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Lopezite |
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Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M, |
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Wu P, Photinos P, Abrahams S C |
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Acta Crystallographica B60 (2004) 705-715 |
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Phase transitions in K2Cr3O7 and structural redetermination of phase II |
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Locality: synthetic |
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Sample: Crystal 1 |
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_database_code_amcsd 0009931 |
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7.3807 7.4593 13.3910 96.205 98.033 90.914 P-1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cr1 .59179 .76891 .60724 .0190 .0207 .0186 .00273 .00384 .00238 |
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Cr2 .79289 .80674 .41375 .0181 .0203 .0188 .00215 .00358 .00476 |
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Cr3 .81711 .42584 .11354 .0192 .0183 .0185 -.00111 .00035 .00206 |
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Cr4 .81344 .15250 -.08323 .0171 .0182 .0197 .00068 .00301 .00111 |
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K1 .10341 .66917 .64038 .0375 .0315 .0237 -.0073 .0020 .0055 |
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K2 .25001 .76710 .34950 .0327 .0273 .0290 -.0025 .0094 .00208 |
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K3 .66252 -.08518 .15847 .0236 .0243 .0261 -.00002 .00360 .0090 |
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K4 .69509 .65240 -.13583 .0373 .0302 .0278 .0102 .0035 .0023 |
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O1 .7201 .6124 .64937 .0328 .0319 .0380 .0093 -.0001 .0100 |
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O2 .5550 .9102 .70198 .0434 .0336 .0294 .0031 .0162 -.0029 |
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O3 .4024 .6849 .54525 .0264 .0461 .0338 -.0043 -.0020 .0044 |
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O4 .7076 .8937 .52700 .0381 .0248 .0294 .0010 .0168 .0027 |
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O5 .9595 .6749 .44295 .0272 .0328 .0274 .0107 .0032 .0068 |
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O6 .8687 .9709 .36065 .0423 .0280 .0324 -.0014 .0109 .0117 |
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O7 .6345 .6952 .33667 .0273 .0438 .0344 -.0053 -.0018 -.0003 |
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O8 .6891 .2927 .16402 .0302 .0290 .0336 -.0070 .0084 .0045 |
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O9 .9757 .5181 .19989 .0301 .0366 .0220 -.0105 .0000 -.0010 |
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O10 .6948 .5751 .06114 .0407 .0317 .0310 .0140 .0024 .0053 |
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O11 .9299 .2957 .02274 .0195 .0269 .0254 .0000 .0004 -.0026 |
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O12 .6919 -.0006 -.04330 .0368 .0245 .0278 -.0078 .0055 .0046 |
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O13 .9600 .0608 -.14886 .0290 .0431 .0396 .0067 .0123 -.0068 |
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O14 .6770 .2738 -.15168 .0269 .0249 .0286 .0022 -.0016 .0065 |
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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
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Lopezite |
|
Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M, |
|
Wu P, Photinos P, Abrahams S C |
|
Acta Crystallographica B60 (2004) 705-715 |
|
Phase transitions in K2Cr3O7 and structural redetermination of phase II |
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Locality: synthetic |
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Sample: Crystal 2 |
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_database_code_amcsd 0009932 |
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7.3837 7.4622 13.3949 96.204 98.046 90.943 P-1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cr1 .59177 .76886 .60724 .0186 .0208 .0189 .0025 .0038 .0025 |
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Cr2 .79290 .80680 .41370 .0179 .0206 .0188 .0021 .0039 .0048 |
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Cr3 .81703 .42577 .11362 .0187 .0184 .0188 -.0013 .0003 .0019 |
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Cr4 .81338 .15247 -.08318 .0167 .0183 .0200 .0003 .0030 .0010 |
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K1 .10346 .66920 .64034 .0371 .0311 .0243 -.0073 .0021 .0055 |
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K2 .25016 .76715 .34962 .0322 .0268 .0291 -.0030 .0099 .0020 |
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K3 .66245 -.08530 .15847 .0234 .0244 .0259 -.0003 .0036 .0008 |
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K4 .69492 .65228 -.13585 .0374 .0296 .0278 .0103 .0039 .0022 |
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O1 .7196 .6125 .6490 .0320 .0309 .0400 .0097 -.0003 .0100 |
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O2 .5547 .9100 .7017 .0420 .0346 .0304 .0037 .0152 -.0026 |
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O3 .4024 .6852 .5451 .0274 .0450 .0334 -.0046 -.0022 .0064 |
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O4 .7076 .8928 .52682 .0368 .0248 .0320 .0016 .0165 .0028 |
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O5 .9591 .6753 .44298 .0276 .0316 .0285 .0115 .0034 .0064 |
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O6 .8688 .9716 .3608 .0410 .0273 .0318 -.0026 .0097 .0098 |
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O7 .6344 .6951 .3365 .0287 .0430 .0331 -.0042 -.0020 .0007 |
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O8 .6890 .2929 .1638 .0298 .0291 .0320 -.0064 .0081 .0036 |
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O9 .9756 .5180 .20002 .0300 .0358 .0221 -.0102 .0000 -.0012 |
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O10 .6949 .5755 .0612 .0416 .0291 .0313 .0130 .0024 .0048 |
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O11 .9293 .2959 .02274 .0182 .0270 .0260 -.0010 -.0002 -.0014 |
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O12 .6919 -.0003 -.04335 .0360 .0245 .0276 -.0072 .0047 .0036 |
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O13 .9604 .0612 -.1486 .0291 .0411 .0390 .0070 .0130 -.0064 |
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O14 .6774 .2736 -.15180 .0263 .0250 .0300 .0020 -.0017 .0047 |
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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
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Na9[P2W15Nb3O62].2C2H3N.23H2O |
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Finke R G, Lyon D K, Nomiya K, Weakley T J R |
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Acta Crystallographica C46 (1990) 1592-1596 |
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Structure of nonasodium alpha-triniobatopentadecawolframatodiphosphate- |
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acetonitrile-water(1/2/23), Na9[P2W15Nb3O62].2CH3CN.23H2O |
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_database_code_amcsd 0010175 |
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13.341 15.890 21.395 87.85 77.18 71.87 P-1 |
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atom x y z occ Biso |
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W1 .63511 .60820 .17508 .72 1.45 |
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Nb1 .63511 .60820 .17508 .28 1.45 |
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W2 .59018 .60882 .33811 .72 1.56 |
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Nb2 .59018 .60882 .33811 .28 1.56 |
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W3 .84685 .54932 .24896 .72 1.61 |
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Nb3 .84685 .54932 .24896 .28 1.61 |
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W4 .47121 .45779 .17925 1.16 |
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W5 .42456 .46031 .33962 1.22 |
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W6 .65101 .39637 .42044 1.25 |
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W7 .90477 .33643 .33172 1.25 |
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W8 .95574 .33607 .15602 1.24 |
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W9 .74901 .39407 .08262 1.17 |
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W10 .47415 .22095 .17605 1.20 |
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W11 .42854 .22174 .33648 1.23 |
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W12 .65517 .15927 .41608 1.24 |
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W13 .90925 .09897 .32718 1.22 |
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W14 .95938 .09850 .15288 1.24 |
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W15 .74951 .15686 .08035 1.13 |
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Nb1 .64115 -.01548 .16825 .72 1.4 |
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W1 .64115 -.01548 .16825 .28 1.4 |
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Nb2 .59840 -.01493 .33047 .72 1.4 |
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W2 .59840 -.01493 .33047 .28 1.4 |
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Nb3 .85479 -.07505 .24081 .72 1.4 |
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W3 .85479 -.07505 .24081 .28 1.4 |
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P1 .6934 .4081 .2517 1.2 |
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P2 .6971 .1500 .2479 1.0 |
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Na1 .7002 .7780 .0547 2.5 |
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Na2 .2954 -.1522 .2359 4.5 |
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Na3 .2570 -.0715 .0927 3.5 |
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Na4 .0047 .3296 -.0226 4.0 |
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Na5 .0182 .6891 .1677 4.8 |
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Na6 .5840 .7985 .4548 4.6 |
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Na7 .6393 .1435 .6078 8.8 |
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O1 .6024 .6946 .1264 1.9 |
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O2 .5274 .6995 .3898 1.4 |
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O3 .9449 .5989 .2475 2.4 |
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O4 .3819 .4997 .1308 1.5 |
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O5 .3045 .5078 .3916 2.6 |
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O6 .6032 .4173 .5034 1.8 |
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O7 .0221 .3238 .3550 1.3 |
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O8 .0921 .3185 .1237 2.3 |
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O9 .7520 .4177 .0029 1.7 |
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O10 .3807 .2371 .1274 1.6 |
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O11 .3091 .2346 .3904 2.0 |
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O12 .6093 .1499 .4955 1.7 |
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O13 .0261 .0563 .3517 2.0 |
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O14 .0917 .0536 .1188 1.9 |
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O15 .7565 .1435 -.0022 1.6 |
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O16 .6086 -.0801 .1141 2.6 |
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O17 .5347 -.0777 .3851 2.9 |
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O18 .9609 -.1745 .2351 2.8 |
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O19 .6902 .5062 .2518 .6 |
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O20 .5778 .4072 .2535 1.7 |
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O21 .7697 .3644 .1892 .6 |
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O22 .7355 .3599 .3097 .9 |
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O23 .6976 .0520 .2478 1.3 |
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O24 .5785 .2067 .2543 .8 |
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O25 .7712 .1618 .1864 1.1 |
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O26 .7373 .1635 .3059 .9 |
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O27 .7693 .6144 .1875 2.1 |
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O28 .7370 .6153 .3176 1.5 |
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O29 .5672 .6663 .2593 1.4 |
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O30 .5668 -.0475 .2509 2.8 |
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O31 .7471 -.0946 .3105 1.7 |
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O32 .7823 -.0907 .1743 1.9 |
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O33 .5179 .5612 .1829 1.9 |
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O34 .4767 .5597 .3332 1.2 |
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O35 .6392 .5127 .3921 2.1 |
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O36 .8813 .4582 .3086 1.6 |
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O37 .9124 .4617 .1835 1.7 |
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O38 .7214 .5156 .1139 2.3 |
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O39 .5238 .0989 .1775 1.7 |
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O40 .4823 .1003 .3299 1.3 |
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O41 .6438 .0549 .3889 1.8 |
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O42 .8870 -.0048 .3030 1.0 |
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O43 .9229 -.0041 .1792 .6 |
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O44 .7193 .0548 .1072 1.0 |
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O45 .3762 .4956 .2610 2.2 |
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O46 .5202 .4117 .3948 1.1 |
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O47 .9559 .3062 .2425 1.3 |
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O48 .7989 .3758 .4110 1.0 |
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O49 .8952 .3723 .0820 1.0 |
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O50 .6025 .4095 .1163 1.2 |
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O51 .3789 .2282 .2593 .9 |
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O52 .5266 .2148 .3903 1.1 |
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O53 .8042 .1135 .4078 2.3 |
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O54 .9623 .1181 .2391 1.3 |
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O55 .8963 .1079 .0780 1.0 |
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O56 .6042 .2145 .1147 1.6 |
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O57 .4533 .3450 .1890 1.4 |
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O58 .4153 .3462 .3298 1.5 |
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O59 .6767 .2727 .4190 1.6 |
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O60 .8974 .2196 .3428 1.2 |
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O61 .9559 .2187 .1409 1.7 |
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O62 .7721 .2704 .0765 1.8 |
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O63 .8453 .7405 .1229 3.3 |
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O64 .9170 .2575 -.0683 4.4 |
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O65 .8101 .6238 .0186 4.7 |
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O66 .8471 .8114 -.0121 4.2 |
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O67 .4427 -.1590 .2815 3.0 |
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O68 .1717 -.1511 .1721 4.3 |
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O69 .5824 .8504 -.0122 3.9 |
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O70 .7581 .7549 .3828 4.4 |
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O71 .3635 -.0137 .0128 4.4 |
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O72 .6251 .6575 .5044 6 |
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O73 .3134 -.3022 .2665 4.6 |
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O74 .4160 -.1453 .1286 5.4 |
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O75 .6166 .9198 .5086 7 |
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O76 .1835 .6349 .1984 9 |
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O77 .7193 .2723 .5949 6 |
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O78 .9656 .4427 -.0942 5 |
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O79 .1688 -.1184 .3299 10 |
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O80 .2874 .0149 .3906 15 |
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O81 .9524 .9080 .0420 3 |
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O82 .2253 .4289 .0973 4 |
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O83 .8422 .9146 .4415 2 |
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N1 .2670 .0018 .2085 10 |
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N2 .6645 .2937 -.0916 9 |
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C1 .2433 .0703 .2265 10 |
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C2 .1792 .1819 .2256 12 |
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C3 .5868 .3289 -.0555 6 |
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C4 .4955 .3750 -.0140 8 |
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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
|
| |
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