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Devilline |
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Sabelli C, Zanazzi P F |
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Acta Crystallographica B28 (1972) 1182-1189 |
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The crystal structure of devillite |
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Locality: Herrengrund, Hungary |
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Note: z-coordinate of Cu7 altered to match reported bond lengths |
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_database_code_amcsd 0009434 |
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20.870 6.135 22.191 90 102.73 90 P2_1/c |
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atom x y z Biso |
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Ca1 .0071 .3314 .1502 1.18 |
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Ca2 .5105 .6670 .1506 1.36 |
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Cu1 .2469 .4984 .0002 1.90 |
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Cu2 .2542 .0018 .0024 1.92 |
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Cu3 .2560 .7578 .1242 1.91 |
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Cu4 .2591 .2546 .1258 2.05 |
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Cu5 .2500 .5199 .2515 1.67 |
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Cu6 .2500 .0211 .2482 1.80 |
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Cu7 .2436 .2538 .3741 2.05 |
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Cu8 .2458 .7592 .3736 2.06 |
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S1 .1060 .0610 .0533 1.25 |
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S2 .0957 .0302 .2854 1.17 |
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S3 .4031 .4617 .2125 1.27 |
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S4 .3947 .4365 .4463 1.27 |
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O1 .0834 .3430 .4909 1.13 |
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O2 .0595 .8672 .0548 2.11 |
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O3 .0896 .2196 .1000 1.49 |
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O4 .1754 .0145 .0660 1.80 |
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O5 .0818 .1802 .2323 1.69 |
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O6 .0596 .8447 .2672 4.77 |
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O7 .0681 .1160 .3375 2.72 |
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O8 .1672 .9968 .3065 2.14 |
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O9 .4285 .3744 .1624 2.20 |
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O10 .3328 .4906 .1938 1.94 |
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O11 .4126 .2968 .2652 4.25 |
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O12 .4341 .6925 .2267 1.55 |
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O13 .4060 .2721 .3993 3.86 |
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O14 .3232 .4816 .4298 1.86 |
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O15 .4059 .1762 .0085 2.16 |
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O16 .4254 .6517 .4461 2.03 |
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OH17 .2923 .7416 .0494 1.37 |
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OH18 .2914 .2505 .0522 1.11 |
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OH19 .2079 .4898 .0873 1.10 |
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OH20 .3058 -.0023 .1631 1.37 |
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OH21 .2132 .7444 .1956 .87 |
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OH22 .2128 .2519 .1959 1.63 |
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OH23 .2923 .7667 .3046 2.71 |
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OH24 .2889 .2454 .3054 1.27 |
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OH25 .1966 .5134 .3353 2.70 |
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OH26 .2941 .9898 .4145 3.32 |
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OH27 .2030 .7321 .4482 1.68 |
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OH28 .2020 .2597 .4500 2.06 |
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Wat29 .0701 .6567 .1610 .76 |
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Wat30 .0577 .5324 .3773 2.53 |
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Wat31 .0448 .9112 .4530 2.34 |
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Wat32 .4403 .5932 .0441 3.43 |
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Wat33 .4501 .9931 .1190 2.66 |
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Wat34 .4213 .8496 .3373 .76 |
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