# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.84243552 _cell_length_b 12.36697055 _cell_length_c 11.97945926 _cell_angle_alpha 90.74867631 _cell_angle_beta 89.12357072 _cell_angle_gamma 89.41088682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti100 _cell_volume 1754.00090911 _cell_formula_units_Z 100 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 0.96869238 0.91855746 0.83426389 1.0 Ti Ti1 1 0.63753599 0.86279900 0.23609652 1.0 Ti Ti2 1 0.41707432 0.56198895 0.42932303 1.0 Ti Ti3 1 0.12508420 0.29118050 0.38842529 1.0 Ti Ti4 1 0.54510140 0.36872097 0.51505597 1.0 Ti Ti5 1 0.47596655 0.71448818 0.25404050 1.0 Ti Ti6 1 0.13026606 0.75343472 0.84902818 1.0 Ti Ti7 1 0.14465865 0.55575552 0.73509720 1.0 Ti Ti8 1 0.26562543 0.37340306 0.84822865 1.0 Ti Ti9 1 0.00863813 0.91921753 0.22823144 1.0 Ti Ti10 1 0.12685374 0.83641098 0.06690973 1.0 Ti Ti11 1 0.84056066 0.53308280 0.30831802 1.0 Ti Ti12 1 0.91024793 0.85202492 0.52155187 1.0 Ti Ti13 1 0.63788646 0.56636343 0.40577978 1.0 Ti Ti14 1 0.11363658 0.95742225 0.42636458 1.0 Ti Ti15 1 0.72910600 0.18737047 0.44941980 1.0 Ti Ti16 1 0.06221744 0.12989918 0.25360971 1.0 Ti Ti17 1 0.41978496 0.36833057 0.02051510 1.0 Ti Ti18 1 0.56936119 0.44764061 0.83985891 1.0 Ti Ti19 1 0.93514637 0.09600543 0.44708722 1.0 Ti Ti20 1 0.71096025 0.35523465 0.26531416 1.0 Ti Ti21 1 0.73068214 0.62761865 0.89805704 1.0 Ti Ti22 1 0.63041096 0.04059608 0.75786552 1.0 Ti Ti23 1 0.15807032 0.20355655 0.99014203 1.0 Ti Ti24 1 0.99573002 0.04574161 0.03520950 1.0 Ti Ti25 1 0.71577395 0.75613297 0.64609732 1.0 Ti Ti26 1 0.61661921 0.08799368 0.27110233 1.0 Ti Ti27 1 0.48269171 0.95200289 0.38068625 1.0 Ti Ti28 1 0.47036716 0.28702089 0.72607205 1.0 Ti Ti29 1 0.33028648 0.67479341 0.64245687 1.0 Ti Ti30 1 0.18256468 0.57852790 0.96796175 1.0 Ti Ti31 1 0.88309917 0.63827917 0.51194296 1.0 Ti Ti32 1 0.66764490 0.45127424 0.04321300 1.0 Ti Ti33 1 0.60808576 0.25009179 0.11221242 1.0 Ti Ti34 1 0.36370735 0.46468605 0.63316187 1.0 Ti Ti35 1 0.06297909 0.39517373 0.99181809 1.0 Ti Ti36 1 0.48628617 0.47245516 0.22139799 1.0 Ti Ti37 1 0.50564400 0.74811831 0.48839640 1.0 Ti Ti38 1 0.51133977 0.88604039 0.65246556 1.0 Ti Ti39 1 0.31287301 0.98732947 0.53858484 1.0 Ti Ti40 1 0.67424145 0.62529770 0.18014894 1.0 Ti Ti41 1 0.13026732 0.14466944 0.55164382 1.0 Ti Ti42 1 0.82702346 0.13463434 0.21224833 1.0 Ti Ti43 1 0.72137940 0.76588262 0.41655312 1.0 Ti Ti44 1 0.46297401 0.93741176 0.90199217 1.0 Ti Ti45 1 0.61185302 0.78857271 0.02797242 1.0 Ti Ti46 1 0.85716164 0.02427288 0.65879438 1.0 Ti Ti47 1 0.43166846 0.90276332 0.12745172 1.0 Ti Ti48 1 0.38027515 0.16369312 0.92609650 1.0 Ti Ti49 1 0.56974604 0.56737536 0.63045720 1.0 Ti Ti50 1 0.91907432 0.71015581 0.74439168 1.0 Ti Ti51 1 0.79922968 0.10004563 0.89001399 1.0 Ti Ti52 1 0.30661449 0.39670778 0.37866044 1.0 Ti Ti53 1 0.21055525 0.98681300 0.90065198 1.0 Ti Ti54 1 0.62977877 0.02721646 0.03346599 1.0 Ti Ti55 1 0.86562464 0.73875095 0.23258040 1.0 Ti Ti56 1 0.03151692 0.34214055 0.19102346 1.0 Ti Ti57 1 0.90596618 0.30494464 0.36842837 1.0 Ti Ti58 1 0.60793378 0.22366493 0.89429010 1.0 Ti Ti59 1 0.26752087 0.87901517 0.27645952 1.0 Ti Ti60 1 0.10682258 0.96300552 0.66356857 1.0 Ti Ti61 1 0.53171988 0.72343408 0.80980774 1.0 Ti Ti62 1 0.98395049 0.47547363 0.57513268 1.0 Ti Ti63 1 0.73264101 0.86383777 0.85816828 1.0 Ti Ti64 1 0.27753294 0.77647517 0.45671189 1.0 Ti Ti65 1 0.85658131 0.26638963 0.05500057 1.0 Ti Ti66 1 0.16972052 0.36264557 0.60394390 1.0 Ti Ti67 1 0.32743361 0.75882723 0.98761101 1.0 Ti Ti68 1 0.30836339 0.10857617 0.34045915 1.0 Ti Ti69 1 0.27500297 0.26367786 0.18665679 1.0 Ti Ti70 1 0.95058321 0.54786231 0.88125327 1.0 Ti Ti71 1 0.36718560 0.57363476 0.84118855 1.0 Ti Ti72 1 0.76780190 0.41390209 0.50357061 1.0 Ti Ti73 1 0.40467641 0.06995892 0.72198466 1.0 Ti Ti74 1 0.47050548 0.59107086 0.03963229 1.0 Ti Ti75 1 0.68276870 0.96754985 0.51910242 1.0 Ti Ti76 1 0.18858070 0.57377571 0.49805090 1.0 Ti Ti77 1 0.81203580 0.35749629 0.87493934 1.0 Ti Ti78 1 0.05935897 0.63564250 0.14614138 1.0 Ti Ti79 1 0.31218339 0.85647106 0.75131267 1.0 Ti Ti80 1 0.09674726 0.74335787 0.60589887 1.0 Ti Ti81 1 0.21962370 0.02998630 0.11900964 1.0 Ti Ti82 1 0.81236843 0.91141222 0.08527527 1.0 Ti Ti83 1 0.81391239 0.95365982 0.33600345 1.0 Ti Ti84 1 0.06278444 0.51144504 0.33633661 1.0 Ti Ti85 1 0.20735518 0.17516005 0.75778630 1.0 Ti Ti86 1 0.34405996 0.23090578 0.54434817 1.0 Ti Ti87 1 0.26615453 0.65347148 0.24742349 1.0 Ti Ti88 1 0.06098399 0.74078598 0.36429763 1.0 Ti Ti89 1 0.02906341 0.35772692 0.77486114 1.0 Ti Ti90 1 0.43398079 0.11679173 0.13978833 1.0 Ti Ti91 1 0.53102514 0.13639269 0.53369277 1.0 Ti Ti92 1 0.79074657 0.49874038 0.70904438 1.0 Ti Ti93 1 0.92328893 0.74783661 0.98254929 1.0 Ti Ti94 1 0.23949287 0.46482451 0.15196029 1.0 Ti Ti95 1 0.88709036 0.50099672 0.09199389 1.0 Ti Ti96 1 0.93111267 0.26465167 0.59692604 1.0 Ti Ti97 1 0.72429811 0.23595830 0.69144251 1.0 Ti Ti98 1 0.48655407 0.26224609 0.32118436 1.0 Ti Ti99 1 0.98509990 0.14242155 0.79904801 1.0