# generated using pymatgen data_Ti3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79992387 _cell_length_b 10.80829374 _cell_length_c 11.18353431 _cell_angle_alpha 90.55199653 _cell_angle_beta 83.06437708 _cell_angle_gamma 91.43446468 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3O5 _chemical_formula_sum 'Ti39 O65' _cell_volume 1295.45249916 _cell_formula_units_Z 13 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 0.69595100 0.74127400 0.57759900 1.0 Ti Ti1 1 0.25170700 0.64332100 0.72136400 1.0 Ti Ti2 1 0.44282300 0.85617400 0.64593200 1.0 Ti Ti3 1 0.53806700 0.06249000 0.95938900 1.0 Ti Ti4 1 0.32235100 0.40065400 0.29881200 1.0 Ti Ti5 1 0.99303500 0.56605700 0.10398100 1.0 Ti Ti6 1 0.49820500 0.35220500 0.99956400 1.0 Ti Ti7 1 0.78743100 0.26599900 0.02595600 1.0 Ti Ti8 1 0.64035800 0.94773400 0.44393700 1.0 Ti Ti9 1 0.01151000 0.28660500 0.85397800 1.0 Ti Ti10 1 0.73409400 0.45963700 0.55891500 1.0 Ti Ti11 1 0.96411200 0.23644700 0.52203000 1.0 Ti Ti12 1 0.31040600 0.78346200 0.92615800 1.0 Ti Ti13 1 0.83339600 0.99592800 0.99146600 1.0 Ti Ti14 1 0.96377800 0.70971400 0.61855000 1.0 Ti Ti15 1 0.08130500 0.64846300 0.30822500 1.0 Ti Ti16 1 0.38239400 0.06782500 0.53316200 1.0 Ti Ti17 1 0.51530200 0.52836800 0.74242000 1.0 Ti Ti18 1 0.69964300 0.61318000 0.97966100 1.0 Ti Ti19 1 0.07703500 0.85244500 0.16218500 1.0 Ti Ti20 1 0.77715300 0.94007000 0.73434300 1.0 Ti Ti21 1 0.34274000 0.88951600 0.35522000 1.0 Ti Ti22 1 0.08472100 0.05604700 0.98866700 1.0 Ti Ti23 1 0.31763900 0.14223800 0.18326000 1.0 Ti Ti24 1 0.77556500 0.26880800 0.34862300 1.0 Ti Ti25 1 0.76905200 0.76464000 0.27923500 1.0 Ti Ti26 1 0.23870600 0.43389500 0.86674200 1.0 Ti Ti27 1 0.96689600 0.52051000 0.85468000 1.0 Ti Ti28 1 0.08434600 0.86101100 0.80380100 1.0 Ti Ti29 1 0.61309400 0.08650800 0.25153200 1.0 Ti Ti30 1 0.51770900 0.34238000 0.49672100 1.0 Ti Ti31 1 0.21619500 0.40548200 0.59642100 1.0 Ti Ti32 1 0.33817600 0.65775000 0.21644100 1.0 Ti Ti33 1 0.62515700 0.45618500 0.24005500 1.0 Ti Ti34 1 0.08460300 0.06950100 0.65695700 1.0 Ti Ti35 1 0.50816200 0.84166100 0.08282100 1.0 Ti Ti36 1 0.96921600 0.91304900 0.48138900 1.0 Ti Ti37 1 0.09415700 0.11946500 0.31311300 1.0 Ti Ti38 1 0.29924000 0.14942900 0.79140200 1.0 O O39 1 0.79472900 0.82825500 0.44149100 1.0 O O40 1 0.13199500 0.66574700 0.12565100 1.0 O O41 1 0.93006300 0.15494000 0.97145500 1.0 O O42 1 0.61195100 0.59060900 0.58830500 1.0 O O43 1 0.50827600 0.18378600 0.53468800 1.0 O O44 1 0.67171100 0.42779000 0.40656900 1.0 O O45 1 0.24436600 0.61456100 0.89185300 1.0 O O46 1 0.14733900 0.03458100 0.81617200 1.0 O O47 1 0.62514000 0.24300100 0.96636100 1.0 O O48 1 0.02961000 0.73849000 0.45187500 1.0 O O49 1 0.43254600 0.68206200 0.72174100 1.0 O O50 1 0.97743100 0.20157000 0.70751500 1.0 O O51 1 0.17925700 0.24791500 0.89910600 1.0 O O52 1 0.98203600 0.51187100 0.25537700 1.0 O O53 1 0.66175500 0.77611700 0.02925400 1.0 O O54 1 0.06434500 0.45423500 0.97918000 1.0 O O55 1 0.78407400 0.34898900 0.17112700 1.0 O O56 1 0.26483300 0.82252800 0.75846700 1.0 O O57 1 0.21763900 0.79439100 0.27628900 1.0 O O58 1 0.07258400 0.36135200 0.52160900 1.0 O O59 1 0.72262800 0.10459000 0.38539400 1.0 O O60 1 0.06550000 0.08476500 0.48543800 1.0 O O61 1 0.62468000 0.89476400 0.66520600 1.0 O O62 1 0.22030800 0.53732500 0.31008700 1.0 O O63 1 0.57545500 0.38440300 0.65221000 1.0 O O64 1 0.45583300 0.52563300 0.25066500 1.0 O O65 1 0.87356900 0.61289600 0.99369000 1.0 O O66 1 0.39015700 0.70444100 0.05378600 1.0 O O67 1 0.44899800 0.90519700 0.93059200 1.0 O O68 1 0.80065200 0.29968100 0.53090100 1.0 O O69 1 0.04861800 0.67258600 0.76422900 1.0 O O70 1 0.47446000 0.03760300 0.13555600 1.0 O O71 1 0.39299100 0.30913400 0.13721600 1.0 O O72 1 0.85185300 0.37838800 0.89384100 1.0 O O73 1 0.40832700 0.15964900 0.91613100 1.0 O O74 1 0.69616200 0.01879800 0.87434800 1.0 O O75 1 0.72200000 0.09411600 0.10206900 1.0 O O76 1 0.85580100 0.01362300 0.59907800 1.0 O O77 1 0.70089900 0.61289000 0.24901300 1.0 O O78 1 0.85370400 0.58363700 0.56934600 1.0 O O79 1 0.32599900 0.88502300 0.52209000 1.0 O O80 1 0.60810300 0.47620100 0.05653700 1.0 O O81 1 0.05613400 0.88348200 0.63273400 1.0 O O82 1 0.02171500 0.95031500 0.30880400 1.0 O O83 1 0.40097600 0.02200000 0.69867600 1.0 O O84 1 0.94735800 0.22335600 0.33598100 1.0 O O85 1 0.10444300 0.41762300 0.75154200 1.0 O O86 1 0.90863800 0.92010900 0.84355100 1.0 O O87 1 0.68003900 0.90507900 0.26003200 1.0 O O88 1 0.93484300 0.74044800 0.21753500 1.0 O O89 1 0.41858100 0.42754500 0.88121300 1.0 O O90 1 0.80880000 0.76833400 0.70451300 1.0 O O91 1 0.95452300 0.93833400 0.08091800 1.0 O O92 1 0.24012200 0.16602500 0.62242700 1.0 O O93 1 0.48973000 0.00617400 0.38004200 1.0 O O94 1 0.16615600 0.87020800 0.98432400 1.0 O O95 1 0.21199500 0.26342800 0.28674400 1.0 O O96 1 0.16804700 0.07838100 0.13068000 1.0 O O97 1 0.55275100 0.79415100 0.49558200 1.0 O O98 1 0.22365900 0.57169000 0.57516800 1.0 O O99 1 0.63659200 0.58291400 0.83667200 1.0 O O100 1 0.27640400 0.04871900 0.33352600 1.0 O O101 1 0.58487100 0.25798600 0.29061200 1.0 O O102 1 0.35362100 0.37484000 0.46209500 1.0 O O103 1 0.45553000 0.79228000 0.25235800 1.0