# generated using pymatgen data_Ba20Nb19Se60 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.98474300 _cell_length_b 14.47425056 _cell_length_c 15.66007544 _cell_angle_alpha 62.47598721 _cell_angle_beta 81.16264465 _cell_angle_gamma 74.92022663 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba20Nb19Se60 _chemical_formula_sum 'Ba20 Nb19 Se60' _cell_volume 2712.24651434 _cell_formula_units_Z 1 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 Ba Ba0 1 0.83337200 0.83589300 0.41207000 1.0 Ba Ba1 1 0.63473500 0.83693000 0.01653400 1.0 Ba Ba2 1 0.96561100 0.67509600 0.17978500 1.0 Ba Ba3 1 0.83354600 0.33285800 0.41676700 1.0 Ba Ba4 1 0.43295800 0.83441600 0.61704700 1.0 Ba Ba5 1 0.76641700 0.66725700 0.78316600 1.0 Ba Ba6 1 0.63593400 0.32841200 0.01771000 1.0 Ba Ba7 1 0.96579400 0.16213800 0.18016200 1.0 Ba Ba8 1 0.22976500 0.83813100 0.21043600 1.0 Ba Ba9 1 0.56666700 0.66843500 0.38215700 1.0 Ba Ba10 1 0.43333300 0.33156500 0.61784300 1.0 Ba Ba11 1 0.36406600 0.67158800 0.98229000 1.0 Ba Ba12 1 0.77023500 0.16186900 0.78956400 1.0 Ba Ba13 1 0.03420600 0.83786200 0.81983800 1.0 Ba Ba14 1 0.23358300 0.33274300 0.21683400 1.0 Ba Ba15 1 0.56704200 0.16558400 0.38295300 1.0 Ba Ba16 1 0.16645400 0.66714200 0.58323300 1.0 Ba Ba17 1 0.03438900 0.32490400 0.82021500 1.0 Ba Ba18 1 0.36526500 0.16307000 0.98346600 1.0 Ba Ba19 1 0.16662800 0.16410700 0.58793000 1.0 Nb Nb20 1 0.81852100 0.00059300 0.09064900 1.0 Nb Nb21 1 0.59691900 0.99990200 0.70134200 1.0 Nb Nb22 1 0.79930100 0.00021900 0.59970900 1.0 Nb Nb23 1 0.80011300 0.50063000 0.09967000 1.0 Nb Nb24 1 0.60133600 0.99991900 0.19934600 1.0 Nb Nb25 1 0.40308100 0.00009800 0.29865800 1.0 Nb Nb26 1 0.60056100 0.50017400 0.69993100 1.0 Nb Nb27 1 0.79934700 0.50054800 0.59947200 1.0 Nb Nb28 1 0.39866400 0.00008100 0.80065400 1.0 Nb Nb29 1 0.18147900 0.99940700 0.90935100 1.0 Nb Nb30 1 0.39943900 0.49982600 0.30006900 1.0 Nb Nb31 1 0.60052200 0.50055800 0.19980900 1.0 Nb Nb32 1 0.20069900 0.99978100 0.40029100 1.0 Nb Nb33 1 0.00000000 0.00000000 0.50000000 1.0 Nb Nb34 1 0.19988700 0.49937000 0.90033000 1.0 Nb Nb35 1 0.39947800 0.49944200 0.80019100 1.0 Nb Nb36 1 0.00000000 0.50000000 0.50000000 1.0 Nb Nb37 1 0.20065300 0.49945200 0.40052800 1.0 Nb Nb38 1 0.00000000 0.50000000 0.00000000 1.0 Se Se39 1 0.93521100 0.82621300 0.61939200 1.0 Se Se40 1 0.96517500 0.91300500 0.19105900 1.0 Se Se41 1 0.93496100 0.58623600 0.62005100 1.0 Se Se42 1 0.73136600 0.82751200 0.22048200 1.0 Se Se43 1 0.86108300 0.91295800 0.98293000 1.0 Se Se44 1 0.83053800 0.58663500 0.41076300 1.0 Se Se45 1 0.77086100 0.91280500 0.78791300 1.0 Se Se46 1 0.86526000 0.67383600 0.98024400 1.0 Se Se47 1 0.73530700 0.58616400 0.22030400 1.0 Se Se48 1 0.93449400 0.32640700 0.61928700 1.0 Se Se49 1 0.66671600 0.91272600 0.58011600 1.0 Se Se50 1 0.53774900 0.82519300 0.81854300 1.0 Se Se51 1 0.63052400 0.58581500 0.01080600 1.0 Se Se52 1 0.96934400 0.41329300 0.18894400 1.0 Se Se53 1 0.56687700 0.91252000 0.39116900 1.0 Se Se54 1 0.93443200 0.08733900 0.61889600 1.0 Se Se55 1 0.66507500 0.67428800 0.58041600 1.0 Se Se56 1 0.53473800 0.58687500 0.81943600 1.0 Se Se57 1 0.73496800 0.32614100 0.21962300 1.0 Se Se58 1 0.86533900 0.41357100 0.98005900 1.0 Se Se59 1 0.33368000 0.82626100 0.41994700 1.0 Se Se60 1 0.46232100 0.91258100 0.18159900 1.0 Se Se61 1 0.76974800 0.41369700 0.78893300 1.0 Se Se62 1 0.83117200 0.08737800 0.41046000 1.0 Se Se63 1 0.43059100 0.58652100 0.61107700 1.0 Se Se64 1 0.37187600 0.91399700 0.98626100 1.0 Se Se65 1 0.73136300 0.08588800 0.22059700 1.0 Se Se66 1 0.86139500 0.17363300 0.98233200 1.0 Se Se67 1 0.46509600 0.67403500 0.18049700 1.0 Se Se68 1 0.33465600 0.58648500 0.41994500 1.0 Se Se69 1 0.66534400 0.41351500 0.58005500 1.0 Se Se70 1 0.53490400 0.32596500 0.81950300 1.0 Se Se71 1 0.26863700 0.91411200 0.77940300 1.0 Se Se72 1 0.13860500 0.82636700 0.01766800 1.0 Se Se73 1 0.62812400 0.08600300 0.01373900 1.0 Se Se74 1 0.56940900 0.41347900 0.38892300 1.0 Se Se75 1 0.23025200 0.58630300 0.21106700 1.0 Se Se76 1 0.16882800 0.91262200 0.58954000 1.0 Se Se77 1 0.53767900 0.08741900 0.81840100 1.0 Se Se78 1 0.66632000 0.17373900 0.58005300 1.0 Se Se79 1 0.26503200 0.67385900 0.78037700 1.0 Se Se80 1 0.13466100 0.58642900 0.01994100 1.0 Se Se81 1 0.33492500 0.32571200 0.41958400 1.0 Se Se82 1 0.46526200 0.41312500 0.18056400 1.0 Se Se83 1 0.06556800 0.91266100 0.38110400 1.0 Se Se84 1 0.43312300 0.08748000 0.60883100 1.0 Se Se85 1 0.36947600 0.41418500 0.98919400 1.0 Se Se86 1 0.03065600 0.58670700 0.81105600 1.0 Se Se87 1 0.33328400 0.08727400 0.41988400 1.0 Se Se88 1 0.46225100 0.17480700 0.18145700 1.0 Se Se89 1 0.06550600 0.67359300 0.38071300 1.0 Se Se90 1 0.26469300 0.41383600 0.77969600 1.0 Se Se91 1 0.13474000 0.32616400 0.01975600 1.0 Se Se92 1 0.22913900 0.08719500 0.21208700 1.0 Se Se93 1 0.16946200 0.41336500 0.58923700 1.0 Se Se94 1 0.26863400 0.17248800 0.77951700 1.0 Se Se95 1 0.13891700 0.08704200 0.01707000 1.0 Se Se96 1 0.06503900 0.41376400 0.37994900 1.0 Se Se97 1 0.03482500 0.08699500 0.80894100 1.0 Se Se98 1 0.06478900 0.17378700 0.38060800 1.0