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Bergenite |
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Locock A J, Burns P C |
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The Canadian Mineralogist 41 (2003) 91-101 |
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The crystal structure of bergenite, a new geometrical isomer of the |
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phosphuranylite group |
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10.092 17.245 17.355 90 113.678 90 P2_1/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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U(1) .3119 .3921 .6823 .012 .011 .006 .014 .001 -.002 -.001 |
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U(2) .3234 .6086 .6779 .013 .011 .007 .015 .000 -.001 .000 |
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U(3) .0002 .3929 .9942 .012 .008 .007 .017 -.001 .001 .000 |
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U(4) 0 1/2 1/2 .016 .015 .011 .015 .001 -.002 .001 |
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U(5) .6382 .5023 .8603 .014 .010 .012 .016 .001 .001 .001 |
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Ba(1) .2494 .4880 .8786 .968 .026 .022 .019 .031 -.006 .006 -.004 |
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Ca(1) .2494 .4880 .8786 .032 .026 .022 .019 .031 -.006 .006 -.004 |
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Ba(2) .3888 .6584 .4582 .879 .024 .030 .015 .025 .001 .009 -.002 |
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Ca(2) .3888 .6584 .4582 .121 .024 .030 .015 .025 .001 .009 -.002 |
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Ca(1) .0538 .6942 .7974 .025 .030 .019 .029 -.008 .016 -.005 |
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P(1) .6278 .3099 .8703 .013 .007 .003 .019 .001 -.004 .000 |
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P(2) .6239 .6927 .8719 .014 .016 .002 .018 -.001 .001 .003 |
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P(3) .0352 .6885 .4729 .016 .014 .002 .021 -.002 -.003 -.001 |
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O(1) .2043 .5019 .6131 .019 |
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O(2) .4480 .5990 .6280 .025 |
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O(3) .4360 .3967 .6314 .033 |
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O(4) .0908 .4872 .4289 .034 |
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O(5) .1964 .3862 .7381 .021 |
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O(6) .7167 .5076 .7846 .034 |
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O(7) .5653 .5001 .9394 .022 |
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O(8) .6646 .2457 .8206 .013 |
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O(9) .1997 .6232 .7284 .025 |
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O(10) .6792 .7554 .8307 .016 |
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O(11) .5270 .6351 .8051 .020 |
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O(12) .8576 .4999 .9664 .021 |
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O(13) -.0998 .6350 .4430 .019 |
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O(14) .4101 .5018 .7635 .017 |
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O(15) .9747 .3862 .0906 .029 |
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O(16) .0050 .7569 .5179 .016 |
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O(17) .5064 .3623 .8113 .027 |
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O(18) .0265 .3996 .8984 .020 |
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Wat(19) .3159 .3322 .9160 .024 |
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O(20) .7534 .3692 .9070 .026 |
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O(21) .7463 .6389 .9280 .015 |
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O(22) .5912 .2769 .9389 .036 |
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Wat(23) .3016 .6498 .9093 .024 |
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O(24) .5425 .7262 .9207 .030 |
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O(25) .0821 .7139 .4042 .029 |
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O(26) .1529 .6373 .5384 .029 |
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Wat(27) -.2083 .6712 .7411 .054 |
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Wat(28) -.0199 .5349 .7490 .035 |
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Wat(29) -.0588 .7430 .6558 .047 |
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Wat(30) .2215 .8029 .7858 .041 |
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Wat(31) .6613 .4891 .6064 .071 |
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Wat(32) -.2998 .6375 .5629 .059 |
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