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Bakhchisaraitsevite |
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Yakubovich O V, Massa W, Liferovich R P, Pakhomovsky Y A |
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The Canadian Mineralogist 38 (2000) 831-838 |
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The crystal structure of bakhchisaraitsevite, |
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[Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of |
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hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia |
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Locality: Kovdor phoscorite - carbonatite complex, Russia |
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_database_code_amcsd 0005687 |
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8.3086 12.906 17.486 90 102.01 90 P2_1/c |
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atom x y z occ Uiso |
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Mg1 -.13637 -.07430 .44872 .767 .0067 |
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Fe1 -.13637 -.07430 .44872 .233 .0067 |
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Mg2 .21678 -.08847 .26602 .883 .0062 |
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Fe2 .21678 -.08847 .26602 .117 .0062 |
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Mg3 .31471 .17700 .26855 .910 .0060 |
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Fe3 .31471 .17700 .26855 .090 .0060 |
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Mg4 .30351 -.31843 .25206 .943 .0054 |
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Fe4 .30351 -.31843 .25206 .057 .0054 |
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Mg5 -.18402 -.09404 .24526 .969 .0058 |
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Fe5 -.18402 -.09404 .24526 .031 .0058 |
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P1 .04373 .07984 .35341 .0049 |
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P2 .03566 -.25540 .35853 .0051 |
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P3 .55106 .34764 .36123 .0079 |
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P4 -.42473 .00711 .35771 .0066 |
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Na1 .16505 .70359 .05837 .0221 |
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Na2 -.40446 .14046 .53562 .0304 |
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O1 .02926 -.18673 .42911 .0102 |
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O2 -.34867 .03660 .44224 .0131 |
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O3 .02394 .04749 .43601 .0074 |
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O4 -.28976 -.06189 .33479 .0103 |
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O5 .55835 .46566 .37550 .0108 |
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O6 .02633 -.01600 .30043 .0068 |
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O7 .18998 -.22723 .32508 .0076 |
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O8 .59606 .29045 .43881 .0142 |
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O9 .67195 .32070 .30722 .0085 |
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O10 .04596 -.37083 .38160 .0084 |
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O11 -.58065 -.05757 .34911 .0126 |
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O12 -.45943 .10304 .30425 .0078 |
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O13 -.11993 -.23818 .29423 .0075 |
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O14 .37649 .31992 .31694 .0077 |
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O15 -.09132 .15944 .32326 .0075 |
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O16 .21202 .13008 .35773 .0083 |
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OW1 .23229 .04585 .19733 .0079 |
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H1 .295 .025 .168 .028 |
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H2 .141 .066 .170 .028 |
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OW2 -.01579 -.13758 .17512 .0093 |
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H3 .012 -.203 .178 .026 |
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H4 -.023 -.116 .129 .026 |
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OW3 .45950 .22384 .17696 .0099 |
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H5 .450 .193 .133 .036 |
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H6 .444 .288 .169 .036 |
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OW4 .26955 -.45535 .31726 .0081 |
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H7 .206 -.428 .344 .037 |
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H8 .361 -.480 .341 .037 |
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OW5 .29515 .17696 .50720 .0164 |
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H9 .300 .242 .512 .041 |
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H10 .288 .167 .458 .041 |
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OW6 .58900 .62982 .46553 .0268 |
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H11 .524 .651 .494 .059 |
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H12 .568 .568 .449 .059 |
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H13 .665 .600 .498 .059 |
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OW7a -.0410 .8835 .0259 .43 .0286 |
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H14 .018 .887 -.012 .069 |
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OW7b .0697 .8956 .0370 .57 .0286 |
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H15 -.139 .903 .008 .43 .069 |
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H16 .167 .920 .047 .57 .069 |
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Baricite |
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Yakubovich O V, Massa W, Liferovich R P, McCammon C A |
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The Canadian Mineralogist 39 (2001) 1317-1324 |
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The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O |
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_database_code_amcsd 0005742 |
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10.085 13.390 4.6713 90 104.96 90 C2/m |
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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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Fe(1) .0 .0 .5 .63 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Mg(1) .0 .0 .5 .37 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Fe(2) .5 .11050 .5 .335 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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Mg(2) .5 .11050 .5 .665 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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P .68507 .0 .11955 .0107 .0084 .0130 .0101 .0 .0014 .0 |
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O(1) -.3946 .0 -.2084 .0133 .0107 .0158 .0125 .0 .0012 .0 |
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O(2) -.1582 .0 .1307 .0137 .0097 .0177 .0131 .0 .0020 .0 |
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O(3) -.65471 .09621 -.2743 .0135 .0126 .0141 .0132 .0008 .0025 .0012 |
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OW(4) .10049 .11636 .3037 .0158 .0127 .0188 .0152 .0001 .0021 -.0003 |
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OW(5) -.60123 .22338 -.7828 .0184 .0211 .0171 .0170 .0008 .0049 .0003 |
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H(1) .134 .094 .152 .022 |
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H(2) -.554 .280 -.794 .030 |
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H(3) .180 .122 .439 .031 |
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H(4) -.623 .203 -.958 .034 |
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Hillite |
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Yakubovich O V, Massa W, Liferovich R P, Gavrilenko P G, Bogdanova A N, Tuisku P |
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The Canadian Mineralogist 41 (2003) 981-988 |
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Hillite, a new member of the fairfieldite group: Its description and crystal structure |
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_database_code_amcsd 0005879 |
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5.736 6.767 5.462 97.41 108.59 107.19 P-1 |
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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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Ca .3026 .7605 .6536 .0165 .0138 .0162 .0175 .0035 .0047 .0050 |
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Zn .0 .0 .0 .623 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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Mg .0 .0 .0 .377 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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P .3353 .2447 .6655 .0145 .0126 .0135 .0157 .0032 .0039 .0055 |
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O1 .3375 .1298 .8947 .0172 .0143 .0182 .0197 .0052 .0062 .0085 |
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O2 .2572 .0702 .4078 .0182 .0155 .0182 .0173 .0044 .0034 .0038 |
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O3 .1563 .3738 .6344 .0173 .0164 .0163 .0195 .0058 .0061 .0067 |
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O4 .6222 .3874 .7202 .0176 .0137 .0161 .0194 .0025 .0038 .0054 |
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O5 .9493 .2773 .0692 .0170 .0139 .0152 .0192 .0034 .0036 .0068 |
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H1 .105 .380 .118 .045 |
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H2 .857 .314 -.053 .045 |
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Londonite |
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Pekov I V, Yakubovich O V, Massa W, Chukanov N V, Kononkova N N, |
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Agakhanov A A, Karpenko V Y |
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The Canadian Mineralogist 48 (2010) 241-254 |
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Londonite from the Urals, and new aspects of the crystal chemistry |
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of the rhodozite-londonite series, |
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Locality: Ministerskaya Yama Pit, Sarapulka pegmatite field, Russia |
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Note: sample FMM-32135 |
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_database_code_amcsd 0006327 |
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7.3149 7.3149 7.3149 90 90 90 P-43m |
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atom x y z occ Uiso |
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Cs .5 .5 .5 .553 .0146 |
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K .460 .460 .460 .083 .0146 |
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Al .85964 .85964 .85964 .0032 |
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B .5 .7482 0 .90 .0029 |
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Be' .5 .7482 0 .10 .0029 |
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Be .2415 .7585 .7585 .91 .0050 |
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O1 .1185 .8815 .8815 .0040 |
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O2 .5995 .86343 .86343 .0033 |
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O3 .36488 .63512 .9004 .0040 |
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Na1.265Mn3.475(PO4)3 |
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Yakubovich O V, Massa W, Gavrilenko P G, Dimitrova O V |
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European Journal of Mineralogy 17 (2005) 741-747 |
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The crystal structure of a new synthetic member in the |
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wyllieite group: Na1.265Mn2+2.690Mn3+0.785(PO4)3 |
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Note: Uiso's for Mn2 and Mn3 corrected by authors |
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_database_code_amcsd 0007131 |
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6.5291 12.653 10.952 90 97.18 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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Na1X2 .2468 .0182 .5007 .854 .0322 .0398 .0425 .0162 -.0005 .0108 -.0029 |
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Na2X1a .5 .5 .5 .411 .0344 .051 .0150 .0442 -.0051 .0354 -.0015 |
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Mn1M1 .76656 .26564 .49928 .0095 .0086 .0121 .0071 .0010 -.0018 -.0009 |
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Mn2M2a .08817 .14513 .72576 .0070 .0055 .0115 .0039 -.0007 .0004 -.0012 |
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Mn3M2b .42027 .16786 .28292 .0076 .0077 .0086 .0063 -.0008 -.0007 .0002 |
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Mn4X1b .0266 .5028 .5130 .475 .0136 .029 .0057 .0083 -.0033 .0104 -.0033 |
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P1 .6195 .40115 .23241 .0074 .0039 .0131 .0053 .0013 .0009 -.0012 |
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P2 .0915 .88358 .73581 .0061 .0079 .0062 .0047 -.0002 .0026 -.0003 |
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P3 .2655 .28952 .50696 .0052 .0046 .0070 .0044 .0001 .0015 .0003 |
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O1 .4221 .3345 .2312 .0166 .0048 .0347 .0107 -.0014 .0020 -.0009 |
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O2 .0508 .9885 .6700 .0131 .0161 .0105 .0125 .0015 .0011 .0002 |
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O3 .1557 .6013 .3754 .0093 .0116 .0108 .0055 .0004 .0003 .0008 |
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O4 .1633 .3743 .4198 .0124 .0156 .0126 .0092 .0066 .0015 .0010 |
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O5 .4385 .0095 .3255 .0182 .0181 .0248 .0119 -.0130 .0019 -.0040 |
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O6 .3862 .3552 .6108 .0159 .0200 .0159 .0109 -.0098 -.0013 .0008 |
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O7 .2606 .8251 .6757 .0123 .0164 .0118 .0103 -.0003 .0075 -.0023 |
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O8 .1036 .1862 .2816 .0111 .0122 .0139 .0070 -.0054 .0004 -.0011 |
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O9 .4341 .2239 .4529 .0097 .0059 .0164 .0074 .0030 .0026 .0017 |
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O10 .0988 .2161 .5443 .0078 .0055 .0126 .0054 -.0028 .0017 .0003 |
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O11 .7645 .3466 .1508 .0120 .0074 .0169 .0128 -.0010 .0054 -.0044 |
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O12 .7266 .4102 .3660 .0143 .0164 .0159 .0094 .0017 -.0029 -.0002 |
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Pb2[B5O9]Br |
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Yakubovich O V, Mochenova N N, Dimitrova O V, Massa W |
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Acta Crystallographica E60 (2004) i127-i130 |
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Reinvestigation of the Pb2[B5O9]Br structure based on single-crystal data |
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_database_code_amcsd 0010437 |
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11.4935 11.4717 6.5297 90 90 90 Pnn2 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .25762 .04280 .00433 .01489 .0172 .0170 .0105 .0011 .0010 .0004 |
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Pb2 .02631 .23505 -.66205 .01614 .0187 .0179 .0118 -.0013 .0034 .0000 |
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B1 .2706 .3217 -.795 .008 |
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B2 .1803 .3009 -.146 .012 |
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B3 .2864 .2180 -.460 .010 |
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B4 .4556 .2354 -.683 .011 |
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B5 .2513 .4950 -.019 .009 |
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O1 .2376 .3135 -.5784 .0030 |
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O2 .2084 .4248 -.173 .0108 |
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O3 .2717 .2256 -.2448 .0079 |
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O4 .0686 .2753 -.2398 .017 |
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O5 .2790 .4487 -.835 .015 |
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O6 .3827 .2616 -.8357 .0092 |
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O7 .1785 .2698 -.9231 .0046 |
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O8 .4168 .2110 -.4921 .0090 |
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O9 .2339 .1103 -.5577 .0106 |
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Br1 0 0 -.9081 .0289 .0202 .0154 .0511 -.0011 0 0 |
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Br2 0 .5 -.6476 .0259 .0188 .0179 .0411 .0002 0 0 |
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Sakhaite |
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Yakubovich O V, Steele I M, Gavrilenko P G, Urusov V S |
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Crystallography Reports 50 (2005) 226-234 |
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Crystal structure of sakhaite from the Solongo deposit in connection with |
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the crystal chemical interpretation of the sakhaite-harkerite mineral series |
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Locality: Solongo deposit, Vitim Plateau, Buryatia, Zabaykalye, Russia |
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_database_code_amcsd 0012390 |
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14.679 14.679 14.679 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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Mg 0 .5 0 .8246 .0088 |
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Fe 0 .5 0 .1754 .0088 |
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Ca .125 .37706 .125 .0249 |
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C .25 .25 0 .062 |
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B -.0351 .2851 -.0351 .8774 .012 |
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Si -.0117 .2617 -.0117 .1226 .012 |
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Al .375 .375 -.125 .120 .06 |
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O1 .0059 .3603 .0059 .88 .0222 |
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O1' -.005 .370 -.005 .12 .0222 |
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O2 .2296 .3330 .0204 .5 .064 |
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O3 .442 .308 -.058 .120 .06 |
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Wat4 .350 .400 -.150 .102 .13 |
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Clhcl .350 .400 -.150 .102 .13 |
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Chabazite-K |
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Yakubovich O V, Massa W, Gavrilenko P G, Pekov I V |
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Crystallography Reports 50 (2005) 544-553 |
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Crystal structure of chabazite K |
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Locality: Khibiny alkaline massif, Kola Peninsula, Russia |
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Sample: T = 193 K |
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_database_code_amcsd 0012392 |
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13.831 13.831 15.023 90 90 120 R-3m |
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atom x y z occ |
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K1 2/3 1/3 .0613 .5502 |
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K2 2/3 1/3 .0268 .1164 |
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Na1 0 0 .0998 .354 |
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Na2 .6341 .31705 .0939 .052 |
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Ca .1166 -.1166 -.0379 .140 |
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Al .10485 .43831 .06199 .333 |
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Si .10485 .43831 .06199 .667 |
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O1 .42743 .213715 -.03306 |
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O2 .34846 0 0 |
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O3 .07040 .40373 1/6 |
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O4 .56780 .13559 -.04210 |
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Wat5 .343 .1715 .188 .314 |
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Wat6 .1380 0 0 .394 |
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Wat7 2/3 1/3 5/6 .036 |
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Wat8 .142 .071 .063 .162 |
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Wat9 .0900 -.0900 .1627 .284 |
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Wat10 .0186 -.1422 .1498 .328 |
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Wat11 1/3 .1965 1/6 .188 |
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Wat12 0 0 .067 .072 |
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Tveitite |
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Yakubovich O V, Massa W, Pekov I V, Gavrilenko P G |
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Crystallography Reports 52 (2007) 71-79 |
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Crystal structure of tveitite-(Y): fractionation of rare-earth elements |
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between positions and the variety of defects |
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Locality: Rov-Gora Mountain, West Keivy, Kola Peninsula, Russia |
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_database_code_amcsd 0012393 |
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17.020 17.020 9.679 90 90 120 R-3 |
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atom x y z occ Uiso |
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YA1 .87106 .01720 .82517 .883 .0105 |
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NaA1 .87106 .01720 .82517 .11 .0105 |
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CaA2 .76076 .03251 .16022 .841 .0141 |
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NdA2 .76076 .03251 .16022 .159 .0141 |
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CaA3 .73790 .89618 .49980 .716 .0110 |
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NaA3 .73790 .89618 .49980 .204 .0110 |
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HoA3 .73790 .89618 .49980 .080 .0110 |
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CaA4 0 0 .5 .092 .0169 |
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NaA4 0 0 .5 .074 .0169 |
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F1 .8716 .0188 .5855 .0176 |
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F2 .7325 .8969 .7449 .0173 |
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F3 .8902 .1570 .7483 .0148 |
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F4 .7553 .0365 .4113 .0165 |
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F5 .7503 .0331 .9058 .0181 |
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F6 .8044 .9184 .9981 .72 .0271 |
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F7 .8898 .9032 .7646 .71 .0350 |
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F8 .8593 .8765 .9171 .30 .018 |
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F9 0 0 .929 .06 .030 |
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F10 0 0 .750 .10 .021 |
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F11 .001 .029 .973 .06 .033 |
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Britvinite |
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Yakubovich O V, Massa W, Chukanov N V |
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Crystallography Reports 53 (2008) 206-215 |
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Crystal structure of britvinite [Pb7(OH)3F(BO3)2(CO3)][Mg4.5(OH)3(Si5O14)]: |
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A new layered silicate with an original type of silicon-oxygen networks |
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Locality: Varmland, Sweden |
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_database_code_amcsd 0012396 |
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9.3409 9.3579 18.8333 80.365 75.816 59.870 P-1 |
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atom x y z occ Uiso |
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Si1 .6638 .6431 .34874 .0149 |
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Si2 .3603 .2950 .34902 .0142 |
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Si3 .6753 .9600 .35497 .0147 |
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Si4 .3423 .6272 .35457 .0135 |
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Si5 .0107 .9466 .34929 .0132 |
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Mg1 .5 .5 .5 .0136 |
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Mg2 .8369 .1664 .4964 .0134 |
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Mg3 .1671 .1689 .4959 .0131 |
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Mg4 .8354 .4987 .4971 .0128 |
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Mg5 .4993 .8330 .5000 .0134 |
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Pb1 .06509 .53207 .23857 .952 .02045 |
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Pb1A .173 .653 .234 .020 .032 |
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Pb1B .973 .719 .236 .012 .032 |
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Pb2 .28960 .07376 .23590 .961 .01878 |
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Pb2A .406 .875 .235 .020 .032 |
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Pb2B .502 .973 .238 .012 .032 |
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Pb3 .82941 .30837 .23655 .958 .01878 |
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Pb3A .744 .191 .240 .016 .032 |
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Pb3B .631 .409 .241 .014 .032 |
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Pb4 .77275 .97209 .14948 .964 .0299 |
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Pb5 .4359 .6395 .1480 .60 .0279 |
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Pb5A .4405 .6609 .1383 .35 .0341 |
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Pb6 .836 .2432 .9967 .44 .0463 |
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Pb6A .9190 .2396 .0138 .202 .0318 |
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Pb6B .785 .280 .0043 .26 .042 |
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Pb6C .7228 .379 .0015 .053 .032 |
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Pb7 .1188 .3166 .0776 .433 .0521 |
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Pb7A .1397 .3622 .0772 .346 .0237 |
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Pb8 .5716 .0521 .9995 .283 .0302 |
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Pb8A .6098 .9712 .9857 .176 .0248 |
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C1 .783 .6505 .1168 .028 |
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B1 .1071 .9784 .1280 .022 |
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B2 .447 .315 .1284 .734 .013 |
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Si6 .4644 .3212 .0808 .266 .013 |
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O1 .6361 .6207 .4378 .0151 |
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O2 .4502 .6770 .0277 .046 |
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O3 .2322 .2934 .3054 .0211 |
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O4 .0331 .3816 .5564 .0156 |
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O5 .9680 .2829 .4432 .0132 |
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O6 .3665 .7153 .5560 .0154 |
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O7 .9717 .9504 .4385 .0151 |
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O8 .3071 .2874 .4375 .0140 |
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O9 .8351 .5024 .3064 .0221 |
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O10 .7005 .0494 .5553 .0149 |
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O11 .6361 .9507 .4430 .0148 |
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O12 .3047 .6156 .4422 .0135 |
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O13 .3748 .4629 .3202 .0219 |
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O14 .8677 .9271 .3216 .0233 |
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O15 .5075 .6496 .3310 .0214 |
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O16 .5487 .1418 .3226 .0204 |
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O17 .1873 .7824 .3220 .0223 |
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O18 .9177 .6512 .1166 .034 |
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O19 .0212 .1055 .3048 .0231 |
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O20 .7507 .0182 .8746 .036 |
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O21 .8245 .0065 .0289 .030 |
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O22 .6533 .8235 .3222 .0197 |
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O23 .8937 .1607 .8732 .028 |
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O24 .7797 .5148 .1155 .035 |
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O25 .6452 .7867 .1218 .037 |
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O26 .3023 .4579 .1222 .045 |
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O27 .5825 .3152 .1299 .039 |
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O28 .4502 .1720 .1273 .035 |
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O29 .9599 .1223 .1307 .034 |
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F1 .0789 .3118 .1942 .719 .0107 |
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F1a .101 .317 .1472 .281 .0107 |
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|
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Saleeite |
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Yakubovich O V, Steele I M, Atencio D, Menezes L A, Chukanov N V |
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Crystallography Reports 53 (2008) 764-770 |
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Crystal structure of the (Mg,Fe)[UO2(P,As)O4]2*10H2O solid solution- |
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a novel mineral variety of saleeite |
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Locality: Eduardo Mine, Galileia County, Minas Gerais, Brazil |
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_database_code_amcsd 0012411 |
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6.952 19.865 6.969 90 90.806 90 P2_1/n |
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atom x y z occ Uiso |
|
MgMg 0 .5 0 .810 .0123 |
|
FeMg 0 .5 0 .190 .0123 |
|
O1 .5057 .2029 .3410 .0131 |
|
O2 .5224 .2962 .0117 .0112 |
|
O3 .6069 .1999 .6932 .0136 |
|
O4 .5576 .1173 .0202 .0124 |
|
O5 .2236 .2012 .9749 .0130 |
|
O6 .8747 .2070 .0740 .0136 |
|
O7 .9031 .4964 .2733 .0161 |
|
O8 .7697 .5683 .9272 .0149 |
|
O9 .1704 .5808 .0676 .0163 |
|
O10 .5651 .4298 .3613 .0207 |
|
O11 .5255 .5854 .2373 .0163 |
|
Hl .708 .570 .031 .014 |
|
H2 .785 .609 .898 .014 |
|
H3 .620 .392 .373 .05 |
|
H4 .91 .525 .363 .08 |
|
H5 .111 .618 .070 .04 |
|
H6 .532 .415 .251 .05 |
|
H7 .264 .571 .142 .04 |
|
H8 .53 .561 .338 .14 |
|
H9 .57 .622 .29 .14 |
|
Hl0 .789 .481 .27 .08 |
|
U .54987 .20666 .01584 .00964 |
|
PP .05400 .25117 .02067 .670 .0087 |
|
AsP .05400 .25117 .02067 .330 .0087 |
|
|
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|
| |
|
Zwieselite |
|
Yakubovich O V, Simonov M A, Matvienko E N, Belov N V |
| |
Doklady Akademii Nauk SSSR 238 (1978) 576-579 |
|
The crystal structure of the synthetic finite Fe-term of the series triplite - |
|
zwieselite Fe2(PO4)F |
|
_database_code_amcsd 0012458 |
|
11.999 9.890 6.489 90 90 107.72 I2/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 .19092 .19415 .97691 .00823 .00633 .01038 .00304 .00304 .00076 |
|
Fe2 .09267 .44905 .14738 .00911 .00734 .00569 .00316 -.00088 -.00101 |
|
P .07663 .38279 .65836 .00468 .00569 .00506 .00228 .00000 .00000 |
|
O1 .0563 .4763 .8347 .01329 .01329 .00696 .00924 -.00038 -.00304 |
|
O2 .9614 .2669 .6079 .00899 .00747 .01177 .00101 -.00291 .00088 |
|
O3 .1709 .3137 .7161 .00810 .01329 .01025 .00861 .00202 .00228 |
|
O4 .1190 .4808 .4688 .01203 .00886 .00569 .00329 .00050 .00164 |
|
F .2664 .3727 .1444 .01633 .02913 .02431 -.00493 .00266 -.01557 |
|
|
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|
| |
|
Sakhaite |
|
Yakubovich O V, Egorov-Tismenko Y K, Simonov M A, Belov N V |
| |
Doklady Akademii Nauk SSSR 239 (1978) 1103-1106 |
|
Crystal structure of natural sakhaite Ca3Mg[BO3]2[CO3]*0.36H2O |
|
_database_code_amcsd 0012459 |
|
14.685 14.685 14.685 90 90 90 F4_132 |
|
atom x y z occ Biso |
|
Ca .2489 0 0 1.54 |
|
Mg .125 .125 .125 .2 |
|
B .351 .351 .351 1 |
|
C .636 .636 .636 .5 2 |
|
O1 .157 .045 .634 .5 2.7 |
|
O2 .265 .118 .127 1.7 |
|
Wat3 0 .5 0 .75 9 |
|
|
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|
| |
|
Simferite |
|
Yakubovich O V, Bairakov V V, Simonov M A |
| |
Doklady Akademii Nauk SSSR 307 (1989) 1119-1122 |
|
Crystal structure of simferite Li(Mg,Fe3+,Mn3+)2[PO4]2 |
|
_database_code_amcsd 0012480 |
|
4.7468 10.101 5.8992 90 90 90 Pbnm |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Li 0 0 0 .5 1.2 .009986 .002940 .010776 -.002086 -.002678 -.002937 |
|
Mg -.0242 .27780 .25 .5 .77 .008987 .001911 .005244 -.000261 0 0 |
|
Fe3+ -.0242 .27780 .25 .3 .77 .008987 .001911 .005244 -.000261 0 0 |
|
Mn3+ -.0242 .27780 .25 .2 .77 .008987 .001911 .005244 -.000261 0 0 |
|
P .4173 .09608 .25 .63 .006879 .001519 .004669 0 0 0 |
|
O1 .7357 .1084 .25 .99 .006990 .003161 .007902 -.000574 0 0 |
|
O2 .1809 .4520 .25 1.04 .013536 .001691 .008980 .000261 0 0 |
|
O3 .2763 .1683 .0462 1.06 .011761 .002965 .006825 .000782 -.000089 .001091 |
|
|
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|
| |
|
Bushmakinite |
| |
Yakubovich O V, Massa V, Pekov I V |
| |
Doklady Earth Sciences 382 (2002) 100-105 |
|
Crystal structure of the new mineral bushmakinite, |
|
Pb2{(Al,Cu)[PO4][(V,Cr,P)O4](OH)} |
|
Locality: Berezov gold ore deposit, Middle Urals, Russia |
|
Note: O2z changed to reproduce its bond lengths |
|
_database_code_amcsd 0012510 |
|
7.759 5.782 8.775 90 111.97 90 P2_1/m |
|
atom x y z occ Uiso |
|
Pb1 .2234 .25 .2624 .0334 |
|
Pb2 .7992 .25 .4038 .0316 |
|
AlM .5 0 0 .74 .0242 |
|
CuM .5 0 0 .26 .0242 |
|
VT1 .0698 .25 .8297 .52 .0189 |
|
CrT1 .0698 .25 .8297 .26 .0189 |
|
PT1 .0698 .25 .8297 .22 .0189 |
|
PT2 .4693 .25 .6703 .0195 |
|
O2 .272 .25 .548 .032 |
|
O3 .308 .25 .952 .028 |
|
O4 -.047 .25 .952 .030 |
|
O5 .008 .014 .706 .025 |
|
O6 .499 .026 .780 .024 |
|
O7 .607 .25 .577 .039 |
|
OH .665 .25 .070 .023 |
|
|
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|
| |
|
Tavorite |
|
Yakubovich O V, Urusov V S |
| |
Geochemistry International 35 (1997) 630-638 |
|
The structure and electron density of Fe2+ -bearing tavorite in relation to the |
|
genetic crystal chemistry of secondary phosphates of lithium pegmatites |
|
Locality: synthetic |
|
_database_code_amcsd 0012660 |
|
5.347 7.284 5.132 109.15 97.90 106.52 P-1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Li1 .6071 .182 .254 .385 1.4 .00915 .01868 .00910 .00704 .00968 .00331 |
|
Li2 .631 .295 .278 .115 1.2 |
|
Fe1 0 .5 0 1/3 .45 .00366 .00259 .00602 .00109 .00182 .00066 |
|
Fe2 0 0 0 1/3 .40 .00417 .00253 .00409 .00101 .00172 .00058 |
|
Fe3 0 .5 .5 1/3 .3 |
|
P .63897 .76670 .32444 .5 .41 .00376 .00319 .00386 .00117 .00182 .00091 |
|
O1 .6599 .8780 .1142 .5 .69 .00651 .00596 .00659 .00172 .00537 .00182 |
|
O2 .3413 .6600 .3107 .5 .71 .00396 .00536 .00784 .00047 .00279 .00091 |
|
O3 .9478 .2743 .1521 .5 .72 .00783 .00343 .01046 .00227 .00387 .00231 |
|
O4 .7879 .6122 .2662 .5 .85 .00966 .00632 .01046 .00548 .00505 .00372 |
|
O5 .2424 .0711 .3675 .5 .73 .00773 .00512 .00443 .00195 .00107 -.00024 |
|
H .04 .27 .32 .5 2.1 |
|
|
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|
| |
|
Hingganite-(Yb) |
|
Yakubovich O V, Matvinenko E N, Voloshin A V, Simonov M A |
| |
Kristallografiya 28 (1983) 457-460 |
|
The crystal structure of hingganite-(Yb), (Y0.51Yb0.36Ca0.13)Fe0.065Be[SiO4](OH) |
|
_database_code_amcsd 0014186 |
|
9.888 7.607 4.740 90 90.45 90 P2_1/a |
|
atom x y z occ Biso |
|
Y .33301 .1089 .9987 .51 .80 |
|
Yb .33301 .1089 .9987 .36 .80 |
|
Ca .33301 .1089 .9987 .13 .80 |
|
Fe 0 0 0 .13 .9 |
|
Be .335 .413 .448 .1 |
|
Si .0791 .2763 .5190 .33 |
|
O1 .1950 .347 .300 .5 |
|
O2 .1485 .109 .687 .6 |
|
O3 .0332 .412 .764 .5 |
|
O4 .4499 .284 .326 .5 |
|
OH5 .3305 .412 .786 .5 |
|
|
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|
| |
|
Makarochkinite |
| |
Yakubovich O V, Malinovskii Y A, Polyakov V O |
| |
Kristallografiya 35 (1990) 1388-1394 |
|
Crystal structure of makarochkinite |
|
Locality: From type locality, a granite pegmatite in mine 400 |
|
of the Il'menskii National Forest, Russia |
|
_database_code_amcsd 0014190 |
|
10.352 10.744 8.864 105.73 96.16 124.91 P-1 |
|
atom x y z occ Biso |
|
Ca1 .21707 .63163 .39356 .9 1.01 |
|
Na1 .21707 .63163 .39356 .1 1.01 |
|
Ca2 .65229 .60165 .37805 .85 1.12 |
|
Na2 .65229 .60165 .37805 .15 1.12 |
|
Fe3+1 0 0 .5 .80 .70 |
|
Ti1 0 0 .5 .10 .70 |
|
Mg1 0 0 .5 .10 .70 |
|
Fe3+2 0 .5 0 .90 .70 |
|
Ti2 0 .5 0 .10 .70 |
|
Fe2+3 .32197 .85966 .17432 .95 .68 |
|
Mg3 .32197 .85966 .17432 .05 .68 |
|
Fe2+4 .76900 .82155 .14411 .95 .77 |
|
Mg4 .76900 .82155 .14411 .05 .77 |
|
Fe2+5 .09463 .94084 .06155 .90 .69 |
|
Mg5 .09463 .94084 .06155 .10 .69 |
|
Fe2+6 .59473 .94052 .06206 .73 |
|
Fe3+7 .99571 .73865 .26034 .5 .72 |
|
Ti7 .99571 .73865 .26034 .5 .72 |
|
Si1 .46933 .23668 .33228 .4 .56 |
|
Be1 .46933 .23668 .33228 .5 .56 |
|
Al1 .46933 .23668 .33228 .1 .56 |
|
Si2 .98333 .23634 .34350 .8 .59 |
|
Al2 .98333 .23634 .34350 .2 .59 |
|
Si3 .78613 .34289 .24134 .7 .51 |
|
Al3 .78613 .34289 .24134 .3 .51 |
|
Si4 .27318 .33686 .22679 .5 .55 |
|
Be4 .27318 .33686 .22679 .5 .55 |
|
Si5 .64411 .94279 .44510 .55 |
|
Si6 .35651 .55814 .05077 .56 |
|
O1 .3492 .0654 .1644 .86 |
|
O2 .8573 .0658 .1729 .92 |
|
O3 .5547 .9554 .2940 .90 |
|
O4 .0183 .9348 .2672 1.29 |
|
O5 .2417 .8749 .3936 .85 |
|
O6 .7502 .8785 .3899 .87 |
|
O7 .4943 .1960 .4952 .86 |
|
O8 .9549 .7800 .4886 .91 |
|
O9 .8907 .3200 .3799 .91 |
|
O10 .3964 .3382 .3608 .80 |
|
O11 .6585 .1698 .0671 .93 |
|
O12 .1489 .1646 .0622 1.01 |
|
O13 .5266 .7101 .0393 .84 |
|
O14 .0669 .7348 .0644 1.24 |
|
O15 .2459 .6127 .1163 .85 |
|
O16 .7476 .6020 .1323 .85 |
|
O17 .3991 .4973 .1863 .82 |
|
O18 .9421 .5139 .2251 .80 |
|
O19 .1602 .3718 .3186 .90 |
|
O20 .6670 .3697 .3376 .84 |
|
|
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|
| |
|
Hingganite-(Y) |
|
Yakubovich O V, Matvienko E N, Voloshin A V, Simonov M A |
| |
Soviet Physics - Crystallography 28 (1983) 269-271 |
|
The crystal structure of hingganite-(Yb), (Y0.51TR0.36Ca0.13)*Fe0.065Be[SiO4](OH) |
|
Locality: amazonite pegmatites, Kola peninsula, Russia |
|
_database_code_amcsd 0015584 |
|
9.888 7.607 4.740 90 90.45 90 P2_1/a |
|
atom x y z occ Biso |
|
Y .33301 .1089 .9987 .51 .80 |
|
Yb .33301 .1089 .9987 .36 .80 |
|
Ca .33301 .1089 .9987 .13 .80 |
|
Si .0791 .2763 .5190 .33 |
|
Be .335 .413 .448 .1 |
|
Fe 0 0 0 .065 .9 |
|
O1 .1950 .347 .300 .5 |
|
O2 .1485 .109 .687 .6 |
|
O3 .0332 .412 .764 .5 |
|
O4 .4499 .284 .326 .5 |
|
OH .3305 .412 .786 .5 |
|
|
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|
| |
|
Clinokurchatovite |
|
Yakubovich O V, Yamnova N A, Shchedrin B M, Simonov M A, Belov N V |
| |
Soviet Physics Doklady 21 (1976) 294-295 |
|
Crystal structure of magnesium kurchatovite CaMg[B2O5] |
|
Locality: Siberia, Russia |
|
_database_code_amcsd 0015602 |
|
12.331 5.489 11.092 90 90 78.42 P2_1/b |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .5899 .3431 .3729 .58 .00114 .00539 .00097 -.00042 .00007 -.00021 |
|
Ca2 .0929 .3679 .3816 .61 .00104 .00555 .00103 -.00002 .00008 .00028 |
|
Mg1 .2629 .2475 .1278 .23 .00047 .00166 .00041 -.00003 -.00002 .00006 |
|
Mg2 .7643 .2459 .1278 .30 .00064 .00204 .00058 -.00013 .00002 -.00017 |
|
B1 .8271 .2101 .3833 .63 .00159 .00362 .00118 -.00035 .00023 .00063 |
|
B2 .3256 .2013 .3752 .63 .00139 .00407 .00129 -.00051 -.00006 -.00047 |
|
B3 -.0092 .3729 .1237 .63 .00132 .00509 .00109 -.00018 .00008 .00038 |
|
B4 .4894 .3521 .1198 .65 .00106 .00644 .00110 -.00051 .00008 .00010 |
|
O1 .4424 .1099 .3716 .68 .00087 .00427 .00195 -.00024 .00009 .00056 |
|
O2 .9432 .1308 .3906 .65 .00098 .00435 .00200 -.00015 -.00004 -.00054 |
|
O3 .4305 .1833 .0824 .59 .00099 .00457 .00127 -.00020 -.00005 -.00051 |
|
O4 .0949 .3187 .1692 .76 .00097 .00816 .00126 .00003 -.00016 -.00036 |
|
O5 .9332 .1971 .0941 .62 .00130 .00473 .00116 -.00044 .00005 -.00054 |
|
O6 .7739 .3992 .4557 .58 .00113 .00412 .00116 .00013 -.00007 .00025 |
|
O7 .7686 .0961 .3003 .59 .00109 .00470 .00117 -.00048 -.00013 .00019 |
|
O8 .2813 .3936 .3016 .58 .00128 .00346 .00117 -.00010 -.00019 .00016 |
|
O9 .2602 .0961 .4503 .55 .00105 .00423 .00121 -.00038 .00023 -.00009 |
|
O10 .5954 .2873 .1585 .73 .00098 .00787 .00124 -.00004 -.00010 -.00024 |
|
|
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|
| |
|
Keiviite-(Yb) |
|
Yakubovich O V, Simonov M A, Voloshin A V, Pakhomovsky Y A |
| |
Soviet Physics Doklady 31 (1986) 930-932 |
|
Crystal structure of keivite Yb2[Si2O7] |
|
Locality: Kola Peninsula, Russia |
|
_database_code_amcsd 0015614 |
|
4.715 8.870 6.805 90 102.01 90 A2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Yb 0 .80653 .5 .71 .53 .007523 .001938 .003442 0 .001059 0 |
|
Lu 0 .80653 .5 .11 .53 .007523 .001938 .003442 0 .001059 0 |
|
Er 0 .80653 .5 .08 .53 .007523 .001938 .003442 0 .001059 0 |
|
Tm 0 .80653 .5 .04 .53 .007523 .001938 .003442 0 .001059 0 |
|
Y 0 .80653 .5 .03 .53 .007523 .001938 .003442 0 .001059 0 |
|
Dy 0 .80653 .5 .02 .53 .007523 .001938 .003442 0 .001059 0 |
|
Ho 0 .80653 .5 .01 .53 .007523 .001938 .003442 0 .001059 0 |
|
Si .4127 .5 .7188 .76 .007875 .002320 .005079 0 .003095 0 |
|
O1 .5 .5 .5 1.5 .018807 .006673 .003386 0 .002443 0 |
|
O2 .716 .5 .881 .9 .011754 .002224 .006772 0 .003258 0 |
|
O3 .220 .6506 .735 1.1 .015281 .002542 .007900 .001833 .004887 .000423 |
|
|
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|
| |
|
Arrojadite |
|
Yakubovich O V, Matviyenko Y N, Simonov M A, Melnikov O K |
| |
Vestnik Moskovskogo Universiteta Geologiya 41 (1986) 36-47 |
|
The crystalline structure of synthetic Fe3+-arrojadites with |
|
the idealized formula K2Na5Fe2+14Fe3+(PO4)12(OH)2 |
|
Locality: synthetic |
|
Note: the number of errors and/or typos in this paper is large |
|
_database_code_amcsd 0015708 |
|
16.53 10.084 24.64 90 105.75 90 C2/c |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .51 |
|
Fe2 .39086 .9858 .85696 .88 |
|
Fe3 .53328 .2566 .40047 .74 |
|
Fe4 .02187 .2523 .40101 1.03 |
|
Fe5 .29910 .3005 .14731 .97 |
|
Fe6 .21735 .4969 .26753 1.10 |
|
Fe7 .2191 .2077 .34131 .84 .96 |
|
Fe8 .2732 .1081 .0192 .60 1.17 |
|
Fe9 .2254 .2921 .4773 .40 .95 |
|
Fe10 .2108 .2395 .3428 .16 1.0 |
|
Fe11 .2566 .139 .0112 .09 1.4 |
|
P1 .1279 .2544 .0389 .73 |
|
P2 .3696 .2770 .2875 .70 |
|
P3 .1467 .2064 .2035 .92 |
|
P4 .3932 .2287 .4514 .89 |
|
P5 .1309 .0388 .4213 .76 |
|
P6 .3809 .9933 .1316 .75 1.05 |
|
P7 .4214 .0095 .3238 .25 .7 |
|
Na1 0 .5 0 2.4 |
|
Na2 .1229 .9876 .1218 .70 2.7 |
|
Na3 .4733 .186 .2240 .32 2.9 |
|
Na4 .2902 .032 .0449 .25 1.2 |
|
Na5 .3304 .481 .3891 .30 1.3 |
|
Na6 .25 .25 .5 .28 2.3 |
|
K1 0 .0087 .25 2.82 |
|
K2 0 .318 .25 .36 4.1 |
|
K3 .5 .059 .25 .36 3.1 |
|
O1 .2364 .4979 .1419 1.1 |
|
O2 .3598 .1241 .2896 1.7 |
|
O3 .0607 .1621 .1670 1.6 |
|
O4 .3940 .1833 .0207 1.2 |
|
O5 .1500 .3586 .2066 1.3 |
|
O6 .0989 .3168 .4883 1.5 |
|
O7 .4529 .3181 .3285 1.3 |
|
O8 .1277 .1554 .3798 1.0 |
|
O9 .0297 .4399 .3686 1.4 |
|
O10 .4498 .3519 .4491 .7 |
|
O11 .2251 .2603 .0610 1.1 |
|
O12 .0494 .0615 .4402 1.0 |
|
O13 .1602 .1470 .2620 2.0 |
|
O14 .1024 .1082 .0363 .9 |
|
O15 .0848 .3337 .0758 1.0 |
|
O16 .3888 .1434 .1386 1.2 |
|
O17 .1894 .4668 .4247 .75 2.4 |
|
O18 .1496 .4269 .3223 1.9 |
|
O19 .2170 .1541 .1783 1.6 |
|
O20 .3761 .4027 .1059 1.0 |
|
O21 .3017 .2616 .4223 1.5 |
|
O22 .2093 .0511 .4711 1.9 |
|
O23 .3670 .3238 .2284 1.4 |
|
O24 .4308 .1245 .4195 1.2 |
|
O25 .2968 .3430 .3069 1.4 |
|
OH26 .473 .024 .2292 .25 3.5 |
|
|
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|
| |
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