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Barite |
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Colville A A, Staudhammer K |
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American Mineralogist 52 (1967) 1877-1880 |
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A refinement of the structure of barite |
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from Cow Green mine |
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_database_code_amcsd 0000163 |
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8.884 5.458 7.153 90 90 90 Pnma |
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atom x y z Biso |
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Ba .1846 .25 .1581 .68 |
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S .4370 .75 .1914 .37 |
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O1 .5878 .75 .1062 1.56 |
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O2 .3192 .75 .0515 1.63 |
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O3 .4186 .9702 .3190 .85 |
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Baryte |
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Colville A A, Staudhammer K |
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American Mineralogist 52 (1967) 1877-1880 |
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A refinement of the structure of barite |
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from Cow Green mine |
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_database_code_amcsd 0000164 |
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8.884 5.458 7.153 90 90 90 Pnma |
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atom x y z Biso |
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Ba .1846 .25 .1581 .68 |
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S .4370 .75 .1914 .37 |
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O1 .5878 .75 .1062 1.56 |
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O2 .3192 .75 .0515 1.63 |
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O3 .4186 .9702 .3190 .85 |
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Orthoclase |
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Colville A A, Ribbe P H |
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American Mineralogist 53 (1968) 25-37 |
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The crystal structure of an adularia and a refinement of the structure of |
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orthoclase |
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Note: Spencer B, variety adularia |
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_database_code_amcsd 0000166 |
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8.554 12.970 7.207 90 116.01 90 C2/m |
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atom x y z occ Biso |
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K .2835 0 .1369 2.26 |
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Si1 .0094 .1843 .2247 .61 .83 |
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Al1 .0094 .1843 .2247 .39 .83 |
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Si2 .7079 .1176 .3443 .89 .65 |
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Al2 .7079 .1176 .3443 .11 .65 |
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OA1 0 .1448 0 1.7 |
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OA2 .6354 0 .2840 1.3 |
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OB .8276 .1448 .2277 2.2 |
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OC .0351 .3116 .2590 1.6 |
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OD .1818 .1254 .4075 1.2 |
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Orthoclase |
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Colville A A, Ribbe P H |
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American Mineralogist 53 (1968) 25-37 |
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The crystal structure of an adularia and a refinement of the structure of |
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orthoclase |
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Spencer C |
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_database_code_amcsd 0000167 |
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8.561 12.996 7.192 90 116.01 90 C2/m |
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atom x y z occ Biso |
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K .2838 0 .1373 2.23 |
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Si1 .0095 .1844 .2239 .65 .91 |
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Al1 .0095 .1844 .2239 .35 .91 |
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Si2 .7089 .1178 .3443 .85 .80 |
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Al2 .7089 .1178 .3443 .15 .80 |
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OA1 0 .1459 0 1.8 |
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OA2 .6346 0 .2851 1.8 |
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OB .8280 .1470 .2282 2.2 |
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OC .0349 .3106 .2607 1.7 |
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OD .1815 .1258 .4065 1.6 |
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Fluorapophyllite |
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Colville A A, Anderson C P, Black P M |
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American Mineralogist 56 (1971) 1222-1233 |
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Refinement of the crystal structure of apophyllite I. X-ray diffraction and |
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physical properties |
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_database_code_amcsd 0000252 |
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8.963 8.963 15.804 90 90 90 P4/mnc |
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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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K 0 0 .5 .84 .006224 .006224 .004985 0 0 0 |
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Na 0 0 .5 .16 .006224 .006224 .004985 0 0 0 |
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Ca .1102 .2460 0 .001805 .002116 .000601 .000199 0 0 |
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Si .2258 .0864 .1900 .001712 .001712 .000801 -.000093 -.000300 .000000 |
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O1 .3635 .1365 .25 .002490 .002490 .000601 -.000311 -.000406 -.000406 |
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O2 .0843 .1899 .2177 .002116 .003205 .001782 .000996 -.000106 -.000600 |
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O3 .2642 .1020 .0923 .003019 .003112 .001001 .000311 -.000406 -.000194 |
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F 0 0 0 .001712 .001712 .002893 0 0 0 |
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Wat4 .2128 .4498 .0900 .008216 .003517 .001501 -.000405 -.000106 -.000706 |
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Apophyllite-(KF) |
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Colville A A, Anderson C P, Black P M |
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American Mineralogist 56 (1971) 1222-1233 |
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Refinement of the crystal structure of apophyllite I. X-ray diffraction and |
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physical properties |
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_database_code_amcsd 0000255 |
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8.963 8.963 15.804 90 90 90 P4/mnc |
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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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K 0 0 .5 .84 .006224 .006224 .004985 0 0 0 |
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Na 0 0 .5 .16 .006224 .006224 .004985 0 0 0 |
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Ca .1102 .2460 0 .001805 .002116 .000601 .000199 0 0 |
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Si .2258 .0864 .1900 .001712 .001712 .000801 -.000093 -.000300 .000000 |
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O1 .3635 .1365 .25 .002490 .002490 .000601 -.000311 -.000406 -.000406 |
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O2 .0843 .1899 .2177 .002116 .003205 .001782 .000996 -.000106 -.000600 |
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O3 .2642 .1020 .0923 .003019 .003112 .001001 .000311 -.000406 -.000194 |
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F 0 0 0 .001712 .001712 .002893 0 0 0 |
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Wat4 .2128 .4498 .0900 .008216 .003517 .001501 -.000405 -.000106 -.000706 |
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Brownmillerite |
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Colville A A, Geller S |
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Acta Crystallographica B27 (1971) 2311-2315 |
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The crystal structure of brownmillerite, Ca2FeAlO5 |
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Locality: synthetic |
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Note: no bond lengths could be reproduced |
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_database_code_amcsd 0009418 |
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5.584 14.60 5.374 90 90 90 Ibm2 |
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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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Ca .0273 .1087 .4920 .0045 .0008 .0079 .0001 -.0002 -.0000 |
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Fe1 0 0 .0000 .76 .0015 .0011 .0029 0 0 .0000 |
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Fe2 .9283 .25 .9533 .24 .0018 .0004 .0025 0 -.0007 0 |
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Al1 0 0 .0000 .24 .0015 .0011 .0029 0 0 .0000 |
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Al2 .9283 .25 .9533 .76 .0018 .0004 .0025 0 -.0007 0 |
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O1 .2523 .9861 .2491 .0027 .0011 .0069 -.0005 -.0002 -.0005 |
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O2 .0680 .1439 .0246 .0055 .0012 .0082 .0006 -.0016 .0008 |
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O3 .8607 .25 .6193 .0036 .0008 .0074 0 -.0007 0 |
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|
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Brownmillerite |
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Colville A, Geller S |
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Acta Crystallographica B28 (1972) 3196-3200 |
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Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5 |
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_cod_database_code 1000040 |
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_database_code_amcsd 0009431 |
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5.588 14.61 5.380 90 90 90 Ibm2 |
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atom x y z occ |
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Ca1 .0270 .1084 .4910 |
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Fe1 0 0 0 .85 |
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Al1 0 0 0 .15 |
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Fe2 .9293 .25 .9516 .55 |
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Al2 .9293 .25 .9516 .45 |
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O1 .2533 .9856 .2520 |
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O2 .0687 .1429 .0269 |
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O3 .8668 .25 .6147 |
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Al0.72 Ca2 Fe1.28 O5 |
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Colville A, Geller S |
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Acta Crystallographica B28 (1972) 3196-3200 |
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Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5 |
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_cod_database_code 1200007 |
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_database_code_amcsd 0018286 |
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5.583 14.58 5.374 90 90 90 Ibm2 |
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atom x y z occ |
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Ca1 .0270 .1084 .4907 |
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Fe1 0 0 0 .83 |
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Al1 0 0 0 .17 |
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Fe2 .9291 .25 .9520 .45 |
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Al2 .9291 .25 .9520 .55 |
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O1 .2525 .9859 .2503 |
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O2 .0683 .1429 .256 |
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O3 .8653 .25 .6133 |
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Oligoclase |
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Phillips M W, Colville A A, Ribbe P H |
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Zeitschrift fur Kristallographie 133 (1971) 43-65 |
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The crystal structures of two oligoclases: a comparison with low and high albite |
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Locality: Camedo, Switzerland |
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Sample: An16 |
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_database_code_amcsd 0010721 |
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8.154 12.823 7.139 94.06 116.50 88.59 C-1 |
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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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Na .2685 .9949 .1423 .821 4.8 .0082 .0138 .0296 .0004 .0033 -.0147 |
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Ca .2685 .9949 .1423 .179 4.8 .0082 .0138 .0296 .0004 .0033 -.0147 |
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AlT1o .0079 .1673 .2104 .744 1.13 .0060 .0018 .0067 -.0006 .0028 .0003 |
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SiT1o .0079 .1673 .2104 .256 1.13 .0060 .0018 .0067 -.0006 .0028 .0003 |
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AlT1m .0035 .8189 .2347 .112 .85 .0045 .0013 .0050 .0003 .0020 .0003 |
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SiT1m .0035 .8189 .2347 .888 .85 .0045 .0013 .0050 .0003 .0020 .0003 |
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AlT2o .6902 .1099 .3160 .158 .92 .0044 .0012 .0059 -.0002 .0020 .0001 |
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SiT2o .6902 .1099 .3160 .842 .92 .0044 .0012 .0059 -.0002 .0020 .0001 |
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AlT2m .6823 .8806 .3589 .165 .87 .0038 .0012 .0060 .0001 .0019 .0002 |
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SiT2m .6823 .8806 .3589 .835 .87 .0038 .0012 .0060 .0001 .0019 .0002 |
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OA1 .0052 .1312 .9716 |
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OA2 .5891 .9954 .2797 1.4 .0054 .0016 .0087 -.0003 .0023 .0007 |
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OBo .8125 .1090 .1900 1.6 .0073 .0025 .0105 -.0006 .0041 -.0002 |
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OBm .8190 .8513 .2532 2.1 .0105 .0029 .0161 .0007 .0084 .0002 |
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OCo .0143 .2983 .2740 1.6 .0065 .0025 .0101 -.0009 .0032 -.0008 |
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OCm .0209 .6916 .2246 1.6 .0083 .0024 .0102 .0005 .0037 .0001 |
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ODo .2032 .1092 .3871 1.5 .0079 .0023 .0083 .0002 .0028 .0006 |
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ODm .1854 .8673 .4334 1.6 .0082 .0022 .0100 .0000 .0024 -.0002 |
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|
Oligoclase |
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Phillips M W, Colville A A, Ribbe P H |
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Zeitschrift fur Kristallographie 133 (1971) 43-65 |
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The crystal structures of two oligoclases: a comparison with low and high albite |
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Locality: Camedo, Switzerland |
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Sample: An28 |
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_database_code_amcsd 0010722 |
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8.169 12.851 7.124 93.63 116.40 89.46 C-1 |
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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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Na .2689 .0040 .1331 .723 5.4 .0060 .0189 .0374 .0011 .0010 -.0219 |
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Ca .2689 .0040 .1331 .277 5.4 .0060 .0189 .0374 .0011 .0010 -.0219 |
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AlT1o .0078 .1658 .2124 .625 .92 .0053 .0017 .0051 -.0005 .0023 .0003 |
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SiT1o .0078 .1658 .2124 .375 .92 .0053 .0017 .0051 -.0005 .0023 .0003 |
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AlT1m .0035 .8178 .2328 .211 .85 .0044 .0016 .0042 .0005 .0015 .0004 |
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SiT1m .0035 .8178 .2328 .789 .85 .0044 .0016 .0042 .0005 .0015 .0004 |
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AlT2o .6882 .1095 .3169 .217 .81 .0039 .0012 .0051 .0000 .0016 .0004 |
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SiT2o .6882 .1095 .3169 .783 .81 .0039 .0012 .0051 .0000 .0016 .0004 |
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AlT2m .6824 .8796 .3574 .224 .82 .0038 .0013 .0053 .0001 .0019 .0003 |
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SiT2m .6824 .8796 .3574 .776 .82 .0038 .0013 .0053 .0001 .0019 .0003 |
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OA1 .0049 .1304 .9766 2.0 .0110 .0030 .0079 .0006 .0044 .0011 |
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OA2 .5871 .9938 .2789 1.0 .0050 .0015 .0078 -.0004 .0025 .0010 |
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OBo .8135 .1072 .1903 1.6 .0080 .0024 .0104 -.0009 .0045 .0002 |
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OBm .8189 .8511 .2507 2.3 .0094 .0031 .0169 .0006 .0073 .0007 |
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OCo .0148 .2949 .2771 1.7 .0074 .0023 .0102 -.0007 .0025 .0004 |
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OCm .0188 .6902 .2187 1.5 .0075 .0025 .0080 .0015 .0017 -.0001 |
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ODo .2007 .1091 .3866 1.3 .0058 .0024 .0073 .0005 .0019 .0004 |
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ODm .1878 .8670 .4320 1.3 .0071 .0030 .0073 -.0006 .0088 -.0008 |
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|
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