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Jaffeite |
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Yamnova N A, Sarp K, Egorov-Tismenko Y K, Pushcharovskii D Y |
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Crystallography Reports 38 (1993) 464-467 |
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Crystal structure of jaffeite |
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Locality: metamorphic rocks, Kombat region, Namibia |
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_database_code_amcsd 0012342 |
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10.035 10.035 7.499 90 90 120 P3 |
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atom x y z Biso |
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Ca1 .6689 .0455 -.0121 .07 |
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Ca2 .6665 .0426 .4987 1.0 |
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Ca3 .0492 .3886 .2413 .7 |
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Ca4 .0397 .3738 .7431 1.5 |
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Si1 2/3 1/3 .7106 .70 |
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Si2 2/3 1/3 .2658 1.23 |
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Si3 1/3 2/3 .0246 .61 |
|
Si4 1/3 2/3 .4609 .19 |
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O1 2/3 1/3 .500 3.1 |
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O2 1/3 2/3 .254 2.3 |
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O3 .5960 .147 .229 .9 |
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O4 .5910 .1475 .765 1.3 |
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O5 .1592 .5556 -.023 .5 |
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O6 .1564 .5594 .519 1.0 |
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Oh7 .2229 .3028 .256 .5 |
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Oh8 .2087 .2681 .742 1.8 |
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Oh9 .9278 .2062 .003 .8 |
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Oh10 .9278 .2072 .4933 1.1 |
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H1 .152 .158 .733 4.5 |
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H2 .158 .004 .003 4.5 |
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H3 .167 .014 .506 4.5 |
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H4 .148 .161 .231 4.5 |
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Jarandolite |
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Yamnova N A, Egorov-Tismenko Y K, Malinko S V, Pushcharovskii D Y, Dorokhova G I |
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Crystallography Reports 39 (1994) 991-993 |
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Crystal structure of a new natural calcium hydroborate Ca[B3O4(OH)3] |
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Locality: Belgrade, Serbia, Yugoslavia |
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_database_code_amcsd 0012346 |
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8.386 8.142 7.249 90 98.33 90 P2_1/a |
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atom x y z Biso |
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Ca .88831 .20828 .07616 .68 |
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B1 .6681 .0390 .3110 .56 |
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B2 .1132 .1480 .7794 .62 |
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B3 .2169 .1918 .4853 .63 |
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Oh1 .6183 .2230 .9246 .72 |
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O2 .2546 .0447 .8317 .64 |
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O3 .7406 .2073 .3394 .77 |
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Oh4 .4944 .0555 .2452 .70 |
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Oh5 .9640 .0463 .7963 .89 |
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O6 .1050 .2244 .5980 .87 |
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O7 .3073 .0505 .5092 .71 |
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H1 .435 .059 .334 2.7 |
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H2 .897 .040 .699 3.7 |
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H3 .586 .126 .870 7.0 |
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Intersilite |
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Yamnova N A, Egorov-Tismenko Y K, Khomyakov A P |
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Crystallography Reports 41 (1996) 239-244 |
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Crystal structure of a new natural (Na,Mn,Ti)-phyllosilicate |
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Locality: Aluaiv, Lovozero alkaline massif, Kola peninsula, Russia |
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_database_code_amcsd 0012349 |
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13.033 18.717 12.264 90 99.62 90 I2/m |
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atom x y z occ Biso |
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Mn .5 .5859 0 .94 1.02 |
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Fe .5 .5859 0 .04 1.02 |
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Ca .5 .5859 0 .02 1.02 |
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Ti 0 .0842 0 .75 2.21 |
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Nb 0 .0842 0 .25 2.21 |
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Si1 .2299 .0818 .1436 .72 |
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Si2 .6973 .4179 .2005 .52 |
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Si3 .7188 .6853 .0202 .62 |
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Si4 .1745 .3084 .1869 1.73 |
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Si5 .7929 .1602 .0741 .66 |
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Na1 0 .2581 0 2.8 |
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Na2 .0309 .1695 .2567 1.6 |
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Na3 .9745 0 .7478 1.4 |
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Na4 .5 .2283 0 4.0 |
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Na5 .6929 0 .5554 .25 6.3 |
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K5 .6929 0 .5554 .25 6.3 |
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Na6 .6253 0 .0634 .55 4.3 |
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K6 .6253 0 .0634 .20 4.3 |
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OH1 .9292 0 .0631 1.9 |
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O2 .2744 0 .1452 1.4 |
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Wat3 .913 0 .542 3.3 |
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O4 .1086 .0866 .1441 1.3 |
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O5 .5733 .4106 .1640 .9 |
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O6 .3975 .3306 .0367 1.8 |
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O7 .9163 .1641 .0723 1.4 |
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O8 .2663 .1199 .0379 1.4 |
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Wat9 .554 .2049 .188 7.4 |
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O10 .7626 .1135 .1761 1.2 |
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O11 .1953 .3165 .0612 1.6 |
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O12 .2403 0 .7035 .8 |
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O13 0 .400 0 10.0 |
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O14 .2974 .1150 .2530 2.2 |
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O15 .7593 .3746 .1159 1.0 |
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O16 .7319 .2354 .0794 1.6 |
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O17 .75 .25 .75 8.5 |
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OH18 .0565 .2943 .1823 6.7 |
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Wat19 .5 .1028 0 9.9 |
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Wat20 .582 0 .688 5.9 |
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Perraultite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V |
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Crystallography Reports 43 (1998) 401-410 |
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Crystal structure of perraultite from the coastal region of the Sea of Azov |
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Locality: Sea of Azov, Mariupol massif, Ukraine |
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_database_code_amcsd 0012356 |
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10.731 13.841 20.845 90 95.06 90 C2 |
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atom x y z occ Biso |
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BaA1 0 .0265 0 .68 |
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BaA2 0 .5666 0 .5 .70 |
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KA2 0 .5666 0 .4 .70 |
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BaA3 .7603 .7809 .4996 .5 .93 |
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KA3 .7603 .7809 .4996 .4 .93 |
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NaA4 0 .542 .5 .70 |
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NaA5 0 .036 .5 .5 .97 |
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CaA5 0 .036 .5 .5 .97 |
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NaA6 .252 .776 .0025 .75 .88 |
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CaA6 .252 .776 .0025 .25 .88 |
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FeM1 .8729 .0344 .2554 1.43 |
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MnM2 .8759 .2712 .2446 1.46 |
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FeM3 .8776 .5252 .2558 .97 |
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MnM4 .8735 .7768 .2447 .8 .77 |
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ZrM4 .8735 .7768 .2447 .15 .77 |
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FeM4 .8735 .7768 .2447 .05 .77 |
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MnM5 .1236 .4158 .2533 .9 1.35 |
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FeM6 .1194 .8963 .2422 .65 |
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MnM7 .1214 .1487 .2470 .44 |
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MnM8 .1227 .6536 .2498 .97 |
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Ti1 .7420 .0102 .4041 .90 |
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Ti2 .7229 .5433 .3972 .70 |
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Ti3 .0157 .2512 .1016 .92 .32 |
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Nb3 .0157 .2512 .1016 .08 .32 |
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Ti4 .0151 .7930 .1014 .92 .19 |
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Nb4 .0151 .7930 .1014 .08 .19 |
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Si1 .9739 .1739 .3803 1.0 |
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Si2 .9799 .6550 .3797 1.2 |
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Si3 .2587 .4184 .1174 .6 |
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Si4 .2890 .9246 .1201 .9 |
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Si5 .280 .1364 .1204 .7 |
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Si6 .255 .6332 .1195 1.5 |
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Si7 .984 .3977 .3847 .8 |
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Si8 .980 .8808 .3788 1.0 |
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OH1 0 .799 0 .8 |
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OH2 .034 .023 .2058 .5 1.2 |
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F2 .034 .023 .2058 .5 1.2 |
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OH3 .200 .791 .2933 .5 1.3 |
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F3 .200 .791 .2933 .5 1.3 |
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O4 .971 .398 .3049 .8 |
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OH5 0 .235 0 1.1 |
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O6 .267 .409 .195 1.2 |
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O7 .967 .1565 .3051 1.3 |
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O8 .285 .649 .196 .5 |
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O9 .297 .137 .202 1.5 |
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O10 .152 .893 .087 1.2 |
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O11 .391 .3907 .0857 1.3 |
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O12 .967 .644 .298 1.5 |
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O13 .290 .9073 .1978 1.4 |
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OH14 .039 .537 .2062 .5 1.9 |
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F14 .039 .537 .2062 .5 1.9 |
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O15 .962 .898 .3026 .8 |
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OH16 .7652 .0084 .5030 .5 |
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OH17 .717 .779 .2963 .5 1.2 |
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F17 .717 .779 .2963 .5 1.2 |
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O18 .383 .2045 .0840 1.0 |
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O19 .726 .031 .3084 1.4 |
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O20 .024 .791 .1831 1.0 |
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O21 .144 .700 .0847 .9 |
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O22 .033 .268 .1899 .5 |
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O23 .710 .523 .3133 1.4 |
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O24 .327 .027 .1000 .6 |
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O25 .854 .644 .4197 1.7 |
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O26 .606 .955 .4159 1.6 |
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O27 .123 .633 .4203 1.5 |
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O28 .857 .894 .4164 1.2 |
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O29 .378 .843 .0878 1.6 |
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O30 .887 .105 .4154 2.3 |
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O31 .092 .107 .4136 1.6 |
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O32 .603 .437 .4139 1.7 |
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O33 .148 .3460 .0855 .6 |
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O34 .137 .1516 .0872 .4 |
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O35 .867 .451 .4133 .6 |
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O36 .209 .523 .0981 1.2 |
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O37 .036 .282 .3988 1.9 |
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O38 .022 .768 .4005 1.8 |
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O39 .390 .649 .0886 1.1 |
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Litvinskite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Ekimenkova I A |
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Crystallography Reports 46 (2001) 190-193 |
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Crystal structure of litvinskite: A new natural member of the lovozerite group |
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Locality: Alluaiv mountain, Lovozero massif, Kola Peninsula, Russia |
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_database_code_amcsd 0012370 |
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10.589 10.217 7.355 90 92.91 90 Cm |
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atom x y z occ Biso |
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NaA1 .003 0 .497 .78 4.4 |
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NaA2 .754 .252 -.004 .77 4.1 |
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KA2 .754 .252 -.004 .005 4.1 |
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WatA2 .754 .252 -.004 .225 4.1 |
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NaC .747 0 .254 .19 4.2 |
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MnC .747 0 .254 .14 4.2 |
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CaC .747 0 .254 .01 4.2 |
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FeC .747 0 .254 .01 4.2 |
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ZrM 0 0 0 .96 2.70 |
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TiM 0 0 0 .01 2.70 |
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HfM 0 0 0 .01 2.70 |
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Si1 .4905 .2203 .2866 .97 3.15 |
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Al1 .4905 .2203 .2866 .03 3.15 |
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Si2 .2900 0 .2614 .97 3.3 |
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Al2 .2900 0 .2614 .03 3.3 |
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Si3 .5117 .2271 .7124 .97 2.8 |
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Al3 .5117 .2271 .7124 .03 2.8 |
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Si4 .7160 0 .7298 .97 2.7 |
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Al4 .7160 0 .7298 .03 2.7 |
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O1 .179 0 .109 5.1 |
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O2 .372 .1311 .238 5.8 |
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O3 -.005 .245 .504 5.5 |
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O4 .044 .142 .809 6.2 |
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OH5 .381 .151 .765 8.5 |
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OH6 .235 0 .471 7.0 |
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O7 .810 0 .904 5.2 |
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O8 .623 .121 .750 6.0 |
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O9 .961 .1435 .178 5.1 |
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OH10 .618 .157 .220 5.7 |
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OH11 .780 0 .543 5.3 |
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Lovozerite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V |
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Crystallography Reports 46 (2001) 937-941 |
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Refined crystal structure of lovozerite Na2CaZr[Si6O12(OH,O)6]*H2O |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0012374 |
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10.18 10.18 13.13 90 90 120 R3 |
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atom x y z occ Biso |
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NaA .341 .172 .166 .73 4.3 |
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KA .341 .172 .166 .03 4.3 |
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CaC 0 0 .742 .35 6.2 |
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NaC 0 0 .742 .20 6.2 |
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MnC 0 0 .742 .08 6.2 |
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ZrM 0 0 0 .80 2.9 |
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FeM 0 0 0 .14 2.9 |
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TiM 0 0 0 .03 2.9 |
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HfM 0 0 0 .03 2.9 |
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Si1 .4829 .5172 .2208 3.3 |
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Si2 .1835 .3696 .0952 2.2 |
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O1 .447 .224 -.003 7.3 |
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O2 .555 .424 .248 .4 6.5 |
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OH2 .555 .424 .248 .6 6.5 |
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OH3 .208 .104 .325 3.1 |
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O4 .336 .433 .159 8.8 |
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O5 .101 .184 .091 3.1 |
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O6 .601 .667 .161 4.9 |
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WatB .002 .462 .006 .3 4.4 |
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|
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Tisinalite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Shchegol'kova L V |
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Crystallography Reports 48 (2003) 551-556 |
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Crystal structure of tisinalite Na2(Mn,Ca)1-x(Ti,Zr,Nb,Fe3+)[Si6O8(O,OH)10] |
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Locality: Khibiny massif, Kola Peninsula, Russia |
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_database_code_amcsd 0012385 |
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10.036 10.036 12.876 90 90 120 P-3 |
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atom x y z occ Uiso |
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NaA1 .5 .0 .5 .68 .0205 |
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NaA2 .3352 .1681 .1647 .70 .0473 |
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MnC1 1/3 2/3 .9174 .23 .073 |
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CaC1 1/3 2/3 .9174 .08 .073 |
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MnC2 1/3 2/3 .4228 .17 .029 |
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CaC2 1/3 2/3 .4228 .09 .029 |
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MnC3 0 0 .7570 .23 .047 |
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CaC3 0 0 .7570 .02 .047 |
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TiM1 0 0 0 .64 .0350 |
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Fe3+M1 0 0 0 .36 .0350 |
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TiM2 1/3 2/3 .6667 .38 .0189 |
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ZrM2 1/3 2/3 .6667 .21 .0189 |
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NbM2 1/3 2/3 .6667 .20 .0189 |
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Si1 .6385 .81932 .1032 .0314 |
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Si2 .8487 .6975 .4349 .0296 |
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Si3 .9701 .4849 .7679 .0281 |
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O1 .9118 .8194 .9092 .066 |
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O2 .5138 .7612 .5758 .054 |
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O3 .5681 .1517 .2440 .065 |
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OH4 .8967 .7853 .3252 .077 |
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OH5 .8858 .4408 .6573 .073 |
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OH6 .5509 .7757 -.0069 .064 |
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O7 .7391 .7398 .5004 .076 |
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O8 -.0746 .3356 .8344 .082 |
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O9 .5874 .6641 .1672 .082 |
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Frolovite |
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Egorov-Tismenko Y K, Gushchina A E, Shashkin D N, Simonov M A, Belov N V |
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Doklady Akademii Nauk SSSR 202 (1972) 78-80 |
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The crystal structure of frolovite CaB2O4(H2O)4 = Ca(B(OH)4)2 |
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_database_code_amcsd 0012451 |
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7.80 5.70 7.95 108.5 101.5 108.5 P-1 |
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atom x y z Biso |
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Ca .238 .016 .189 .60 |
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B1 .028 .407 .234 .84 |
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B2 .448 .326 .712 .31 |
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OH1 .065 .703 .299 .71 |
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OH2 .085 .297 .067 .62 |
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OH3 .141 .367 .385 .81 |
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OH4 .186 .783 .832 .83 |
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OH5 .242 .143 .682 .91 |
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OH6 .426 .738 .162 .87 |
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OH7 .470 .231 .528 .51 |
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OH8 .488 .618 .810 .76 |
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|
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Chkalovite |
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Simonov M A, Egorov-Tismenko Y K, Belov N V |
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Doklady Akademii Nauk SSSR 225 (1975) 1319-1322 |
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Utochnennaya kristallicheskaya struktura chkalovita Na2Be[Si2O6] |
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_database_code_amcsd 0012452 |
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21.129 6.881 21.1880 90 90 90 Fdd2 |
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atom x y z Biso |
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Na1 0 0 .5116 1.04 |
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Na2 0 0 .1402 .95 |
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Na3 .1732 .0047 .0306 .87 |
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Na4 .1582 .0112 .6646 .74 |
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Be1 .1685 .018 .8259 .39 |
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Be2 0 0 .3649 .53 |
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Si1 0 0 0 .16 |
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Si2 0 .5 .1601 .14 |
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Si3 .1500 .0124 .1754 .15 |
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Si4 .1837 .5068 .0118 .15 |
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O1 .0143 .1886 .7076 .51 |
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O2 .1111 .0852 .1154 .50 |
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O3 .1890 .2014 .2038 .53 |
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O4 .1509 .2050 .4816 .48 |
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O5 .2226 .0697 .5728 .42 |
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O6 .1883 .1997 .8703 .42 |
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O7 .1167 .0843 .7713 .41 |
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O8 .0179 .1883 .0406 .38 |
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O9 .0546 .0808 .4128 .41 |
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|
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Uralborite |
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Simonov M A, Egorov-Tismenko Y K, Belov N V |
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Doklady Akademii Nauk SSSR 234 (1977) 822-825 |
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Accurate crystal structure of uralborite, Ca2[B4O4(OH)8] |
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_database_code_amcsd 0012456 |
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6.927 9.836 12.331 90 90 97.81 P2_1/n |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .30116 .23861 .74017 .65 .003291 .001685 .001134 .000037 .000000 -.000021 |
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Ca2 .28021 .86440 .59960 .62 .003291 .001711 .000986 .000037 -.000118 -.000062 |
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B1 .2575 .3361 .9924 .68 .003344 .002080 .001069 .000523 .000000 .000083 |
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B2 .1757 .5203 .8475 .62 .003397 .001474 .001118 .000374 .000414 .000312 |
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B3 .3146 .7657 .8350 .67 .003503 .001948 .001118 .000299 .000000 .000083 |
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B4 .4008 .5956 .6953 .67 .003503 .001474 .001348 .000374 -.000118 .000166 |
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O1 .1320 .4077 .9256 .76 .002973 .002343 .001430 -.000224 -.000325 .000770 |
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O2 .4124 .2770 .9297 .78 .004087 .002396 .001233 .000561 .000295 -.000333 |
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O3 .2439 .6493 .9047 .62 .004140 .001422 .000888 -.000299 .000177 .000000 |
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O4 .4261 .8772 .9004 .85 .004618 .001975 .001480 -.000374 -.000355 -.000229 |
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O5 .0924 .0649 .8486 .76 .003291 .001896 .001677 .000561 -.000798 .000062 |
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O6 .1475 .8230 .7806 .73 .003822 .001948 .001266 .000636 -.000148 .000187 |
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O7 .3166 .4861 .7661 .63 .003450 .001343 .001167 .000000 .000355 .000146 |
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O8 .4445 .7279 .7510 .62 .003344 .001343 .001348 -.000075 .000591 -.000042 |
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O9 .4836 .0369 .7072 .67 .002973 .001764 .001398 .000262 .000502 .000000 |
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O10 .2686 .6129 .6011 1.04 .005945 .002922 .001480 .000598 .000857 .000354 |
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O11 .1501 .0745 .5803 .87 .004034 .002659 .001381 .000486 .000768 .000811 |
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O12 .3619 .2821 .5460 .87 .005308 .002027 .001348 -.000710 -.000177 -.000749 |
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H1 .135 .905 .810 3.8 |
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H2 .030 .084 .582 4.6 |
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H3 .054 .288 .475 3.1 |
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H4 .018 .506 .268 5.1 |
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H5 .154 .590 .448 6.5 |
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H6 .095 .087 .906 6.0 |
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H7 .025 .241 .050 5.7 |
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H8 .191 .540 .594 8.2 |
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|
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| |
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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 |
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Crystal structure of natural sakhaite Ca3Mg[BO3]2[CO3]*0.36H2O |
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_database_code_amcsd 0012459 |
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14.685 14.685 14.685 90 90 90 F4_132 |
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atom x y z occ Biso |
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Ca .2489 0 0 1.54 |
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Mg .125 .125 .125 .2 |
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B .351 .351 .351 1 |
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C .636 .636 .636 .5 2 |
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O1 .157 .045 .634 .5 2.7 |
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O2 .265 .118 .127 1.7 |
|
Wat3 0 .5 0 .75 9 |
|
|
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| |
|
Natisite |
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Egorov-Tismenko Y K, Simonov M A, Belov N V |
| |
Doklady Akademii Nauk SSSR 240 (1978) 78-80 |
|
The refinement of the crystal structure of the synthetic sodium titanosilicate |
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Na2(TiO)[SiO4] |
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Note: B11(Na) corrected |
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_database_code_amcsd 0012461 |
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6.485 6.485 5.0987 90 90 90 P4/nmm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na .25 .25 .5 1.03 .006301 .006301 .009520 .000892 .002571 .002571 |
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Ti .5 0 .9345 .20 .000951 .000951 .002693 0 0 0 |
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Si 0 0 0 .23 .000832 .000832 .003462 0 0 0 |
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O1 .2060 0 .8168 .52 .002259 .003032 .006347 0 0 .000227 |
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O2 .5 0 .269 .73 .005826 .005826 .003270 0 0 0 |
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Arctite |
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Sokolova E V, Yamnova N A, Egorov-Tismenko Y K, Khomyakov A P |
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Doklady Akademii Nauk SSSR 274 (1984) 78-83 |
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The crystal structure of a new phosphate of Na,Ca and Ba: (Na5Ca)Ca6Ba(PO4)6F3 |
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_database_code_amcsd 0012475 |
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14.366 14.366 14.366 28.58 28.58 28.58 R-3m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .3130 .3130 .7828 5/6 .00521 .00521 .00697 -.00271 -.00243 -.00243 |
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Ca1 .3130 .3130 .7828 1/6 .00521 .00521 .00697 -.00271 -.00243 -.00243 |
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Ca .44308 .44308 .9283 .00535 .00535 .00467 -.00210 -.00223 -.00223 |
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Ba 0 0 0 .00474 .00474 .00474 -.00216 -.00216 -.00216 |
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P1 .67541 .67541 .67541 .00494 .00494 .00494 -.00230 -.00230 -.00230 |
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P2 .20725 .20725 .20725 .00386 .00386 .00386 -.00169 -.00169 -.00169 |
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P3 .08372 .08372 .08372 .00386 .00386 .00386 -.00176 -.00176 -.00176 |
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O1 .1207 .1207 .1207 .01151 .01151 .01151 -.00541 -.00541 -.00541 |
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O2 .1900 .1900 .8345 .00684 .00684 .00210 -.00379 -.00121 -.00121 |
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O3 .1938 .1938 .5445 .00731 .00731 .00514 -.00474 -.00223 -.00223 |
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O4 .2450 .2450 .2450 .01558 .01558 .01558 -.00745 -.00745 -.00745 |
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O5 .3621 .3621 .3621 .00948 .00948 .00948 -.00453 -.00453 -.00453 |
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O6 .3146 .3146 .9599 .00968 .00968 .00304 -.00406 -.00203 -.00203 |
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F1 .5 .5 .5 .00474 .00474 .00474 -.00216 -.00216 -.00216 |
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F2 .42926 .42926 .42926 .00860 .00867 .00860 -.00406 -.00406 -.00406 |
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Kapustinite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V, Shchegol'kova L V |
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Doklady Akademii Nauk SSSR 396 (2004) 680-685 |
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Crystal structure of kapustinite Na5.5Mn0.25Zr[Si6O16(OH)2] - a new mineral of |
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the lovozerite group |
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_database_code_amcsd 0012498 |
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10.69 10.31 7.407 90 92.4 90 C2/m |
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atom x y z occ Biso |
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NaA1 0 0 .5 .96 2.8 |
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NdA1 0 0 .5 .04 2.8 |
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NaA2 .25 .25 0 .97 2.3 |
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NdA2 .25 .25 0 .03 2.3 |
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NaB1 0 .5 0 .75 2.4 |
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NaB2 .25 .25 .5 .82 2.5 |
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ZrC .2508 0 .7471 .13 1.1 |
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MnC .2508 0 .7471 .12 1.1 |
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ZrM 0 0 0 .65 1.10 |
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TiM 0 0 0 .05 1.10 |
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Si1 .4911 .2259 .2829 1.30 |
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Si2 .2853 0 .2664 1.32 |
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O1 .814 0 .921 .5 2.9 |
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OH1 .814 0 .921 .5 2.9 |
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O2 .785 0 .557 2.3 |
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O3 .624 .1234 .756 2.7 |
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O4 .052 .139 .808 2.5 |
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O5 .616 .168 .213 .5 3.1 |
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OH5 .616 .168 .213 .5 3.1 |
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O6 0 .249 .5 2.6 |
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Pentahydroborite |
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Kazanskaya E V, Chemodina T N, Egorov-Tismenko Y K, Simonov M A, Belov N V |
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Soviet Physics - Crystallography 22 (1977) 35-36 |
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Refined crystal structure of pentahydroborite Ca(B2O(OH)6)*(H2O)2 |
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_database_code_amcsd 0015573 |
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7.845 6.525 8.124 111.62 111.19 73.44 P-1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .0003 .4034 .2346 .005351 .004276 .003919 -.000988 .001536 .001331 |
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B1 .681 .377 .847 .004339 .006308 .004301 -.001163 .000480 .000000 |
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B2 .003 .153 .798 .004821 .006308 .002867 -.001163 .000480 .000000 |
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O4 .8543 .3502 .8084 .004821 .005607 .008602 .000581 .002400 .002894 |
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O1 .0589 .0655 .3095 .006749 .005607 .006690 .000116 .000480 .002894 |
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O2 .1155 .1430 .9854 .006267 .009813 .004779 -.001744 .000480 .002894 |
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O3 .1143 .2010 .7037 .005785 .009112 .006690 -.002325 .002400 .002315 |
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O5 .7180 .2989 .0088 .005785 .009112 .003823 .001744 .000480 .003473 |
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O6 .5378 .2593 .6873 .004339 .010514 .005257 -.001163 .000000 .001158 |
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O7 .4050 .3798 .1164 .003856 .007009 .008602 .001163 .001920 .002315 |
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O8 .7925 .4912 .4449 .004339 .011916 .005734 -.001163 .000000 .002894 |
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O9 .5900 .1399 .3530 .011087 .013318 .010035 .001163 .003840 .004630 |
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H1 .089 .078 .436 8 |
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H2 .166 .022 .989 12 |
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H3 .764 .904 .282 17 |
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H4 .614 .274 .053 8 |
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H5 .756 .355 .421 9 |
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H6 .700 .603 .400 9 |
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H7 .311 .324 .053 5 |
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H8 .470 .873 .301 8 |
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H9 .567 .186 .477 5 |
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H10 .530 .239 .277 4 |
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Nifontovite |
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Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V |
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Soviet Physics Doklady 23 (1978) 159-161 |
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The hydrogen bonds in the crystal structure of the niphontovite |
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Ca2/B5O3(OH)6/2*2H2O |
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_database_code_amcsd 0015605 |
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13.119 13.445 9.526 90 90 118.40 B2/b |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 0 .25 .24378 .51 .000788 .000965 .001543 .000421 0 0 |
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Ca2 .33830 .57045 .90893 .56 .001070 .000947 .001791 .000550 -.000091 -.000067 |
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B1 .2606 .1680 .3402 .59 .001145 .000965 .001873 .000586 .000114 .000000 |
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B2 .0916 .1577 .4734 .53 .000976 .000786 .001653 .000385 .000068 .000067 |
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B3 .2428 .3430 .3488 .54 .001014 .000751 .001846 .000366 .000000 .000067 |
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O1 .1782 .1193 .4581 .62 .001201 .000983 .002094 .000623 .000455 .000466 |
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O2 .1384 .2770 .4367 .54 .000939 .000661 .002094 .000348 .000318 .000111 |
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O3 .3050 .4586 .4095 .72 .001521 .000661 .002369 .000256 -.000136 -.000111 |
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O4 .0107 .4054 .3771 .74 .001445 .000929 .002507 .000476 .000637 .000178 |
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O5 .3180 .2910 .3440 .59 .000864 .000786 .002479 .000403 .000250 .000155 |
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O6 .3435 .1230 .3425 .82 .001690 .001734 .002755 .001319 .000045 .000111 |
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O7 .4595 .3663 .1156 .74 .001164 .001555 .001625 .000476 -.000296 -.000244 |
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O8 .2037 .1187 .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999 |
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O9 .0186 .1396 .0460 1.22 .001915 .002020 .003857 .000623 .000660 -.000599 |
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O10 .1994 .3514 .2061 .72 .001352 .001626 .001625 .000788 .000000 .000155 |
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H1 .813 .006 .141 6.6 |
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H2 .977 .029 .376 8.2 |
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H3 .415 .172 .405 9.8 |
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H4 .596 .171 .197 5.9 |
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H5 .142 .130 .161 9.1 |
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H6 .554 .157 .471 5.7 |
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H7 .964 .075 .032 4.2 |
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H8 .766 .150 .136 8.8 |
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Clinokurchatovite |
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Simonov M A, Egorov-Tismenko Y K, Yamnova M A, Belokoneva E L, Belov N V |
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Soviet Physics Doklady 25 (1980) 1125-1128 |
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Crystal structure of natural monoclinic kurchatovite |
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Ca2(Mg0.86Fe0.14)(Mg0.92Fe0.08)[B2O5]2 |
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_database_code_amcsd 0015608 |
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12.45 5.514 11.145 90 90 104.13 P2_1/b |
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atom x y z occ Biso |
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Ca1 .58981 .93362 .37295 .6 |
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Ca2 .09302 .46114 .38168 .63 |
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Mg1 .26278 .5108 .12778 .86 .31 |
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Fe1 .26278 .5108 .12778 .14 .31 |
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Mg2 .76430 .0096 .12796 .92 .28 |
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Fe2 .76430 .0096 .12796 .08 .28 |
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B1 .8272 .0384 .3833 .58 |
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B2 .3263 .5284 .3758 .6 |
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B3 .9913 .3647 .1243 .63 |
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B4 .4892 .8412 .1199 .6 |
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O1 .4422 .5513 .3721 .75 |
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O2 .9433 .0723 .3902 .71 |
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O3 .4307 .6151 .0817 .68 |
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O4 .0953 .4133 .1696 .76 |
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O5 .9338 .1314 .0932 .69 |
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O6 .7750 .1730 .4555 .73 |
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O7 .7690 .8664 .3047 .68 |
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O8 .2822 .6744 .3023 .67 |
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O9 .2605 .3580 .4503 .69 |
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O10 .5956 .8817 .1592 .74 |
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Kuliokite-(Y) |
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Sokolova E V, Egorov-Tismenko Y K, Voloshin A V, Pakhomovsky Y A |
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Soviet Physics Doklady 31 (1986) 601-603 |
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Crystal structure of the new Y-Al silicate kuliokite-(Y), Y4Al[SiO4]2(OH)2F5 |
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Locality: Kola Peninsula, Russia |
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_database_code_amcsd 0015613 |
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8.606 8.672 4.317 102.79 97.94 116.66 P1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Y1 .2938 .4489 .3180 .61 .004565 .001855 .013713 .001841 .003336 .004203 |
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Y2 .2614 .8030 .9857 .64 .004109 .002783 .015237 .002301 .003336 .005884 |
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Y3 .7405 .5424 .7237 .45 .003652 .002319 .013713 .002301 .005004 .005044 |
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Y4 .7098 .1575 .0266 .46 .004565 .003246 .013713 .002301 .005004 .005044 |
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Al 0 0 0 .1 .001370 .001391 .001524 -.000460 .002502 .003362 |
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Si1 .691 .842 .352 .3 .002283 .005101 .031998 .005522 .012511 .016812 |
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Si2 .311 .150 .660 .2 .000913 .000464 .007619 -.000920 -.003336 -.004203 |
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O2 .421 .064 .843 .5 .002739 .004638 .010666 -.000920 .000000 .007566 |
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O4 .562 .898 .168 1.0 .002283 .003246 .021332 -.003681 .001668 .005884 |
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O5 .814 .003 .705 .6 .004109 .004174 .024379 .001380 .002502 .008406 |
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O6 .185 .190 .899 .5 .005022 .004174 .010666 .003221 .012511 .006725 |
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O7 .440 .343 .623 .5 .005935 .002319 .012190 -.004141 -.002502 .010928 |
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O8 .820 .818 .121 .5 .002739 .000928 .048759 .001841 .015013 .002522 |
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O9 .182 .002 .315 .4 .002283 .001391 .003047 -.003681 -.008340 -.006725 |
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O10 .580 .644 .435 .4 .003652 .003246 .010666 .002761 .006672 .010087 |
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OH1 .002 .808 .704 .4 .004565 .002783 .018285 -.004601 -.002502 .000000 |
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OH3 .007 .213 .298 .5 .003652 .004174 .022856 .002301 .012511 .001681 |
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F1 .732 .436 .170 .7 .011413 .001855 .007619 .003221 .001668 -.004203 |
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F2 .261 .704 .461 .6 .005022 .002783 .025903 .005522 .007506 .010928 |
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F3 .277 .532 .848 1.0 .003196 .006956 .018285 -.000920 -.005838 .008406 |
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F4 .716 .249 .572 .7 .005935 .006493 .009142 .004601 .010843 .006725 |
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F5 .001 .558 .910 2.0 .006391 .005565 .068567 -.003681 .003336 .023537 |
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Sitinakite |
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Sokolova E V, Rastsvetaeva R K, Andrianov V I, Egorov-Tismenko Y K, |
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Men'shikov Y P |
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Soviet Physics Doklady 34 (1989) 583-585 |
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Locality: Khibinskii alkaline massif, Russia |
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The crystal structure of a new sodium titanosilicate |
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_database_code_amcsd 0015618 |
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7.819 7.819 12.099 90 90 90 P4_2/mcm |
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atom x y z occ Biso |
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Na 0 .5 0 3.3 |
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K1 .398 .398 .5 .1925 5.1 |
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K2 .463 .463 .372 .0763 6.7 |
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Ti .1387 .1387 .6535 .95 .62 |
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NbTi .1387 .1387 .6535 .05 .62 |
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Si 0 .5 .25 1.04 |
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O2 .1426 .1426 .5 1.0 |
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O3 .1142 .1142 .1723 1.2 |
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O4 .1195 .3828 .6700 1.3 |
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Wat1 .269 .269 0 3.4 |
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Wat5 .5 .5 .25 .82 4.7 |
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Wat6 .5 .5 .31 .1 6.6 |
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Wat7 .478 .478 .421 .0988 6.4 |
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Wat8 .42 .42 .161 .0688 4.4 |
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Na8 .42 .42 .161 .0275 4.4 |
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