American Mineralogist Crystal Structure Database

1 matching records for this search.

Devilline
Download hom/devilline.pdf
Sabelli C, Zanazzi P F
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=28&spage=1182
Acta Crystallographica B28 (1972) 1182-1189
The crystal structure of devillite
Locality: Herrengrund, Hungary
Note: z-coordinate of Cu7 altered to match reported bond lengths
_database_code_amcsd 0009434
20.870 6.135 22.191 90 102.73 90 P2_1/c
atom      x      y     z Biso
Ca1   .0071  .3314 .1502 1.18
Ca2   .5105  .6670 .1506 1.36
Cu1   .2469  .4984 .0002 1.90
Cu2   .2542  .0018 .0024 1.92
Cu3   .2560  .7578 .1242 1.91
Cu4   .2591  .2546 .1258 2.05
Cu5   .2500  .5199 .2515 1.67
Cu6   .2500  .0211 .2482 1.80
Cu7   .2436  .2538 .3741 2.05
Cu8   .2458  .7592 .3736 2.06
S1    .1060  .0610 .0533 1.25
S2    .0957  .0302 .2854 1.17
S3    .4031  .4617 .2125 1.27
S4    .3947  .4365 .4463 1.27
O1    .0834  .3430 .4909 1.13
O2    .0595  .8672 .0548 2.11
O3    .0896  .2196 .1000 1.49
O4    .1754  .0145 .0660 1.80
O5    .0818  .1802 .2323 1.69
O6    .0596  .8447 .2672 4.77
O7    .0681  .1160 .3375 2.72
O8    .1672  .9968 .3065 2.14
O9    .4285  .3744 .1624 2.20
O10   .3328  .4906 .1938 1.94
O11   .4126  .2968 .2652 4.25
O12   .4341  .6925 .2267 1.55
O13   .4060  .2721 .3993 3.86
O14   .3232  .4816 .4298 1.86
O15   .4059  .1762 .0085 2.16
O16   .4254  .6517 .4461 2.03
OH17  .2923  .7416 .0494 1.37
OH18  .2914  .2505 .0522 1.11
OH19  .2079  .4898 .0873 1.10
OH20  .3058 -.0023 .1631 1.37
OH21  .2132  .7444 .1956  .87
OH22  .2128  .2519 .1959 1.63
OH23  .2923  .7667 .3046 2.71
OH24  .2889  .2454 .3054 1.27
OH25  .1966  .5134 .3353 2.70
OH26  .2941  .9898 .4145 3.32
OH27  .2030  .7321 .4482 1.68
OH28  .2020  .2597 .4500 2.06
Wat29 .0701  .6567 .1610  .76
Wat30 .0577  .5324 .3773 2.53
Wat31 .0448  .9112 .4530 2.34
Wat32 .4403  .5932 .0441 3.43
Wat33 .4501  .9931 .1190 2.66
Wat34 .4213  .8496 .3373  .76
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