# generated using pymatgen data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.90456123 _cell_length_b 12.43710609 _cell_length_c 11.91040035 _cell_angle_alpha 86.36424067 _cell_angle_beta 90.81893265 _cell_angle_gamma 88.06525782 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti100 _cell_volume 1758.64232859 _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 0.08660800 0.12624087 0.66065761 1.0 Ti Ti1 1 0.69433209 0.81697969 0.05486081 1.0 Ti Ti2 1 0.34588238 0.64060621 0.15447162 1.0 Ti Ti3 1 0.38801102 0.47671079 0.32492635 1.0 Ti Ti4 1 0.50955205 0.15511145 0.57521842 1.0 Ti Ti5 1 0.55845198 0.71013086 0.21787023 1.0 Ti Ti6 1 0.45555509 0.55841722 0.68602303 1.0 Ti Ti7 1 0.16535494 0.51740753 0.80930117 1.0 Ti Ti8 1 0.92326545 0.70715796 0.96544127 1.0 Ti Ti9 1 0.80298240 0.79214202 0.27198416 1.0 Ti Ti10 1 0.04085703 0.11639525 0.29192982 1.0 Ti Ti11 1 0.87292382 0.73619664 0.58254031 1.0 Ti Ti12 1 0.14793531 0.78451570 0.53235231 1.0 Ti Ti13 1 0.51913931 0.31759219 0.72797528 1.0 Ti Ti14 1 0.24388114 0.61265902 0.61620873 1.0 Ti Ti15 1 0.56816958 0.32276807 0.30097355 1.0 Ti Ti16 1 0.80282506 0.02726158 0.26467326 1.0 Ti Ti17 1 0.32602927 0.17653422 0.98488948 1.0 Ti Ti18 1 0.28808195 0.76959202 0.81425422 1.0 Ti Ti19 1 0.75161205 0.31932276 0.47750901 1.0 Ti Ti20 1 0.89373545 0.11667091 0.08858908 1.0 Ti Ti21 1 0.67863342 0.64460012 0.95475030 1.0 Ti Ti22 1 0.42738651 0.95057184 0.73361419 1.0 Ti Ti23 1 0.26130204 0.12616114 0.24026646 1.0 Ti Ti24 1 0.10715922 0.02768867 0.08914869 1.0 Ti Ti25 1 0.56300743 0.42150675 0.52341748 1.0 Ti Ti26 1 0.69341587 0.22117913 0.14449889 1.0 Ti Ti27 1 0.79769668 0.91760362 0.46717767 1.0 Ti Ti28 1 0.54298231 0.50336635 0.10588042 1.0 Ti Ti29 1 0.35026607 0.41781469 0.56819195 1.0 Ti Ti30 1 0.16847639 0.66166850 0.98525837 1.0 Ti Ti31 1 0.91170506 0.96908965 0.67903612 1.0 Ti Ti32 1 0.77407562 0.44291865 0.95187982 1.0 Ti Ti33 1 0.12593647 0.25578410 0.10432603 1.0 Ti Ti34 1 0.39376594 0.57764984 0.91622454 1.0 Ti Ti35 1 0.16419444 0.31540149 0.31483434 1.0 Ti Ti36 1 0.37609422 0.26604218 0.40776479 1.0 Ti Ti37 1 0.67757063 0.70644142 0.42655331 1.0 Ti Ti38 1 0.45707609 0.62960598 0.46585591 1.0 Ti Ti39 1 0.49441588 0.13453251 0.13622664 1.0 Ti Ti40 1 0.75570398 0.41400732 0.17814927 1.0 Ti Ti41 1 0.20373822 0.93106751 0.35089723 1.0 Ti Ti42 1 0.59128532 0.92890030 0.23082559 1.0 Ti Ti43 1 0.79157062 0.61320811 0.15639083 1.0 Ti Ti44 1 0.47165374 0.97601550 0.96945877 1.0 Ti Ti45 1 0.45234130 0.76180910 0.01237888 1.0 Ti Ti46 1 0.88258420 0.12094071 0.49184785 1.0 Ti Ti47 1 0.36471293 0.93915035 0.14006293 1.0 Ti Ti48 1 0.53572423 0.13126568 0.83372683 1.0 Ti Ti49 1 0.62828238 0.52770918 0.32376030 1.0 Ti Ti50 1 0.84470892 0.59426058 0.77522854 1.0 Ti Ti51 1 0.90498611 0.21543310 0.71166780 1.0 Ti Ti52 1 0.31149598 0.16705340 0.71677246 1.0 Ti Ti53 1 0.05462466 0.88892749 0.89216452 1.0 Ti Ti54 1 0.68865031 0.04203008 0.03888968 1.0 Ti Ti55 1 0.84547186 0.01958443 0.88013573 1.0 Ti Ti56 1 0.86256450 0.25401789 0.29626777 1.0 Ti Ti57 1 0.15151902 0.48761985 0.43668227 1.0 Ti Ti58 1 0.73889959 0.36921681 0.71502463 1.0 Ti Ti59 1 0.56234994 0.90490687 0.46193046 1.0 Ti Ti60 1 0.33655789 0.00693548 0.52945239 1.0 Ti Ti61 1 0.51911731 0.74662149 0.80344398 1.0 Ti Ti62 1 0.01050610 0.54728533 0.60182918 1.0 Ti Ti63 1 0.81137790 0.80132630 0.80508553 1.0 Ti Ti64 1 0.18905630 0.92960726 0.68618089 1.0 Ti Ti65 1 0.93710895 0.29625926 0.98821927 1.0 Ti Ti66 1 0.15297946 0.34135813 0.63163869 1.0 Ti Ti67 1 0.16735845 0.82731119 0.13050224 1.0 Ti Ti68 1 0.40124327 0.83058190 0.34179197 1.0 Ti Ti69 1 0.37079079 0.32060202 0.16515841 1.0 Ti Ti70 1 0.60218028 0.51427427 0.82174057 1.0 Ti Ti71 1 0.24812362 0.98674643 0.90277100 1.0 Ti Ti72 1 0.77146653 0.53615906 0.56406111 1.0 Ti Ti73 1 0.71895502 0.14720141 0.66498220 1.0 Ti Ti74 1 0.23396034 0.44088423 0.01713388 1.0 Ti Ti75 1 0.65055971 0.70949296 0.64794898 1.0 Ti Ti76 1 0.23108381 0.68917228 0.35163014 1.0 Ti Ti77 1 0.00398035 0.50703947 0.98749537 1.0 Ti Ti78 1 0.91124568 0.89394587 0.08600582 1.0 Ti Ti79 1 0.38852038 0.79180963 0.58594427 1.0 Ti Ti80 1 0.05007696 0.71234276 0.75861088 1.0 Ti Ti81 1 0.00187538 0.88400556 0.29034656 1.0 Ti Ti82 1 0.64074922 0.93027497 0.85301795 1.0 Ti Ti83 1 0.03894080 0.97008978 0.49529127 1.0 Ti Ti84 1 0.86252226 0.50749169 0.36224444 1.0 Ti Ti85 1 0.15409329 0.29073938 0.85930810 1.0 Ti Ti86 1 0.34940002 0.37415188 0.82586130 1.0 Ti Ti87 1 0.01252949 0.67635122 0.17482955 1.0 Ti Ti88 1 -0.00003596 0.67503062 0.40028066 1.0 Ti Ti89 1 0.97836442 0.32928903 0.49479928 1.0 Ti Ti90 1 0.74258404 0.22624297 0.89687091 1.0 Ti Ti91 1 0.65853066 0.94462524 0.64321578 1.0 Ti Ti92 1 0.53798145 0.31813381 0.97691210 1.0 Ti Ti93 1 0.04494170 0.11233269 0.88245758 1.0 Ti Ti94 1 0.17613331 0.52002734 0.21239448 1.0 Ti Ti95 1 0.98272464 0.41768039 0.19569554 1.0 Ti Ti96 1 0.18282591 0.16774430 0.47803320 1.0 Ti Ti97 1 0.65934015 0.12494896 0.40835824 1.0 Ti Ti98 1 0.44589263 0.06363495 0.34562658 1.0 Ti Ti99 1 0.96212407 0.40261769 0.78067871 1.0