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Amarantite |
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Majzlan J, Dachs E, Benisek A, Plasil J, Sejkora J |
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European Journal of Mineralogy 30 (2018) 259-275 |
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Thermodynamics, crystal chemistry and structural complexity of the |
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Fe(SO4)(OH)(H2O)x phases: Fe(SO4)(OH), metahohmannite, butlerite, |
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parabutlerite, amarantite, hohmannite, and fibroferrite |
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Locality: Mina Quetana, Atacama desert, Chile |
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_database_code_amcsd 0021026 |
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6.6559 8.9161 11.6069 97.221 95.655 90.412 P-1 |
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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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Fel .14403 .91270 .93600 .0132 .0117 .0165 .0115 .0008 .0015 .0016 |
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Fe2 .22511 .92593 .23675 .0144 .0130 .0194 .0113 .0009 .0011 .0038 |
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S1 .07893 .83257 .65069 .0158 .0144 .0217 .0112 .0011 .0013 .0012 |
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S2 .44595 .21124 .93214 .0137 .0115 .0163 .0141 .0009 .0017 .0043 |
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O1 .0350 .0253 .3418 .0211 .0214 .024 .0198 .0063 .0067 .0075 |
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O2 .0485 .2928 .4062 .0281 .034 .026 .0210 -.0068 -.0075 -.0025 |
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O3 .1462 .8023 .7722 .0166 .0206 .0181 .0108 .0017 .0016 .0001 |
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O4 .2589 .8528 .5923 .0261 .0170 .048 .0163 .0074 .0073 .0090 |
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O5 .4328 .8314 .9619 .0166 .0138 .0222 .0145 .0037 .0010 .0056 |
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O6 .4175 .7816 .1604 .0157 .0154 .0193 .0142 .0004 .0049 .0061 |
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O7 .3528 .3552 .9589 .0210 .0238 .0182 .0228 .0079 .0081 .0052 |
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O8 .2915 .0919 .8899 .0194 .0167 .0196 .0227 -.0063 -.0013 .0083 |
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O9 .1115 .9863 .0956 .0146 .0128 .0188 .0125 -.0016 .0021 .0025 |
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O10 .3981 .5349 .7773 .0306 .039 .026 .027 .0032 .0012 .0049 |
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O11 .3928 .8836 .3862 .0264 .0200 .046 .0152 .0095 .0030 .0093 |
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O12 .0478 .7379 .2323 .0246 .0170 .024 .036 .0009 .0090 .0087 |
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O13 .2625 .2812 .6259 .0295 .028 .034 .0242 .0016 -.0042 .0025 |
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O14 .0283 .7042 .9598 .0222 .0239 .024 .0200 -.0040 .0076 .0029 |
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O15 .1860 .4559 .2330 .0324 .025 .030 .044 .0002 .0046 .0111 |
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O16 .4073 .1145 .2519 .0198 .0148 .026 .0184 -.0043 -.0006 .0058 |
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H1 .349 .895 .460 .0317 |
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H2 .513 .833 .387 .0317 |
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H3 .111 .650 .248 .0295 |
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H4 -.051 .746 .283 .0295 |
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H5 .319 .619 .782 .0367 |
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H6 .388 .5 .848 .0367 |
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H7 .193 .306 .559 .0354 |
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H8 .300 .375 .667 .0354 |
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H11 .326 .464 .234 .0388 |
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H12 .151 .402 .291 .0388 |
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H13 .447 .143 .186 .0237 |
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H14 .524 .109 .300 .0237 |
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H9 -.060 .659 .899 .0266 |
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H10 -.043 .691 .021 .0266 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Amarantite |
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Susse P |
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Zeitschrift fur Kristallographie 127 (1968) 261-275 |
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The crystal structure of amarantite, Fe2(SO4)2O*7H2O |
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Locality: Quetena, Chile |
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_database_code_amcsd 0010666 |
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8.976 11.678 6.698 95.65 90.36 97.20 P-1 |
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atom x y z Biso |
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Fel .9128 .9361 .1442 1.9 |
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Fe2 .9259 .2369 .2250 2.0 |
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S1 .8322 .6508 .0794 .4 |
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S2 .2113 .9325 .4461 .4 |
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O1 .0250 .3415 .0353 1.7 |
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O2 .2930 .4066 .0473 1.6 |
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O3 .8038 .7719 .1465 1.0 |
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O4 .8523 .5931 .2590 1.7 |
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O5 .8321 .9630 .4341 .7 |
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O6 .7809 .1609 .4182 1.3 |
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O7 .3542 .9589 .3537 1.5 |
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O8 .0919 .8889 .2922 .9 |
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O9 .9863 .0955 .1119 .7 |
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O10 .5355 .7786 .3971 1.9 |
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O11 .8831 .3872 .3945 1.7 |
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O12 .7375 .2333 .0482 1.8 |
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O13 .2815 .6249 .2616 1.9 |
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O14 .7039 .9606 .0272 1.5 |
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O15 .4551 .2339 .1879 2.1 |
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O16 .1150 .2519 .4085 1.1 |
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H1 .88 .46 .32 |
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H2 .82 .38 .52 |
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H3 .64 .21 .12 |
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H4 .73 .31 .03 |
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H5 .62 .78 .30 |
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H6 .51 .86 .39 |
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H7 .29 .54 .20 |
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H8 .38 .65 .34 |
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H9 .35 .11 .05 |
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H10 .32 .97 .05 |
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H11 .46 .23 .32 |
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H12 .42 .29 .16 |
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H13 .13 .18 .44 |
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H14 .12 .30 .52 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Amarantite |
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Mereiter K |
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ICSD Communications 2018 (2018) https://dx.doi.org/10.25505/fiz.icsd.cc20vqtf |
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Experimental crystal structure determination |
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Note: T = 296 K |
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Locality: Tierra Amarilla, Chile |
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_database_code_amcsd 0020886 |
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6.6548 8.9204 11.6053 97.260 95.634 90.383 P-1 |
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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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Fe1 .35597 .58727 .56398 .01154 .01036 .01459 .00979 .00104 .00144 .00169 |
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Fe2 .72506 .42607 .73683 .01282 .01147 .01717 .01038 .00138 .00115 .00379 |
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S1 .42105 .66757 .84931 .01422 .01310 .01953 .00980 .00108 .00132 .00075 |
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O1 .35379 .69757 .72728 .01679 .0203 .0199 .0099 .00291 .00091 .00138 |
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O2 .53502 .52503 .84220 .02075 .0228 .0244 .0172 .0083 .0073 .0063 |
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O3 .24076 .64750 .90754 .02586 .0172 .0466 .0158 .0054 .00696 .0073 |
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O4 .54863 .79299 .90630 .02887 .0345 .0269 .0217 -.0078 -.0080 -.0019 |
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S2 -.05401 .71110 .43223 .01180 .00985 .01365 .01271 .00132 .00196 .00411 |
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O5 .06671 .66819 .53781 .01654 .0128 .0245 .0130 .00349 .00060 .00533 |
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O6 .08254 .71920 .33970 .01644 .0152 .0202 .0158 .00267 .00619 .00581 |
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O7 -.14746 .85506 .45873 .02102 .0222 .0174 .0253 .0074 .0078 .0051 |
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O8 -.20845 .59209 .38986 .01910 .0160 .0206 .0212 -.00542 -.00201 .0077 |
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O9 .61154 .48665 .59572 .01298 .01176 .0179 .00947 .00243 .00065 .00267 |
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O1W .47218 .79573 .53970 .02133 .0241 .0196 .0216 -.0030 .0080 .0033 |
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H1A .53640 .83940 .59601 .044 |
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H1B .53094 .80467 .48396 .051 |
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O2W .90808 .61492 .75163 .02001 .0172 .0256 .0172 -.0047 .00004 .0043 |
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H2A .93807 .64121 .69207 .050 |
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H2B .00579 .62473 .79812 .043 |
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O3W .89325 .38407 .88597 .02587 .0211 .0457 .0133 .0114 .00328 .0114 |
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H3A .84641 .37605 .94585 .046 |
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H3B .99286 .33447 .88403 .034 |
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O4W .54793 .23778 .73278 .02367 .0185 .0197 .0354 .0003 .0091 .0088 |
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H4A .59196 .15472 .73409 .036 |
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H4B .45812 .24676 .77403 .044 |
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O5W .68606 .95588 .73254 .03163 .0282 .0260 .0417 -.0017 .0025 .0092 |
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H5A .80544 .95703 .72878 .049 |
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H5B .66477 .91998 .79004 .054 |
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O6W .10272 .96573 .72227 .02950 .0376 .0231 .0288 .0049 .0043 .0060 |
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H6A .16833 .89078 .72013 .059 |
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H6B .10919 .00028 .66237 .060 |
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O7W .23806 .21904 .87401 .02877 .0273 .0331 .0247 .0002 -.0026 .0034 |
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H7B .28420 .21022 .93905 .060 |
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H7A .20176 .13714 .84225 .054 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Amarantite |
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Mereiter K |
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ICSD Communications 2018 (2018) https://dx.doi.org/10.25505/fiz.icsd.cc20vqvg |
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Experimental crystal structure determination |
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Note: T = 100 K |
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Locality: Tierra Amarilla, Chile |
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_database_code_amcsd 0020885 |
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6.6278 8.8605 11.5790 97.564 95.709 90.355 P-1 |
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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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Fe1 .35586 .58823 .56394 .00506 .00500 .00535 .00484 .00026 .00061 .00065 |
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Fe2 .72601 .42698 .73715 .00544 .00533 .00609 .00503 .00035 .00050 .00124 |
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S1 .42256 .67187 .85013 .00601 .00599 .00695 .00498 .00024 .00062 .00034 |
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O1 .35448 .70163 .72753 .00756 .0097 .0083 .0046 .00104 .00024 .00072 |
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O2 .53395 .52634 .84282 .00873 .0100 .0086 .0082 .00309 .00282 .00199 |
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O3 .24095 .65498 .90930 .01041 .0075 .0166 .0079 .0016 .00294 .0028 |
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O4 .55386 .79765 .90699 .01126 .0134 .0096 .0094 -.0032 -.0023 -.0008 |
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S2 -.05575 .71187 .43207 .00529 .00498 .00522 .00590 .00031 .00082 .00141 |
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O5 .06463 .66801 .53826 .00743 .0064 .0098 .0063 .00131 .00002 .00250 |
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O6 .08264 .72074 .34002 .00749 .0073 .0083 .0076 .00069 .00296 .00199 |
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O7 -.15008 .85710 .45951 .00896 .0100 .0067 .0108 .00298 .00309 .0017 |
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O8 -.21049 .59144 .38790 .00823 .0075 .0078 .0094 -.00256 -.00094 .00271 |
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O9 .61304 .48829 .59596 .00655 .0065 .0079 .0053 .00097 .00029 .00117 |
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O1W .47052 .79781 .53909 .00935 .0109 .0084 .0092 -.00154 .00311 .0012 |
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H1A .53892 .83803 .59574 .028 |
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H1B .53006 .80414 .48307 .028 |
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O2W .90906 .61746 .75213 .00877 .0083 .0105 .0075 -.00222 -.00007 .0019 |
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H2A .93580 .64089 .69092 .042 |
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H2B .00973 .62781 .79687 .028 |
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O3W .89662 .38697 .88658 .01055 .0092 .0163 .0070 .0039 .00153 .0042 |
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H3A .84708 .37561 .94516 .034 |
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H3B .99775 .33824 .88482 .025 |
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O4W .54804 .23774 .73279 .01009 .0087 .0079 .0147 .00024 .0037 .0031 |
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H4A .59428 .15464 .73345 .031 |
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H4B .45368 .24344 .77109 .027 |
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O5W .68862 .95517 .73111 .01241 .0111 .0103 .0163 -.0007 .0010 .0037 |
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H5A .80904 .95389 .72969 .030 |
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H5B .66150 .91509 .78577 .040 |
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O6W .10335 .96652 .72094 .01150 .0141 .0089 .0118 .0018 .0017 .0024 |
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H6A .17000 .89141 .71842 .025 |
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H6B .11004 .00191 .66131 .037 |
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O7W .23899 .21972 .87282 .01131 .0116 .0117 .0102 -.0002 -.0009 .0010 |
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H7B .29138 .20604 .93577 .040 |
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H7A .20096 .13892 .83804 .028 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Amarantite |
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Susse P |
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Naturwissenschaften 54 (1967) 642-643 |
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Crystal structure of amarantite |
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Locality: Quetena, Chile |
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_database_code_amcsd 0021025 |
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8.976 11.678 6.698 95.65 90.36 97.2 P-1 |
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atom x y z Biso |
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Fe1 .91 .935 .14 1 |
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Fe2 .925 .235 .225 1 |
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S1 .835 .65 .08 1 |
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S2 .21 .93 .445 1 |
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O1 .015 .335 .045 1 |
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O2 .305 .405 .045 1 |
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O3 .805 .77 .155 1 |
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O4 .845 .58 .265 1 |
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O5 .83 .965 .425 1 |
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O6 .775 .165 .415 1 |
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O7 .36 .96 .34 1 |
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O8 .085 .9 .29 1 |
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O9 .98 .095 .115 1 |
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Wat10 .535 .78 .385 1 |
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Wat11 .885 .385 .38 1 |
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Wat12 .735 .235 .05 1 |
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Wat13 .29 .63 .25 1 |
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Wat14 .71 .96 .025 1 |
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Wat15 .45 .235 .18 1 |
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Wat16 .11 .245 .405 1 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Amarantite |
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Giacovazzo C, Menchetti S |
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Rendiconti della Societa Italiana di Mineralogia e Petrologia 25 (1969) 399-406 |
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Sulla struttura della amarantite |
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Locality: not given |
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_database_code_amcsd 0021027 |
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8.935 11.631 6.661 95.58 90.28 97.28 P-1 |
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atom x y z Biso |
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Fe1 .9126 .9361 .1435 1.5 |
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Fe2 .9261 .2369 .2257 1.5 |
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S1 .8328 .6506 .0789 1.2 |
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S2 .2115 .9323 .4465 1.0 |
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O1 .0263 .3428 .0354 2.0 |
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O2 .2936 .4062 .0493 2.4 |
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O3 .8021 .7718 .1477 1.6 |
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O4 .8526 .5930 .2572 1.8 |
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O5 .8306 .9631 .4327 1.6 |
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O6 .7807 .1598 .4197 1.6 |
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O7 .3547 .9588 .3557 1.9 |
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O8 .0927 .8888 .2940 1.8 |
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O9 .9856 .0944 .1101 1.3 |
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Wat10 .5371 .7777 .4000 2.9 |
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Wat11 .8852 .3860 .3906 2.3 |
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Wat12 .7387 .2338 .0481 2.2 |
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Wat13 .2816 .6266 .2640 2.6 |
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Wat14 .7041 .9603 .0265 2.0 |
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Wat15 .4561 .2335 .1856 2.8 |
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Wat16 .1137 .2508 .4085 1.9 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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