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Tincalconite |
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Giacovazzo C, Menchetti S, Scordari F |
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American Mineralogist 58 (1973) 523-530 |
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The crystal structure of tincalconite |
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_database_code_amcsd 0000321 |
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11.09 11.09 21.07 90 90 120 R32 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 0 .6695 .5 .0038 .0040 .0007 .0019 .0001 .0001 |
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Na2 0 0 .5 .0029 .0029 .0012 .0014 0 0 |
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Na3 0 0 .0928 .0075 .0075 .0021 .0038 0 0 |
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B1 .0926 .2676 .3825 .0022 .0043 .0004 .0022 .0002 .0001 |
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B2 .2385 .0585 .2882 .0036 .0024 .0012 .0019 .0004 .0004 |
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O1 0 .5334 0 .0004 .0013 .0007 .0002 -.0005 -.0003 |
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O2 .0325 .2911 .2526 .0031 .0014 .0010 .0000 -.0007 .0007 |
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O3 .2129 .0421 .3503 .0043 .0019 .0006 .0015 .0003 .0002 |
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OH4 .1281 .1942 .4290 .0039 .0017 .0006 .0021 .0004 .0002 |
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OH5 .2630 .1794 .2577 .0170 .0054 .0017 .0086 .0030 .0021 |
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Wat6 .0885 .2223 .1339 .0075 .0066 .0005 .0044 -.0009 -.0004 |
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Wat7 0 .8620 0 |
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Caledonite |
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Giacovazzo C, Menchetti S, Scordari F |
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Acta Crystallographica B29 (1973) 1986-1990 |
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The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6 |
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_database_code_amcsd 0009484 |
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20.089 7.146 6.560 90 90 90 Pmn2_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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Pbl .5 .0918 .5 1.3 .0006 .0066 .0086 0 0 -.0009 |
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Pb2 .3996 .4146 .0398 1.0 .0007 .0056 .0046 -.0006 -.0001 -.0003 |
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Pb3 .3386 .8870 .0684 0.9 .0007 .0031 .0060 .0002 -.0001 -.0002 |
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Cu .2511 .4910 .3121 0.9 .0005 .0039 .0057 -.0002 .0002 .0014 |
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Sl .5000 .5588 .5552 0.9 |
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S2 .3367 .1255 .5566 0.9 |
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OH1 .164 .372 .352 0.2 |
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OH2 .340 .608 .274 1.2 |
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OH3 .275 .356 .060 0.5 |
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O1 .5 .430 .728 3.0 |
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O2 .5 .435 .358 0.3 |
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O3 .441 .684 .556 0.6 |
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O4 .284 .274 .566 1.2 |
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O5 .303 .950 .516 1.3 |
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O6 .375 .109 .763 2.3 |
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O7 .385 .172 .393 1.4 |
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O8 .446 .753 .051 1.0 |
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O9 .5 .015 .136 1.8 |
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C .5 .841 .097 1.3 |
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Chlorothionite |
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Giacovazzo C, Scandale E, Scordari F |
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Zeitschrift fur Kristallographie 144 (1976) 226-237 |
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The crystal structure of chlorotionite, CuK2Cl2SO4 |
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Locality: 1906 eruption of Vesuvius, Italy |
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_database_code_amcsd 0010784 |
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7.732 6.078 16.292 90 90 90 Pnma |
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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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Cu .6212 .75 .4615 1.55 .0039 .0175 .0011 0 0 0 |
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K1 .3821 .25 .2808 2.26 .0052 .0111 .0036 0 .0004 0 |
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K2 .1193 .75 .4050 1.51 .0057 .0110 .0015 0 -.0001 0 |
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Cl1 .6026 .25 .4515 1.70 .0057 .0157 .0013 0 -.0004 0 |
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Cl2 .8402 .75 .5526 1.56 .0063 .0114 .0014 0 -.0007 0 |
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S .6296 .75 .3024 1.07 .0036 .0081 .0011 0 -.0002 0 |
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O1 .7758 .75 .3629 1.89 .0028 .023 .0014 0 .0001 0 |
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O2 .6324 .9481 .2518 1.58 .0087 .0060 .0017 -.0001 -.0006 -.0007 |
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O3 .4752 .75 .3587 1.70 .0031 .021 .0012 0 .0005 0 |
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Metavoltine |
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Giacovazzo C, Scordari F, Todisco A, Menchetti S |
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Tschermaks Mineralogische und Petrographische Mitteilungen 23 (1976) 155-166 |
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Crystal structure model for metavoltine from Sierra Gorda |
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Locality: Sierra Gorda, Chile |
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_database_code_amcsd 0015661 |
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9.575 9.575 18.17 90 90 120 P3 |
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atom x y z occ Biso |
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K1 2/3 1/3 .275 4.1 |
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K2 0 0 .819 -.1 |
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Na1 0 0 .029 1.0 |
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Na2 2/3 1/3 .058 .26 |
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Na3 .160 .230 .510 3.2 |
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Na4 1/3 2/3 .544 8.4 |
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Fe2+3 1/3 2/3 .032 .6 .1 |
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Cu3 1/3 2/3 .032 .3 .1 |
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Zn3 1/3 2/3 .032 .1 .1 |
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Fe3+1 .165 .212 .266 .5 |
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Fe3+2 .488 .102 .802 1.3 |
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S1 .320 .084 .154 .5 |
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S2 .312 .069 .380 .7 |
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S3 .330 .262 .695 1.2 |
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S4 .373 .279 .928 -.1 |
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O1 0 0 .242 7.9 |
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O2 .050 .310 .213 -2.7 |
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O3 .078 .247 .362 -1.9 |
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Wat4 .339 .447 .266 1.6 |
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O5 .260 .190 .176 1.3 |
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O6 .324 .193 .332 -.7 |
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O7 .201 .226 .937 -3.1 |
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O8 .249 .002 .080 2.7 |
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O9 .495 .172 .150 1.0 |
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O10 .310 .110 .461 2.3 |
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O11 .450 .045 .364 .4 |
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O12 .450 .320 .999 -.8 |
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Wat13 .162 .483 .970 .5 |
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Wat14 .352 .508 .100 2.7 |
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O15 .170 .240 .692 4.4 |
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O16 .334 .134 .742 .7 |
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O17 .385 .142 .890 3.3 |
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O18 .383 .254 .620 4.3 |
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O19 .435 .410 .876 3.7 |
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O20 .436 .413 .730 1.4 |
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Wat21 .560 .690 .800 -.2 |
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O22 2/3 1/3 .805 .2 |
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Wat23 .323 .470 .591 0 |
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Wat24 .097 .414 .460 7.8 |
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