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K3Ca2(SO4)3F |
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Fayos J, Watkin D J, Perez-Mendez M |
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American Mineralogist 72 (1987) 209-212 |
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Crystal structure of the apatite-like compound K3Ca2(SO4)3F |
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_database_code_amcsd 0001068 |
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13.415 10.493 9.127 90 90 90 Pn2_1a |
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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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K1 .5735 .5415 .6939 .023 .042 .027 .011 -.004 -.023 |
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K2 .7128 .2500 .3481 .011 .059 .051 -.006 .004 .019 |
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K3 .7755 .2472 .8055 .014 .063 .060 .001 .006 .031 |
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Ca1 .5763 -.0475 .6897 .015 .017 .070 .000 -.004 -.014 |
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Ca2 .9873 .25 .5128 .011 .045 .036 .005 -.002 -.026 |
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F1 .903 .272 .302 .021 |
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S2 .027 .237 .901 .5 .008 |
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O12 .994 .282 .755 .5 .019 |
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O22 .114 .153 .883 .5 .099 |
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O32 .947 .168 .979 .5 .049 |
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O42 .053 .353 .988 .5 .026 |
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S21 .025 .268 .924 .5 .027 |
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O121 .991 .210 .784 .5 .048 |
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O221 .126 .317 .899 .5 .023 |
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O321 .958 .371 .971 .5 .020 |
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O421 .028 .166 .036 .5 .042 |
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S1 .841 .535 .546 .025 |
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O11 .861 .398 .591 .035 |
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O21 .913 .613 .632 .059 |
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O31 .744 .579 .589 .027 |
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O41 .857 .571 .407 .074 |
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S11 .853 -.032 .579 .016 |
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O111 .854 .102 .540 .037 |
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O211 .932 -.081 .680 .058 |
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O311 .755 -.061 .652 .044 |
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O411 .877 -.103 .436 .058 |
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