115 (Ca_.58 Fe_.42)(Ca_.97 Fe_.03)(Si_.54 Al_.46) O_3 & C2/c & #15 & mC40 & Esseneite Fe -0.39004145 7.98915600 1.37837728 Ca -0.39004145 2.71832400 1.37837728 Si 1.64131317 5.24172600 1.52393392 O 3.23548733 5.18351400 2.01739298 O 1.05664017 6.69349800 0.99188029 Si 0.08114735 5.24172600 7.03744302 O 1.67532151 5.18351400 7.53090208 O 0.63774303 4.58463600 2.82512206 Ca 4.50495855 7.12832400 1.37837728 Ca 2.94479273 7.12832400 6.89188638 Ca 1.38462691 7.12832400 12.40539548 Si 2.42139608 3.57827400 -1.23282063 O 4.01557024 3.63648600 -0.73936157 Fe -0.39004145 -0.83084400 1.37837728 Si 0.86123026 3.57827400 4.28068847 O 2.45540442 3.63648600 4.77414753 O 0.27655726 2.12650200 3.74863484 O 1.41782594 4.23536400 0.06836751 O 0.89523860 3.63648600 10.28765663 O -0.14233988 4.23536400 5.58187661 Si 7.31639608 7.98827400 -1.23282063 Fe 3.72487564 5.24084400 4.13513183 Fe 4.50495855 3.57915600 1.37837728 Si 5.75623026 7.98827400 4.28068847 Si 6.53631317 0.83172600 1.52393392 O 8.13048733 0.77351400 2.01739298 O 5.17155726 6.53650200 3.74863484 O 3.83835983 6.53650200 -0.99188029 O 5.95164017 2.28349800 0.99188029 O 3.47717406 0.17463600 -0.06836751 Fe 2.16470982 5.24084400 9.64864093 Fe 2.94479273 3.57915600 6.89188638 Si 4.19606444 7.98827400 9.79419757 Si 1.69352101 7.98827400 3.98957518 Si 2.47360392 0.83172600 1.23282063 Si 4.97614735 0.83172600 7.03744302 O 0.87942976 0.77351400 0.73936157 O 6.57032151 0.77351400 7.53090208 O 3.61139144 6.53650200 9.26214394 O 2.27819401 6.53650200 4.52162881 O 3.05827692 2.28349800 1.76487426 O 4.39147435 2.28349800 6.50538939 O 1.91700824 0.17463600 5.44514159 O 5.53274303 0.17463600 2.82512206 Fe 1.38462691 3.57915600 12.40539548 Si 0.13335519 7.98827400 9.50308428 Si 0.91343810 0.83172600 6.74632973 Si 3.41598153 0.83172600 12.55095212 O 0.71802819 6.53650200 10.03513791 O 1.49811110 2.28349800 7.27838336 O 2.83130853 2.28349800 12.01889849 O 0.35684242 0.17463600 10.95865069 O 3.97257721 0.17463600 8.33863116 O -0.06205472 2.28349800 12.79189246 Fe 9.39995855 7.98915600 1.37837728 Ca 9.39995855 2.71832400 1.37837728 O 8.37217406 4.58463600 -0.06836751 Fe 7.83979273 7.98915600 6.89188638 Ca 7.83979273 2.71832400 6.89188638 Si 7.36860392 5.24172600 1.23282063 O 5.77442976 5.18351400 0.73936157 O 7.95327692 6.69349800 1.76487426 O 9.28647435 6.69349800 6.50538939 O 6.81200824 4.58463600 5.44514159 Fe 6.27962691 7.98915600 12.40539548 Ca 6.27962691 2.71832400 12.40539548 Si 5.80843810 5.24172600 6.74632973 Si 8.31098153 5.24172600 12.55095212 O 4.21426394 5.18351400 6.25287067 O 6.39311110 6.69349800 7.27838336 O 7.72630853 6.69349800 12.01889849 O 5.25184242 4.58463600 10.95865069 O 8.86757721 4.58463600 8.33863116 Si 4.24827228 5.24172600 12.25983883 O 2.65409812 5.18351400 11.76637977 O 4.83294528 6.69349800 12.79189246 Si 7.31639608 -0.83172600 -1.23282063 O 8.91057024 -0.77351400 -0.73936157 Ca 3.72487564 1.69167600 4.13513183 Si 5.75623026 -0.83172600 4.28068847 O 7.35040442 -0.77351400 4.77414753 O 6.31282594 -0.17463600 0.06836751 O 2.69709115 -0.17463600 2.68838704 Ca 2.16470982 1.69167600 9.64864093 Si 4.19606444 -0.83172600 9.79419757 Si 1.69352101 -0.83172600 3.98957518 O 5.79023860 -0.77351400 10.28765663 O 0.09934685 -0.77351400 3.49611612 O 4.75266012 -0.17463600 5.58187661 O 1.13692533 -0.17463600 8.20189614 Si 0.13335519 -0.83172600 9.50308428 O 3.19249430 -0.17463600 11.09538571 Fe 8.61987564 0.83084400 4.13513183 Fe 9.39995855 -0.83084400 1.37837728 Ca 8.61987564 6.10167600 4.13513183 O 8.73335983 2.12650200 -0.99188029 O 7.59209115 4.23536400 2.68838704 Fe 7.05970982 0.83084400 9.64864093 Fe 7.83979273 -0.83084400 6.89188638 Ca 7.05970982 6.10167600 9.64864093 Si 9.09106444 3.57827400 9.79419757 Si 6.58852101 3.57827400 3.98957518 O 4.99434685 3.63648600 3.49611612 O 8.50639144 2.12650200 9.26214394 O 7.17319401 2.12650200 4.52162881 O 6.03192533 4.23536400 8.20189614 Fe 6.27962691 -0.83084400 12.40539548 Si 5.02835519 3.57827400 9.50308428 O 3.43418103 3.63648600 9.00962522 O 5.61302819 2.12650200 10.03513791 O 8.08749430 4.23536400 11.09538571 O 9.10926394 0.77351400 6.25287067 Si 9.14327228 0.83172600 12.25983883 O 7.54909812 0.77351400 11.76637977 O 8.32918103 -0.77351400 9.00962522 **************************************** Primitive vectors a(1) = 4.89500000 -4.41000000 0.00000000 a(2) = 4.89500000 4.41000000 0.00000000 a(3) = -1.56016582 0.00000000 5.51350910 Volume = 238.03969053 Reciprocal vectors b(1) = 0.10214505 -0.11337868 0.02890413 b(2) = 0.10214505 0.11337868 0.02890413 b(3) = 0.00000000 0.00000000 0.18137269 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Fe -0.09420000 0.09420000 0.75000000 -1.17012436 0.83084400 4.13513183 Fe 0.09420000 -0.09420000 0.25000000 -0.39004145 -0.83084400 1.37837728 Ca -0.69180000 0.69180000 0.75000000 -1.17012436 6.10167600 4.13513183 Ca 0.69180000 -0.69180000 0.25000000 -0.39004145 -6.10167600 1.37837728 Si -0.19400000 0.61740000 0.77640000 0.86123026 3.57827400 4.28068847 Si -0.61740000 0.19400000 -0.27640000 -1.64131317 3.57827400 -1.52393392 Si 0.19400000 -0.61740000 -0.77640000 -0.86123026 -3.57827400 -4.28068847 Si 0.61740000 -0.19400000 0.27640000 1.64131317 -3.57827400 1.52393392 O -0.02350000 0.80110000 0.86590000 2.45540442 3.63648600 4.77414753 O -0.80110000 0.02350000 -0.36590000 -3.23548733 3.63648600 -2.01739298 O 0.02350000 -0.80110000 -0.86590000 -2.45540442 -3.63648600 -4.77414753 O 0.80110000 -0.02350000 0.36590000 3.23548733 -3.63648600 2.01739298 O -0.10450000 0.37770000 0.67990000 0.27655726 2.12650200 3.74863484 O -0.37770000 0.10450000 -0.17990000 -1.05664017 2.12650200 -0.99188029 O 0.10450000 -0.37770000 -0.67990000 -0.27655726 -2.12650200 -3.74863484 O 0.37770000 -0.10450000 0.17990000 1.05664017 -2.12650200 0.99188029 O -0.33340000 0.62700000 0.01240000 1.41782594 4.23536400 0.06836751 O -0.62700000 0.33340000 0.48760000 -2.19790885 4.23536400 2.68838704 O 0.33340000 -0.62700000 -0.01240000 -1.41782594 -4.23536400 -0.06836751 O 0.62700000 -0.33340000 -0.48760000 2.19790885 -4.23536400 -2.68838704