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Calcioferrite |
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Lafuente B, Downs R T, Yang H and Jenkins R A |
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Acta Crystallographica E70 (2014) 116-117 |
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Calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4*12H2O |
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Locality: Moculta quarry, Angaston, Australia |
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_database_code_amcsd 0020012 |
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10.1936 24.1959 6.3218 90 91.161 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 0 .06262 .25 .970 .01378 .01771 .01033 .01325 0 -.00077 0 |
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Sr1 0 .06262 .25 .030 .01378 .01771 .01033 .01325 0 -.00077 0 |
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Ca2 0 .33191 .25 .01546 .01492 .01555 .01596 0 .00100 0 |
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Mg 0 .47193 .25 .5 .01301 .01147 .00838 .01918 0 .00001 0 |
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Fe1 .25 .25 0 .651 .00757 .00809 .00429 .01035 -.00082 .00064 -.00026 |
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Al1 .25 .25 0 .349 .00757 .00809 .00429 .01035 -.00082 .00064 -.00026 |
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Fe2 0 .16865 -.25 .814 .00762 .00876 .00546 .00867 0 .00106 0 |
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Al2 0 .16865 -.25 .185 .00762 .00876 .00546 .00867 0 .00106 0 |
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P1 .5 .30208 -.25 .01145 .01288 .01022 .01132 0 .00190 0 |
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P2 .26354 .11351 .96145 .01383 .01602 .00925 .01639 .00181 .00494 .00281 |
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O1 .61355 .26286 .70741 .01975 .02226 .01756 .01976 .00620 .00828 .00305 |
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O2 .47000 .34019 .56247 .01642 .02197 .01472 .01265 .00195 .00223 .00008 |
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O3 .31304 .17285 .00510 .01891 .02039 .01290 .02329 .00274 -.00308 -.00330 |
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O4 .37823 .08573 .85462 .02014 .01962 .01523 .02581 .00556 .00685 .00190 |
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O5 .14385 .11435 .80555 .01919 .01600 .01318 .02824 .00308 -.00339 -.00359 |
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O6 .22342 .08585 .16495 .02842 .03240 .02732 .02607 .00482 .01376 .01184 |
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Oh .36753 .27149 .23426 .01734 .01971 .01154 .02063 -.00401 -.00338 .00478 |
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OW1 .15977 .32890 .52251 .03140 .02986 .04148 .02262 -.00337 -.00551 .00396 |
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OW2 .11195 .02555 .57697 .02290 .02208 .01941 .02711 -.00273 -.00220 -.00482 |
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Wat3A .11636 .46651 .60754 .5 .02808 .03967 .01842 .02587 .00872 -.00617 -.00463 |
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Wat3B .11928 .47925 .53196 .5 .01990 .01844 .01498 .02595 .00500 -.00793 -.00001 |
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H11 .17798 .34235 .62021 .03 |
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H12 .21305 .31142 .48304 .03 |
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H21 .12256 .05814 .67317 .03 |
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H22 .19146 .01559 .55282 .03 |
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H1 .37163 .24959 .30337 .03 |
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