# generated using pymatgen data_Nd5Ti5O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49498900 _cell_length_b 7.78378400 _cell_length_c 31.94629260 _cell_angle_alpha 82.94868224 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5Ti5O17 _chemical_formula_sum 'Nd20 Ti20 O68' _cell_volume 1356.06604077 _cell_formula_units_Z 4 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 0.49529900 0.79068500 0.41675500 1.0 Nd Nd1 1 0.50470100 0.20931500 0.58324500 1.0 Nd Nd2 1 0.99529900 0.20931500 0.08324500 1.0 Nd Nd3 1 0.00470100 0.79068500 0.91675500 1.0 Nd Nd4 1 0.49671200 0.70008000 0.59735200 1.0 Nd Nd5 1 0.50328800 0.29992000 0.40264800 1.0 Nd Nd6 1 0.99671200 0.29992000 0.90264800 1.0 Nd Nd7 1 0.00328800 0.70008000 0.09735200 1.0 Nd Nd8 1 0.49205600 0.74572000 0.00745100 1.0 Nd Nd9 1 0.50794400 0.25428000 0.99254900 1.0 Nd Nd10 1 0.99205600 0.25428000 0.49254900 1.0 Nd Nd11 1 0.00794400 0.74572000 0.50745100 1.0 Nd Nd12 1 0.46683500 0.64266400 0.20289900 1.0 Nd Nd13 1 0.53316500 0.35733600 0.79710100 1.0 Nd Nd14 1 0.96683500 0.35733600 0.29710100 1.0 Nd Nd15 1 0.03316500 0.64266400 0.70289900 1.0 Nd Nd16 1 0.89769900 0.85837300 0.27918100 1.0 Nd Nd17 1 0.10230100 0.14162700 0.72081900 1.0 Nd Nd18 1 0.39769900 0.14162700 0.22081900 1.0 Nd Nd19 1 0.60230100 0.85837300 0.77918100 1.0 Ti Ti20 1 0.48876700 0.95252700 0.09298600 1.0 Ti Ti21 1 0.51123300 0.04747300 0.90701400 1.0 Ti Ti22 1 0.98876700 0.04747300 0.40701400 1.0 Ti Ti23 1 0.01123300 0.95252700 0.59298600 1.0 Ti Ti24 1 0.99043100 0.54534800 0.40611000 1.0 Ti Ti25 1 0.00956900 0.45465200 0.59389000 1.0 Ti Ti26 1 0.49043100 0.45465200 0.09389000 1.0 Ti Ti27 1 0.50956900 0.54534800 0.90611000 1.0 Ti Ti28 1 0.00000000 0.50000000 0.00000000 1.0 Ti Ti29 1 0.50000000 0.50000000 0.50000000 1.0 Ti Ti30 1 0.95787100 0.40521500 0.17843400 1.0 Ti Ti31 1 0.04212900 0.59478500 0.82156600 1.0 Ti Ti32 1 0.45787100 0.59478500 0.32156600 1.0 Ti Ti33 1 0.54212900 0.40521500 0.67843400 1.0 Ti Ti34 1 0.96650800 0.92029200 0.17619100 1.0 Ti Ti35 1 0.03349200 0.07970800 0.82380900 1.0 Ti Ti36 1 0.46650800 0.07970800 0.32380900 1.0 Ti Ti37 1 0.53349200 0.92029200 0.67619100 1.0 Ti Ti38 1 0.00000000 0.00000000 0.00000000 1.0 Ti Ti39 1 0.50000000 0.00000000 0.50000000 1.0 O O40 1 0.21094000 0.97661200 0.46509200 1.0 O O41 1 0.78906000 0.02338800 0.53490800 1.0 O O42 1 0.71094000 0.02338800 0.03490800 1.0 O O43 1 0.28906000 0.97661200 0.96509200 1.0 O O44 1 0.90015200 0.66286100 0.17160200 1.0 O O45 1 0.09984800 0.33713900 0.82839800 1.0 O O46 1 0.40015200 0.33713900 0.32839800 1.0 O O47 1 0.59984800 0.66286100 0.67160200 1.0 O O48 1 0.29452200 0.86981600 0.13785900 1.0 O O49 1 0.70547800 0.13018400 0.86214100 1.0 O O50 1 0.79452200 0.13018400 0.36214100 1.0 O O51 1 0.20547800 0.86981600 0.63785900 1.0 O O52 1 0.92240500 0.75183900 0.99637500 1.0 O O53 1 0.07759500 0.24816100 0.00362500 1.0 O O54 1 0.42240500 0.24816100 0.50362500 1.0 O O55 1 0.57759500 0.75183900 0.49637500 1.0 O O56 1 0.66893000 0.59591800 0.27375500 1.0 O O57 1 0.33107000 0.40408200 0.72624500 1.0 O O58 1 0.16893000 0.40408200 0.22624500 1.0 O O59 1 0.83107000 0.59591800 0.77375500 1.0 O O60 1 0.80054900 0.50612100 0.36096400 1.0 O O61 1 0.19945100 0.49387900 0.63903600 1.0 O O62 1 0.30054900 0.49387900 0.13903600 1.0 O O63 1 0.69945100 0.50612100 0.86096400 1.0 O O64 1 0.93484300 0.79461200 0.40971700 1.0 O O65 1 0.06515700 0.20538800 0.59028300 1.0 O O66 1 0.43484300 0.20538800 0.09028300 1.0 O O67 1 0.56515700 0.79461200 0.90971700 1.0 O O68 1 0.69763800 0.91814900 0.21138100 1.0 O O69 1 0.30236200 0.08185100 0.78861900 1.0 O O70 1 0.19763800 0.08185100 0.28861900 1.0 O O71 1 0.80236200 0.91814900 0.71138100 1.0 O O72 1 0.18546200 0.86907200 0.22087200 1.0 O O73 1 0.81453800 0.13092800 0.77912800 1.0 O O74 1 0.68546200 0.13092800 0.27912800 1.0 O O75 1 0.31453800 0.86907200 0.72087200 1.0 O O76 1 0.56003300 0.83422400 0.33064700 1.0 O O77 1 0.43996700 0.16577600 0.66935300 1.0 O O78 1 0.06003300 0.16577600 0.16935300 1.0 O O79 1 0.93996700 0.83422400 0.83064700 1.0 O O80 1 0.81378800 0.41918500 0.11877600 1.0 O O81 1 0.18621200 0.58081500 0.88122400 1.0 O O82 1 0.31378800 0.58081500 0.38122400 1.0 O O83 1 0.68621200 0.41918500 0.61877600 1.0 O O84 1 0.81024400 0.96273200 0.11923500 1.0 O O85 1 0.18975600 0.03726800 0.88076500 1.0 O O86 1 0.31024400 0.03726800 0.38076500 1.0 O O87 1 0.68975600 0.96273200 0.61923500 1.0 O O88 1 0.71248800 0.48802700 0.44809800 1.0 O O89 1 0.28751200 0.51197300 0.55190200 1.0 O O90 1 0.21248800 0.51197300 0.05190200 1.0 O O91 1 0.78751200 0.48802700 0.94809800 1.0 O O92 1 0.71131700 0.44225400 0.03470900 1.0 O O93 1 0.28868300 0.55774600 0.96529100 1.0 O O94 1 0.21131700 0.55774600 0.46529100 1.0 O O95 1 0.78868300 0.44225400 0.53470900 1.0 O O96 1 0.21271800 0.93604600 0.05147400 1.0 O O97 1 0.78728200 0.06395400 0.94852600 1.0 O O98 1 0.71271800 0.06395400 0.44852600 1.0 O O99 1 0.28728200 0.93604600 0.55147400 1.0 O O100 1 0.67455200 0.36800600 0.20462300 1.0 O O101 1 0.32544800 0.63199400 0.79537700 1.0 O O102 1 0.17455200 0.63199400 0.29537700 1.0 O O103 1 0.82544800 0.36800600 0.70462300 1.0 O O104 1 0.57936800 0.70981200 0.08049500 1.0 O O105 1 0.42063200 0.29018800 0.91950500 1.0 O O106 1 0.07936800 0.29018800 0.41950500 1.0 O O107 1 0.92063200 0.70981200 0.58049500 1.0