 0.72518700 0.22841500 1.0 Ti Ti17 1 0.60400000 0.83958700 0.86490300 1.0 Ti Ti18 1 0.34778900 0.66481400 0.70787100 1.0 Ti Ti19 1 0.26143800 0.20466300 0.92517300 1.0 Ti Ti20 1 0.15360000 0.32002000 0.42488200 1.0 Ti Ti21 1 0.48358300 0.47171500 0.18620200 1.0 Ti Ti22 1 0.84622000 0.49474700 0.74164200 1.0 Ti Ti23 1 0.09527100 0.55195300 0.59198800 1.0 Ti Ti24 1 0.10594900 0.77009000 0.79574300 1.0 Ti Ti25 1 0.85480400 0.71471600 0.97094900 1.0 Ti Ti26 1 0.85364200 0.76766600 0.72747900 1.0 Ti Ti27 1 0.02740800 0.47927800 0.12173500 1.0 Ti Ti28 1 0.68721900 0.01952600 0.56523900 1.0 Ti Ti29 1 0.48639700 0.08799600 0.47280800 1.0 Ti Ti30 1 0.45936200 0.01756200 0.04178100 1.0 Ti Ti31 1 0.61945000 0.15851600 0.22024500 1.0 Ti Ti32 1 0.59699100 0.64850600 0.04749900 1.0 Ti Ti33 1 0.92433700 0.03814300 0.58362400 1.0 Ti Ti34 1 0.27902100 0.52801500 0.02568700 1.0 Ti Ti35 1 0.17001200 0.00865100 0.65437200 1.0 Ti Ti36 1 0.92459300 0.50544600 0.41640500 1.0 Ti Ti37 1 0.73196700 0.47632500 0.24215900 1.0 Ti Ti38 1 0.85454700 0.77725600 0.47471300 1.0 Ti Ti39 1 0.18647100 0.54008900 0.28211700 1.0 Ti Ti40 1 0.60458200 0.31587900 0.62469700 1.0 Ti Ti41 1 0.77113100 0.97067100 0.06671800 1.0 Ti Ti42 1 0.62294100 0.57007500 0.49529900 1.0 Ti Ti43 1 0.93354800 0.21815900 0.03328400 1.0 Ti Ti44 1 0.38931300 0.01499100 0.78697900 1.0 Ti Ti45 1 0.85884900 0.98645300 0.31256500 1.0 Ti Ti46 1 0.82068900 0.22787800 0.78495300 1.0 Ti Ti47 1 0.58168600 0.53297400 0.80342400 1.0 Ti Ti48 1 0.30797000 0.23968000 0.66173300 1.0 Ti Ti49 1 0.91053800 0.24983400 0.29562100 1.0 O O50 1 0.27537000 0.67959800 0.34246600 1.0 O O51 1 0.97836000 0.20417700 0.45684900 1.0 O O52 1 0.54962900 0.51118100 0.34441000 1.0 O O53 1 0.63129000 0.34167700 0.18930100 1.0 O O54 1 0.17995000 0.18125200 0.55273400 1.0 O O55 1 0.46638700 0.27115000 0.52989700 1.0 O O56 1 0.21904500 0.16929100 0.28819600 1.0 O O57 1 0.98001500 0.91759100 0.43335900 1.0 O O58 1 0.31860300 0.39806700 0.32185400 1.0 O O59 1 0.81304800 0.12274400 0.94254700 1.0 O O60 1 0.48415300 0.81202900 0.03182500 1.0 O O61 1 0.77938900 0.88511100 0.87920900 1.0 O O62 1 0.04916100 0.39601700 0.29679400 1.0 O O63 1 0.42303400 0.57505900 0.56182500 1.0 O O64 1 0.79103500 0.38419000 0.39344200 1.0 O O65 1 0.28501800 0.00615200 0.96788700 1.0 O O66 1 0.91593700 0.61982800 0.58640900 1.0 O O67 1 0.74996700 0.17741900 0.63832400 1.0 O O68 1 0.57711900 0.95628000 0.72042000 1.0 O O69 1 0.59787800 0.97772400 0.15440600 1.0 O O70 1 0.00500200 0.89055800 0.68325900 1.0 O O71 1 0.35955900 0.04565500 0.61111000 1.0 O O72 1 0.19343500 0.32654200 0.80316900 1.0 O O73 1 0.23787900 0.63740900 0.87929100 1.0 O O74 1 0.47831300 0.37454800 0.75405000 1.0 O O75 1 0.77442300 0.63701000 0.38499000 1.0 O O76 1 0.99617200 0.12532900 0.72902900 1.0 O O77 1 0.99663200 0.66449100 0.07878200 1.0 O O78 1 0.33679400 0.34902500 0.98862400 1.0 O O79 1 0.45928000 0.14163200 0.88511100 1.0 O O80 1 0.54418100 0.74750500 0.44334400 1.0 O O81 1 0.97288300 0.63035200 0.81529000 1.0 O O82 1 0.02887000 0.04324900 0.01488400 1.0 O O83 1 0.22423100 0.40755300 0.56984000 1.0 O O84 1 0.72357100 0.64674300 0.85780400 1.0 O O85 1 0.68935200 0.35949800 0.84998000 1.0 O O86 1 0.66998300 0.07214600 0.38288400 1.0 O O87 1 0.26729300 0.86409900 0.76250000 1.0 O O88 1 0.20105300 0.81408300 0.12171300 1.0 O O89 1 0.19801700 0.69263800 0.61671100 1.0 O O90 1 0.51215200 0.49975500 0.99294000 1.0 O O91 1 0.69650300 0.48042000 0.63719600 1.0 O O92 1 0.94068500 0.34949900 0.85627400 1.0 O O93 1 0.50089500 0.19680000 0.09544200 1.0 O O94 1 0.82083000 0.12691000 0.18419300 1.0 O O95 1 0.48493200 0.72200600 0.79619400 1.0 O O96 1 0.01647400 0.66752100 0.33801900 1.0 O O97 1 0.75110000 0.63123600 0.12422300 1.0 O O98 1 0.22762600 0.92312700 0.44673900 1.0 O O99 1 0.87813600 0.36843600 0.13897600 1.0