# generated using pymatgen data_Ba32Sb7Pb25O96 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67067660 _cell_length_b 17.31815469 _cell_length_c 19.39413451 _cell_angle_alpha 63.47175189 _cell_angle_beta 89.98544954 _cell_angle_gamma 89.99162449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba32Sb7Pb25O96 _chemical_formula_sum 'Ba32 Sb7 Pb25 O96' _cell_volume 2605.60965359 _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 0.25006211 0.06185879 0.12562238 1.0 Ba Ba1 1 0.24857012 0.56341385 0.12349614 1.0 Ba Ba2 1 0.24937950 0.31240975 0.62490480 1.0 Ba Ba3 1 0.24873186 0.81146910 0.62622264 1.0 Ba Ba4 1 0.24913802 0.31454811 0.12427126 1.0 Ba Ba5 1 0.24922192 0.06303601 0.62470433 1.0 Ba Ba6 1 0.24978446 0.43873497 0.37449832 1.0 Ba Ba7 1 0.25113956 0.18773213 0.37526988 1.0 Ba Ba8 1 0.25157230 0.81277086 0.12531002 1.0 Ba Ba9 1 0.24795720 0.56145906 0.62551589 1.0 Ba Ba10 1 0.25017851 0.93800676 0.37558385 1.0 Ba Ba11 1 0.25057006 0.18659877 0.87671075 1.0 Ba Ba12 1 0.24898450 0.68799468 0.37532629 1.0 Ba Ba13 1 0.25092161 0.68697664 0.87554501 1.0 Ba Ba14 1 0.25222423 0.43662472 0.87498009 1.0 Ba Ba15 1 0.24902545 0.93721450 0.87548234 1.0 Ba Ba16 1 0.75036291 0.06244698 0.12555785 1.0 Ba Ba17 1 0.75102970 0.31406456 0.12424625 1.0 Ba Ba18 1 0.75075709 0.06286210 0.62535735 1.0 Ba Ba19 1 0.74959149 0.56382479 0.12481232 1.0 Ba Ba20 1 0.75042763 0.31298024 0.62431071 1.0 Ba Ba21 1 0.75117768 0.81340940 0.12416937 1.0 Ba Ba22 1 0.75149733 0.43782888 0.37515158 1.0 Ba Ba23 1 0.75037948 0.18677726 0.87531243 1.0 Ba Ba24 1 0.75130408 0.56209126 0.62541872 1.0 Ba Ba25 1 0.75060294 0.93714672 0.37594217 1.0 Ba Ba26 1 0.74907271 0.81242531 0.62580183 1.0 Ba Ba27 1 0.74911294 0.68704467 0.87583537 1.0 Ba Ba28 1 0.75061606 0.18842765 0.37387900 1.0 Ba Ba29 1 0.75027230 0.68677653 0.37538716 1.0 Ba Ba30 1 0.75291418 0.43669236 0.87614351 1.0 Ba Ba31 1 0.74756068 0.93774744 0.87531512 1.0 Sb Sb32 1 0.00061265 0.99944516 0.00028452 1.0 Sb Sb33 1 0.50010923 0.12486913 0.25050303 1.0 Sb Sb34 1 0.49940741 0.87524904 0.74962813 1.0 Sb Sb35 1 0.00076451 0.49990915 0.00005077 1.0 Sb Sb36 1 0.00041111 0.25150292 0.50000761 1.0 Sb Sb37 1 0.00049063 0.50004561 0.50004088 1.0 Sb Sb38 1 -0.00001961 0.74848330 0.50057129 1.0 Pb Pb39 1 0.99912262 0.87448956 0.75037257 1.0 Pb Pb40 1 0.50061597 0.62547470 0.24974307 1.0 Pb Pb41 1 0.49982925 0.37428559 0.75052207 1.0 Pb Pb42 1 0.50052534 0.24901266 0.00222651 1.0 Pb Pb43 1 0.50000717 0.37387395 0.24994402 1.0 Pb Pb44 1 0.50074933 0.87656798 0.25062403 1.0 Pb Pb45 1 0.50014960 -0.00005588 0.00023362 1.0 Pb Pb46 1 0.49870757 0.12317379 0.75002599 1.0 Pb Pb47 1 0.50011781 0.75103272 0.99832405 1.0 Pb Pb48 1 0.50026436 0.50017327 0.00009434 1.0 Pb Pb49 1 0.50049799 0.25066402 0.49983343 1.0 Pb Pb50 1 0.49961691 0.50020292 0.49989565 1.0 Pb Pb51 1 0.50084556 0.62607068 0.75012728 1.0 Pb Pb52 1 0.49943988 0.00023664 0.50029892 1.0 Pb Pb53 1 0.50022549 0.74961446 0.50043190 1.0 Pb Pb54 1 0.00027391 0.12539197 0.25009787 1.0 Pb Pb55 1 0.00047467 0.24974995 0.00016065 1.0 Pb Pb56 1 -0.00004600 0.37528823 0.25000213 1.0 Pb Pb57 1 0.99983942 0.74985151 -0.00009017 1.0 Pb Pb58 1 0.00072213 0.62471431 0.25089286 1.0 Pb Pb59 1 0.99927589 0.12421753 0.75043960 1.0 Pb Pb60 1 0.99949636 0.37499686 0.74888318 1.0 Pb Pb61 1 0.00059306 0.87518555 0.25007068 1.0 Pb Pb62 1 0.00064137 0.62449015 0.75070675 1.0 Pb Pb63 1 0.99931255 0.00019895 0.50013901 1.0 O O64 1 0.00278313 0.11645873 0.00114199 1.0 O O65 1 0.99979738 0.38303242 0.99904615 1.0 O O66 1 0.99911739 0.88145512 0.00110683 1.0 O O67 1 0.00042433 0.94081778 0.11750481 1.0 O O68 1 0.00095328 0.05803296 0.88288764 1.0 O O69 1 0.99970344 0.80631883 0.38396911 1.0 O O70 1 0.24934646 0.25088597 0.00058014 1.0 O O71 1 0.24921414 0.75054216 0.99643487 1.0 O O72 1 0.24938695 0.00123121 0.49956905 1.0 O O73 1 0.23193771 0.50101778 0.49972150 1.0 O O74 1 0.24862713 0.37312672 0.24975503 1.0 O O75 1 0.24756693 0.12207661 0.74862698 1.0 O O76 1 0.24923394 0.87715594 0.25052411 1.0 O O77 1 0.24939084 0.62595468 0.74872160 1.0 O O78 1 0.26537814 0.12546703 0.25114563 1.0 O O79 1 0.24792463 0.62320840 0.25104020 1.0 O O80 1 0.24684637 0.37666250 0.74878274 1.0 O O81 1 0.26481372 0.87272343 0.75145737 1.0 O O82 1 0.23544413 0.99787772 0.00028244 1.0 O O83 1 0.23545780 0.49934990 0.00073858 1.0 O O84 1 0.23398264 0.25100161 0.50178269 1.0 O O85 1 0.23362251 0.74753920 0.49955246 1.0 O O86 1 0.50192751 0.24304756 0.24866895 1.0 O O87 1 0.50007370 0.06752072 0.36789949 1.0 O O88 1 0.49664853 0.99251975 0.74989674 1.0 O O89 1 0.50124313 0.37539378 0.00081174 1.0 O O90 1 0.49801196 0.74965099 0.25259677 1.0 O O91 1 0.49759895 0.12443281 0.00004108 1.0 O O92 1 0.49961749 0.12583405 0.49922578 1.0 O O93 1 0.49973427 0.31050243 0.37587563 1.0 O O94 1 0.50160865 0.56119050 0.37690924 1.0 O O95 1 0.49916695 0.31139894 0.87635795 1.0 O O96 1 0.50079924 0.18163505 0.13287754 1.0 O O97 1 0.49981718 0.37555687 0.49911339 1.0 O O98 1 0.49942811 0.62525755 0.99889412 1.0 O O99 1 0.50037849 0.50034130 0.74942912 1.0 O O100 1 0.50345880 0.87589498 0.99936295 1.0 O O101 1 0.50437482 0.81453766 0.37662176 1.0 O O102 1 0.49614719 0.05953126 0.87594267 1.0 O O103 1 0.50150474 0.49935305 0.25098875 1.0 O O104 1 0.49966399 0.24863445 0.75073864 1.0 O O105 1 0.49990565 0.68957272 0.12413653 1.0 O O106 1 0.50095740 0.62565280 0.49877205 1.0 O O107 1 0.49830413 0.87484394 0.50102800 1.0 O O108 1 0.49703874 0.00690886 0.25149142 1.0 O O109 1 0.50297734 0.81631885 0.86719857 1.0 O O110 1 0.49604991 0.43716699 0.62282847 1.0 O O111 1 0.50067055 0.93905246 0.12458685 1.0 O O112 1 0.49956153 0.56415748 0.87592051 1.0 O O113 1 0.50079228 0.75830616 0.74863243 1.0 O O114 1 0.49808523 0.93538693 0.63232111 1.0 O O115 1 0.49912491 0.43787552 0.12422127 1.0 O O116 1 0.50212608 0.18801280 0.62389239 1.0 O O117 1 0.50277795 0.68871140 0.62415622 1.0 O O118 1 0.76566077 0.00088442 0.99924075 1.0 O O119 1 0.76596759 0.50003281 0.00044332 1.0 O O120 1 0.76695811 0.25353727 0.49979692 1.0 O O121 1 0.76682744 0.74706526 0.50075746 1.0 O O122 1 0.73460266 0.12244498 0.25075324 1.0 O O123 1 0.75203640 0.37655099 0.74630508 1.0 O O124 1 0.75348469 0.62563826 0.25163744 1.0 O O125 1 0.73415623 0.87597250 0.74863959 1.0 O O126 1 0.75112081 0.37198417 0.25097939 1.0 O O127 1 0.75030543 0.12163262 0.75127914 1.0 O O128 1 0.75222043 0.87660633 0.24879151 1.0 O O129 1 0.75205560 0.62719607 0.75098281 1.0 O O130 1 0.75140881 0.25016677 0.00192485 1.0 O O131 1 0.75080015 0.74875393 0.99944886 1.0 O O132 1 0.76891441 0.49963613 0.49977878 1.0 O O133 1 0.74912536 0.99822499 0.50039368 1.0 O O134 1 0.00075065 0.18903794 0.12504701 1.0 O O135 1 0.99850887 0.06243876 0.37553176 1.0 O O136 1 0.99851562 0.13437550 0.49831559 1.0 O O137 1 0.99608889 0.24956529 0.25123974 1.0 O O138 1 0.00179354 0.44006107 0.11751014 1.0 O O139 1 0.00289729 0.31204142 0.38377053 1.0 O O140 1 0.99664995 0.49819492 0.25234791 1.0 O O141 1 0.00200595 0.37557904 0.50033687 1.0 O O142 1 0.00138593 0.61682451 0.00043340 1.0 O O143 1 -0.00002302 0.68638144 0.12356297 1.0 O O144 1 0.00104742 0.55812706 0.38451363 1.0 O O145 1 0.99935384 0.62367844 0.50107399 1.0 O O146 1 0.00471411 0.74979232 0.25212210 1.0 O O147 1 0.99699389 0.99934902 0.74966120 1.0 O O148 1 0.99835049 0.19218820 0.61653400 1.0 O O149 1 0.00064109 0.24992751 0.74749086 1.0 O O150 1 0.00027797 0.44144427 0.61542456 1.0 O O151 1 0.99614798 0.30996929 0.87624478 1.0 O O152 1 0.99753398 0.50140217 0.74780686 1.0 O O153 1 0.00142929 0.68892065 0.61688865 1.0 O O154 1 0.00241337 0.55853681 0.88281912 1.0 O O155 1 0.00113527 0.00008481 0.25081909 1.0 O O156 1 0.00300778 0.75112507 0.74787422 1.0 O O157 1 0.00024342 0.86625061 0.50099060 1.0 O O158 1 0.99645321 0.81045300 0.87532113 1.0 O O159 1 0.99990010 0.93855189 0.62467840 1.0