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Sillenite |
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Radaev S F, Muradyan L A, Simonov V I |
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Acta Crystallographica B47 (1991) 1-6 |
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Atomic structure and crystal chemistry of sillenites: |
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Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 |
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Locality: synthetic |
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Note: anisoB's from ICSD |
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_database_code_amcsd 0009844 |
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10.184 10.184 10.184 90 90 90 I23 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Bi .17631 .31786 .01395 1.13 .00176 .00401 .00243 .00071 -.00008 .00062 |
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FeM 0 0 0 .5 .64 |
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BiM -.018 -.018 -.018 .125 1.25 |
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O1 .13495 .25148 .48589 1.11 .00218 .00315 .00266 -.00060 -.00059 .00057 |
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O2 .18995 .18995 .18995 1.07 .00259 .00259 .00259 .00098 .00098 .00098 |
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O3 .89288 .89288 .89288 .87 1.39 .00259 .00259 .00259 .00098 .00098 .00098 |
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Sillenite |
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Radaev S F, Muradyan L A, Simonov V I |
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Acta Crystallographica B47 (1991) 1-6 |
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Atomic structure and crystal chemistry of sillenites: |
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Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 |
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Locality: synthetic |
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Note: anisoB's from ICSD |
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Note: z(Bi) corrected |
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_database_code_amcsd 0009845 |
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10.207 10.207 10.207 90 90 90 I23 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Bi .17655 .31821 .013792 1.42 .00176 .00401 .00243 .00071 -.00008 .00062 |
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ZnM 0 0 0 .33 .89 |
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BiM -.020 -.020 -.020 .168 .88 |
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O1 .13539 .25132 .48631 1.20 .00218 .00315 .00266 -.00060 -.00059 .00057 |
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O2 .18757 .18757 .18757 1.17 .00259 .00259 .00259 .00098 .00098 .00098 |
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O3 .88989 .88989 .88989 .83 1.39 .00259 .00259 .00259 .00098 .00098 .00098 |
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Bi2O3 |
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Radaev S F, Simonov V I, Kargin Y F |
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Acta Crystallographica B48 (1992) 604-609 |
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Structural features of gamma-phase Bi2O3 and its place in the sillenite family |
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_database_code_amcsd 0009859 |
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10.2501 10.2501 10.2501 90 90 90 I23 |
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atom x y z occ Biso |
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Bi .1760 .3203 .0096 1.6 |
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BiM 0 0 0 .80 .8 |
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O1 .1365 .2476 .5038 1.2 |
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O2 .1874 .1874 .1874 2.6 |
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O3 .8885 .8885 .8885 .80 2.7 |
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Colquiriite |
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Bolotina N B, Maksimov B A, Simonov V I, Derzhavin S I, Uvarova T V, Apollonov V V |
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Crystallography Reports 38 (1993) 446-450 |
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Atomic structure and spectral properties of LiCaAlF6:Cr3+ single crystals |
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Locality: synthetic |
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_database_code_amcsd 0012340 |
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5.007 5.007 9.642 90 90 120 P-31c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 0 0 .612 .0089 .0089 .0013 .0045 0 0 |
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Li 1/3 2/3 .25 1.330 .0143 .0143 .0049 .0072 0 0 |
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Al 2/3 1/3 .25 .517 .0066 .0066 .0015 .0033 0 0 |
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F .3769 .0311 .1434 .926 .0117 .0100 .0026 .0040 -.0023 -.0007 |
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Colquiriite |
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Bolotina N B, Maksimov B A, Simonov V I, Derzhavin S I, Uvarova T V, Apollonov V V |
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Crystallography Reports 38 (1993) 446-450 |
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Atomic structure and spectral properties of LiCaAlF6:Cr3+ single crystals |
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Locality: synthetic |
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Sample: LiCaAlF6:Cr3+ |
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_database_code_amcsd 0012341 |
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5.008 5.008 9.642 90 90 120 P-31c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 0 0 .634 .0095 .0095 .0013 .0048 0 0 |
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Li 1/3 2/3 .25 1.359 .0154 .0154 .0047 .0077 0 0 |
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Al 2/3 1/3 .25 .513 .0068 .0068 .0014 .0034 0 0 |
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F .3768 .0310 .1434 .935 .0123 .0105 .0026 .0043 -.0023 -.0007 |
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Bafertisite |
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Guan Y S, Simonov V I, Belov N V |
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Doklady Akademii Nauk SSSR 149 (1963) 1416-1419 |
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The crystal structure of bafertisite BaFe2TiO[Si2O7](OH)2 |
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_database_code_amcsd 0012443 |
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10.6 13.64 12.47 90 119.5 90 Cm |
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atom x y z Biso |
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Ba1 .116 0 .462 .8 |
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Ba2 .616 0 .462 .8 |
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Ba3 .404 .244 .525 .8 |
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Fe1 .005 0 .983 .8 |
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Fe2 .505 0 .983 .8 |
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Fe3 .255 .125 .996 .8 |
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Fe4 .755 .125 .996 .8 |
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Fe5 .005 .246 .988 .8 |
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Ti1 .008 0 .707 .8 |
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Ti2 .508 0 .707 .8 |
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Ti3 .006 .224 .274 .8 |
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Si1 .232 .110 .242 .8 |
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Si2 .732 .110 .242 .8 |
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Si3 .284 .139 .748 .8 |
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Si4 .784 .139 .748 .8 |
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O1 .272 0 .277 .8 |
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O2 .772 0 .277 .8 |
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O3 .156 .124 .093 .8 |
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O4 .393 .174 .310 .8 |
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O5 .157 .132 .308 .8 |
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O6 .656 .124 .093 .8 |
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O7 .893 .174 .310 .8 |
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O8 .657 .132 .308 .8 |
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O9 .208 .25 .715 .8 |
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O10 .123 .095 .677 .8 |
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O11 .371 .124 .683 .8 |
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O12 .364 .132 .895 .8 |
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O13 .623 .095 .677 .8 |
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O14 .871 .124 .683 .8 |
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O15 .864 .132 .895 .8 |
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O16 .104 0 .875 .8 |
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O17 .604 0 .875 .8 |
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O18 .392 .25 .113 .8 |
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OH19 .901 0 .517 .8 |
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OH20 .401 0 .517 .8 |
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OH21 .147 .224 .472 .8 |
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OH22 .392 0 .072 .8 |
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OH23 .892 0 .072 .8 |
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OH24 .115 .25 .913 .8 |
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Seidozerite |
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Simonov V I, Belov N V |
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Soviet Physics - Crystallography 4 (1960) 146-157 |
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The determination of the structure of seidozerite |
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_database_code_amcsd 0015540 |
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5.53 7.10 18.30 90 102.43 90 P2/c |
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atom x y z occ |
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Zr .200 .119 .074 .72 |
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Ti .200 .119 .074 .25 |
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Mn .5 .350 .25 .46 |
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Mg .5 .350 .25 .34 |
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Fe2+ .5 .350 .25 .10 |
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Ti 0 .111 .25 .76 |
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Nb 0 .111 .25 .04 |
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Al 0 .111 .25 .10 |
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Fe3+ 0 .111 .25 .09 |
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SiI .718 .384 .104 |
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SiII .718 .843 .104 |
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NaI .195 .611 .069 .90 |
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CaI .195 .611 .069 .10 |
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NaII 0 .613 .25 .90 |
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CaII 0 .613 .25 .10 |
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NaIII .5 .860 .25 .90 |
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CaIII .5 .860 .25 .10 |
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OI .719 .615 .105 |
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OII .438 .327 .070 |
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OIII .438 .907 .071 |
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OIV .908 .318 .050 |
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OV .915 .912 .056 |
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OVI .804 .314 .191 |
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OVII .804 .915 .192 |
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OVIII .243 .121 .185 |
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FOH .294 .570 .193 |
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Rosenbuschite |
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Shibaeva R P, Simonov V I, Belov N V |
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Soviet Physics - Crystallography 8 (1963) 406-413 |
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Crystal structure of the Ca,Na,Zr,Ti silicate rosenbuschite, Ca3.5Na2.5Zr(Ti,Mn,Nb)[Si2O7]2F2O(F,O) |
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Locality: Kol'skii Peninsula, Russia |
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_database_code_amcsd 0015546 |
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10.12 11.39 7.27 91.33 99.67 111.83 P-1 |
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atom x y z occ Biso |
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Zr .355 .283 .092 1.00 |
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Ti1 0 0 0 .5 1.00 |
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Mn1 0 0 0 .5 1.00 |
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Ti2 0 .5 0 .5 1.00 |
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Mn2 0 .5 0 .5 1.00 |
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Ca1 .365 .788 .092 1.00 |
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Ca2 .365 .788 .583 1.00 |
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Ca3 .003 .25 .754 1.00 |
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Ca4 0 0 .5 1.00 |
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Na1 .355 .283 .583 1.00 |
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Na2 -.003 .25 .246 1.00 |
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Na3 0 .5 .5 1.00 |
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Si1 .285 .013 .347 1.00 |
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Si2 .285 .013 .797 1.00 |
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Si3 .283 .506 .347 1.00 |
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Si4 .283 .506 .797 1.00 |
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O1 .268 .013 .563 1.00 |
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O2 .268 .506 .563 1.00 |
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O3 .375 .156 .32 1.00 |
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O4 .367 .156 .875 1.00 |
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O5 .363 .918 .32 1.00 |
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O6 .36 .918 .853 1.00 |
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O7 .118 .967 .233 1.00 |
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O8 .118 .967 .825 1.00 |
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O9 .392 .65 .325 1.00 |
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O10 .392 .65 .875 1.00 |
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O11 .358 .402 .308 1.00 |
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O12 .34 .402 .875 1.00 |
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O13 .125 .467 .233 1.00 |
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O14 .128 .472 .829 1.00 |
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O15 .125 .183 .03 1.00 |
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O16 .117 .683 .03 1.00 |
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F1 .117 .208 .525 1.00 |
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F2 .125 .7 .525 1.00 |
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|
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Seidozerite |
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Skszat S M, Simonov V I |
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Soviet Physics - Crystallography 10 (1966) 505-508 |
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The structure of calcium seidozerite |
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Locality: Baikal area, Russia |
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_database_code_amcsd 0015550 |
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5.54 7.10 18.36 90 102.40 90 P2/c |
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atom x y z occ Biso |
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Zr .198 .118 .0739 .70 1.4 |
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Mn .198 .118 .0739 .20 1.4 |
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Fe .198 .118 .0739 .10 1.4 |
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Ti 0 .109 .25 .78 1.0 |
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Fe 0 .109 .25 .22 1.0 |
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Ca .5 .348 .25 .84 1.0 |
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Mn .5 .348 .25 .16 1.0 |
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NaI .202 .611 .0693 .78 1.6 |
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Ca .202 .611 .0693 .22 1.6 |
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NaII 0 .609 .25 1.1 |
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NaIII .5 .850 .25 1.5 |
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SiI .723 .385 .1042 .7 |
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SiII .722 .839 .1053 .9 |
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OI .736 .611 .108 1.5 |
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OII .440 .318 .065 1.4 |
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OIII .440 .903 .076 .9 |
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OIV .919 .314 .056 .9 |
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OV .900 .909 .051 1.0 |
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OVI .787 .306 .188 .9 |
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OVII .816 .919 .187 1.2 |
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OVIII .241 .127 .183 1.6 |
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F,OH .302 .570 .191 .7 |
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|
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Baotite |
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Nekrasov Yu V, Ponomarev V I, Simonov V I, Kheiker D M |
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Soviet Physics - Crystallography 14 (1969) 508-514 |
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Refinement of the atomic structure of baotite |
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and the isomorphic relationships in this mineral |
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_database_code_amcsd 0015552 |
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19.99 19.99 5.908 90 90 90 *I4_1/a |
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0 .25 .125 |
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atom x y z occ Biso |
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Ba .02947 .09737 .62138 .42 |
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Ti1 .21264 .10787 .8699 .34 |
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Ti2 .22174 .11789 .3728 .48 .39 |
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Nb2 .22174 .11789 .3728 .36 .39 |
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Fe2 .22174 .11789 .3728 .16 .39 |
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Si .09288 .18533 .1244 .28 |
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O1 .0168 .1568 .1350 .60 |
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O2 .1265 .1593 .8933 .40 |
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O3 .1284 .1617 .3587 .48 |
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O4 .1846 .0530 .1304 .53 |
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O5 .1812 .0547 .6214 .59 |
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O6 .2468 .1684 .1206 .55 |
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O7 .2415 .1703 .6305 .50 |
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Cl 0 .25 .625 .67 |
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|
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