# generated using pymatgen data_Nd11Ti16O48 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47412016 _cell_length_b 5.47412063 _cell_length_c 64.09862744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.58749957 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd11Ti16O48 _chemical_formula_sum 'Nd22 Ti32 O96' _cell_volume 1920.67811638 _cell_formula_units_Z 2 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 Nd Nd0 1 0.25119087 0.74880813 0.06827216 1.0 Nd Nd1 1 0.25119087 0.74880813 0.55672784 1.0 Nd Nd2 1 0.24987001 0.75012999 0.81250000 1.0 Nd Nd3 1 0.24986097 0.75013903 0.00242576 1.0 Nd Nd4 1 0.25934346 0.74065654 0.13161301 1.0 Nd Nd5 1 0.25196416 0.74803584 0.25203606 1.0 Nd Nd6 1 0.25196416 0.74803584 0.37296394 1.0 Nd Nd7 1 0.24986097 0.75013903 0.62257424 1.0 Nd Nd8 1 0.25934346 0.74065654 0.49338699 1.0 Nd Nd9 1 0.25186988 0.74813012 0.74656962 1.0 Nd Nd10 1 0.25186988 0.74813012 0.87843038 1.0 Nd Nd11 1 0.74890397 0.25109603 0.00180592 1.0 Nd Nd12 1 0.74593709 0.25406291 0.13199943 1.0 Nd Nd13 1 0.74757512 0.25242488 0.37299821 1.0 Nd Nd14 1 0.74593709 0.25406291 0.49300057 1.0 Nd Nd15 1 0.74757512 0.25242488 0.25200179 1.0 Nd Nd16 1 0.74890397 0.25109603 0.62319408 1.0 Nd Nd17 1 0.74601705 0.25398295 0.74731674 1.0 Nd Nd18 1 0.74601705 0.25398295 0.87768326 1.0 Nd Nd19 1 0.74447343 0.25552657 0.81250000 1.0 Nd Nd20 1 0.74842021 0.25157979 0.68379594 1.0 Nd Nd21 1 0.74842021 0.25157979 0.94120406 1.0 Ti Ti22 1 0.24532006 0.25163329 0.03411814 1.0 Ti Ti23 1 0.24932236 0.24495401 0.16314025 1.0 Ti Ti24 1 0.25038966 0.25036130 0.28441605 1.0 Ti Ti25 1 0.25397860 0.25354626 0.09567458 1.0 Ti Ti26 1 0.25158971 0.25570299 0.40452012 1.0 Ti Ti27 1 0.25158971 0.25570299 0.22047988 1.0 Ti Ti28 1 0.25397860 0.25354626 0.52932542 1.0 Ti Ti29 1 0.25038966 0.25036130 0.34058395 1.0 Ti Ti30 1 0.25433495 0.25429248 0.65563937 1.0 Ti Ti31 1 0.24932236 0.24495401 0.46185975 1.0 Ti Ti32 1 0.24877917 0.24757390 0.78088344 1.0 Ti Ti33 1 0.24532006 0.25163329 0.59088186 1.0 Ti Ti34 1 0.25116604 0.24580682 0.90923625 1.0 Ti Ti35 1 0.25116604 0.24580682 0.71576375 1.0 Ti Ti36 1 0.24877917 0.24757390 0.84411656 1.0 Ti Ti37 1 0.25433495 0.25429248 0.96936063 1.0 Ti Ti38 1 0.74836671 0.75467994 0.03411814 1.0 Ti Ti39 1 0.75504599 0.75067764 0.16314025 1.0 Ti Ti40 1 0.74963870 0.74961034 0.28441605 1.0 Ti Ti41 1 0.74429701 0.74841029 0.40452012 1.0 Ti Ti42 1 0.74645374 0.74602140 0.09567458 1.0 Ti Ti43 1 0.74645374 0.74602140 0.52932542 1.0 Ti Ti44 1 0.74570752 0.74566505 0.65563937 1.0 Ti Ti45 1 0.75242610 0.75122083 0.78088344 1.0 Ti Ti46 1 0.74429701 0.74841029 0.22047988 1.0 Ti Ti47 1 0.74963870 0.74961034 0.34058395 1.0 Ti Ti48 1 0.75504599 0.75067764 0.46185975 1.0 Ti Ti49 1 0.75419318 0.74883296 0.90923625 1.0 Ti Ti50 1 0.74836671 0.75467994 0.59088186 1.0 Ti Ti51 1 0.75419318 0.74883296 0.71576375 1.0 Ti Ti52 1 0.75242610 0.75122083 0.84411656 1.0 Ti Ti53 1 0.74570752 0.74566505 0.96936063 1.0 O O54 1 0.99262643 0.00737357 0.52582940 1.0 O O55 1 0.00842525 0.99157475 0.64901740 1.0 O O56 1 0.98684584 0.50219801 0.02637047 1.0 O O57 1 0.00232007 0.49708567 0.15340202 1.0 O O58 1 0.00036148 0.49983521 0.27758946 1.0 O O59 1 0.00092642 0.49958292 0.40156984 1.0 O O60 1 0.02868185 0.52531466 0.53209658 1.0 O O61 1 0.97069245 0.47324725 0.65616881 1.0 O O62 1 0.98767286 0.48610640 0.78274357 1.0 O O63 1 0.00934575 0.50304343 0.90248678 1.0 O O64 1 0.99983752 0.00016248 0.02348263 1.0 O O65 1 0.00298305 0.99701695 0.15093336 1.0 O O66 1 0.00005380 0.99994620 0.27471706 1.0 O O67 1 0.00005380 0.99994620 0.35028294 1.0 O O68 1 0.00043821 0.99956179 0.39780254 1.0 O O69 1 0.00298305 0.99701695 0.47406664 1.0 O O70 1 0.99983752 0.00016248 0.60151737 1.0 O O71 1 0.99323906 0.00676094 0.72532322 1.0 O O72 1 0.01386778 0.98613222 0.77325152 1.0 O O73 1 0.01386778 0.98613222 0.85174848 1.0 O O74 1 0.99323906 0.00676094 0.89967678 1.0 O O75 1 0.21107507 0.19810757 0.06074749 1.0 O O76 1 0.21363295 0.21072329 0.18903354 1.0 O O77 1 0.21552062 0.21521048 0.31250000 1.0 O O78 1 0.21363295 0.21072329 0.43596646 1.0 O O79 1 0.21107507 0.19810757 0.56425251 1.0 O O80 1 0.19313478 0.21378346 0.68799401 1.0 O O81 1 0.19134093 0.18850588 0.81250000 1.0 O O82 1 0.19313478 0.21378346 0.93700599 1.0 O O83 1 0.30051620 0.31171298 0.99798872 1.0 O O84 1 0.30357751 0.29418078 0.12305122 1.0 O O85 1 0.29924421 0.29806560 0.37478378 1.0 O O86 1 0.29924421 0.29806560 0.25021622 1.0 O O87 1 0.30051620 0.31171298 0.62701128 1.0 O O88 1 0.30357751 0.29418078 0.50194878 1.0 O O89 1 0.30770182 0.30786181 0.75104116 1.0 O O90 1 0.30770182 0.30786181 0.87395884 1.0 O O91 1 0.49780199 0.01315416 0.02637047 1.0 O O92 1 0.50041708 0.99907358 0.22343016 1.0 O O93 1 0.50041708 0.99907358 0.40156984 1.0 O O94 1 0.47468534 0.97131815 0.53209658 1.0 O O95 1 0.50291433 0.99767993 0.47159798 1.0 O O96 1 0.49780199 0.01315416 0.59862953 1.0 O O97 1 0.49695657 0.99065425 0.72251322 1.0 O O98 1 0.51389360 0.01232714 0.84225643 1.0 O O99 1 0.46496684 0.53503316 0.03454645 1.0 O O100 1 0.50178515 0.49821485 0.15715482 1.0 O O101 1 0.50090840 0.49909160 0.21642551 1.0 O O102 1 0.50027695 0.49972305 0.28334802 1.0 O O103 1 0.50027695 0.49972305 0.34165198 1.0 O O104 1 0.50090840 0.49909160 0.40857449 1.0 O O105 1 0.50765557 0.49234443 0.08681943 1.0 O O106 1 0.50765557 0.49234443 0.53818057 1.0 O O107 1 0.50178515 0.49821485 0.46784518 1.0 O O108 1 0.46496684 0.53503316 0.59045355 1.0 O O109 1 0.49407067 0.50592933 0.66282598 1.0 O O110 1 0.53177693 0.46822307 0.71393173 1.0 O O111 1 0.49136958 0.50863042 0.83567906 1.0 O O112 1 0.53177693 0.46822307 0.91106827 1.0 O O113 1 0.49136958 0.50863042 0.78932094 1.0 O O114 1 0.49407067 0.50592933 0.96217402 1.0 O O115 1 0.47468534 0.97131815 0.09290342 1.0 O O116 1 0.50291433 0.99767993 0.15340202 1.0 O O117 1 0.50016479 0.99963852 0.34741054 1.0 O O118 1 0.50016479 0.99963852 0.27758946 1.0 O O119 1 0.52675275 0.02930755 0.65616881 1.0 O O120 1 0.49695657 0.99065425 0.90248678 1.0 O O121 1 0.51389360 0.01232714 0.78274357 1.0 O O122 1 0.52675275 0.02930755 0.96883119 1.0 O O123 1 0.68828702 0.69948380 0.99798872 1.0 O O124 1 0.70581922 0.69642249 0.12305122 1.0 O O125 1 0.70193440 0.70075579 0.25021622 1.0 O O126 1 0.70193440 0.70075579 0.37478378 1.0 O O127 1 0.70581922 0.69642249 0.50194878 1.0 O O128 1 0.68828702 0.69948380 0.62701128 1.0 O O129 1 0.69213819 0.69229818 0.75104116 1.0 O O130 1 0.69213819 0.69229818 0.87395884 1.0 O O131 1 0.80189243 0.78892493 0.06074749 1.0 O O132 1 0.78927671 0.78636705 0.18903354 1.0 O O133 1 0.78478952 0.78447938 0.31250000 1.0 O O134 1 0.78927671 0.78636705 0.43596646 1.0 O O135 1 0.80189243 0.78892493 0.56425251 1.0 O O136 1 0.78621654 0.80686522 0.68799401 1.0 O O137 1 0.81149412 0.80865907 0.81250000 1.0 O O138 1 0.78621654 0.80686522 0.93700599 1.0 O O139 1 0.99262643 0.00737357 0.09917060 1.0 O O140 1 0.00043821 0.99956179 0.22719746 1.0 O O141 1 0.00842525 0.99157475 0.97598260 1.0 O O142 1 0.02868185 0.52531466 0.09290342 1.0 O O143 1 0.00092642 0.49958292 0.22343016 1.0 O O144 1 0.00036148 0.49983521 0.34741054 1.0 O O145 1 0.00232007 0.49708567 0.47159798 1.0 O O146 1 0.98684584 0.50219801 0.59862953 1.0 O O147 1 0.00934575 0.50304343 0.72251322 1.0 O O148 1 0.98767286 0.48610640 0.84225643 1.0 O O149 1 0.97069245 0.47324725 0.96883119 1.0