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Talnakhite |
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Hall S R, Gabe E J |
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American Mineralogist 57 (1972) 368-380 |
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The crystal structure of talnakhite, Cu18Fe16S32 |
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model B |
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Note: Cu3-U33 changed to match symmetry constraints |
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_database_code_amcsd 0000272 |
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10.593 10.593 10.593 90 90 90 I-43m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 0 .0083 .0083 .0083 0 0 0 |
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Cu2 .2571 0 0 .5 .0132 .0166 .0166 0 0 .0016 |
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Fe2 .2571 0 0 .5 .0132 .0166 .0166 0 0 .0016 |
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Cu3 .5 .25 0 .5 .0158 .0147 .0158 0 0 0 |
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Fe3 .5 .25 0 .5 .0158 .0147 .0158 0 0 0 |
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Cu4 .2528 .2528 .2528 .0204 .0204 .0204 -.0002 -.0002 -.0002 |
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Cu5 .5 0 0 .02 1.00 |
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Fe5 .5 0 0 .02 1.00 |
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S1 .1245 .1245 .1245 .0154 .0154 .0154 -.0018 -.0018 -.0018 |
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S2 .1209 .3737 .3737 .0123 .0129 .0129 -.0003 -.0003 -.0009 |
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Epidote |
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Gabe E J, Portheine J C, Whitlow S H |
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American Mineralogist 58 (1973) 218-223 |
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A reinvestigation of the epidote structure: Confirmation of the iron location |
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sample HEP |
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_database_code_amcsd 0000308 |
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8.8877 5.6275 10.1517 90 115.383 90 P2_1/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .33959 .75 .04766 .00434 .00411 .00490 0 .00186 0 |
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Si2 .68429 .25 .27454 .00522 .00436 .00541 0 .00224 0 |
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Si3 .18393 .75 .31837 .00399 .00483 .00468 0 .00204 0 |
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Ca1 .75715 .75 .15156 .01115 .00770 .00855 0 .00665 0 |
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Ca2 .60486 .75 .42399 .00993 .01667 .00660 0 .00278 0 |
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Al1 0 0 0 .00427 .00331 .00520 -.00234 .00177 .00042 |
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Al2 0 0 .5 .00459 .00390 .00618 0 .00204 -.00005 |
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Fe3 .29386 .25 .22419 .84 .00482 .00643 .00625 0 .00182 0 |
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Al3 .29386 .25 .22419 .16 .00482 .00643 .00625 0 .00182 0 |
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H .043 .25 .325 |
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O1 .23425 .99441 .04150 .00591 .00536 .01148 .00085 .00403 .00048 |
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O2 .30396 .98255 .35529 .00830 .00746 .00820 -.00293 .00381 -.00082 |
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O3 .79503 .01341 .33935 .00726 .00566 .01040 .00055 -.00013 -.00006 |
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O4 .05292 .25 .12948 .00664 .00501 .00562 0 .00220 0 |
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O5 .04158 .75 .14534 .00606 .00574 .00532 0 .00146 0 |
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O6 .06715 .75 .40688 .00858 .00581 .00963 0 .00633 0 |
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O7 .51486 .75 .18053 .00636 .01055 .00816 0 .00067 0 |
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O8 .52547 .25 .30809 .01030 .01595 .01613 0 .00984 0 |
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O9 .62769 .25 .09895 .01745 .02118 .00782 0 .00753 0 |
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O10 .08228 .25 .42852 .00805 .00528 .00882 0 .00502 0 |
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Epidote |
|
Gabe E J, Portheine J C, Whitlow S H |
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American Mineralogist 58 (1973) 218-223 |
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A reinvestigation of the epidote structure: Confirmation of the iron location |
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sample LEP |
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_database_code_amcsd 0000309 |
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8.8802 5.6043 10.1511 90 115.455 90 P2_1/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .75972 .75 .15373 .01127 .00944 .00885 0 .00629 0 |
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Ca2 .60660 .75 .42363 .01032 .01609 .00721 0 .00333 0 |
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Si1 .33880 .75 .04804 .00485 .00528 .00471 0 .00173 0 |
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Si2 .68054 .25 .27507 .00595 .00560 .00502 0 .00202 0 |
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Si3 .18304 .75 .31686 .00476 .00611 .00468 0 .00214 0 |
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Al1 0 0 0 .00557 .00471 .00581 -.00048 .00197 -.00031 |
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Al2 0 0 .5 .00549 .00464 .00599 .00028 .00181 .00017 |
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Al3 .29085 .25 .22415 .60 .00472 .00669 .00574 0 .00162 0 |
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Fe3 .29095 .25 .22415 .40 .00472 .00669 .00574 0 .00162 0 |
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O1 .23427 .99603 .04377 .00683 .00662 .01011 .00067 .00375 .00079 |
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O2 .30189 .98442 .35306 .00838 .00926 .00728 -.00268 .00390 -.00133 |
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O3 .79037 .01259 .34346 .00675 .00611 .01011 .00075 -.00049 -.00051 |
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O4 .05360 .25 .13082 .00691 .00620 .00430 0 .00222 0 |
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O5 .04009 .75 .14389 .00634 .00609 .00407 0 .00186 0 |
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O6 .06242 .75 .40295 .00792 .00604 .00734 0 .00511 0 |
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O7 .51600 .75 .17858 .00640 .00995 .00789 0 .00141 0 |
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O8 .51639 .25 .30150 .01241 .01338 .01708 0 .01108 0 |
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O9 .63540 .25 .10181 .02130 .02206 .00855 0 .00944 0 |
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O10 .07498 .25 .42501 .00916 .00609 .00699 0 .00544 0 |
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H .079 .25 .338 |
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Vesuvianite |
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Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
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The Canadian Mineralogist 13 (1975) 15-21 |
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The crystal structures of three Canadian vesuvianites |
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Sample: #1 Great Slave Lake |
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_database_code_amcsd 0005100 |
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15.516 15.516 11.769 90 90 90 *P4/nnc |
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.25 .25 .25 |
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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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Si1 -.25 .25 0 .00062 .00062 .00084 0 0 0 |
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Si2 -.18095 .04039 .87113 .00046 .00046 .00086 -.00001 -.00004 .00007 |
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Si3 -.08263 -.15099 .36485 .00086 .00037 .00090 .00004 .00000 -.00003 |
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Ca1 -.25 .25 .25 .00127 .00067 .00063 0 0 0 |
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Ca2 -.18893 .04379 .37938 .00055 .00071 .00091 .00006 -.00007 .00000 |
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Ca3 -.10047 -.17982 .88629 .00078 .00068 .00212 .00016 -.00044 -.00016 |
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CaC -.25 -.25 .14092 .460 .00109 .00109 .00216 0 0 0 |
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FeC -.25 -.25 .14092 .040 .00109 .00109 .00216 0 0 0 |
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FeB -.25 -.25 .05702 .558 .00062 .00062 .00860 0 0 0 |
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Al -.11319 .12107 .12631 .876 .00064 .00067 .00112 -.00003 .00009 -.00002 |
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Fe -.11319 .12107 .12631 .124 .00064 .00067 .00112 -.00003 .00009 -.00002 |
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AlA 0 0 0 .998 .00043 .00043 .00118 .00013 -.00001 .00001 |
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FeA 0 0 0 .002 .00043 .00043 .00118 .00013 -.00001 .00001 |
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O1 -.22040 .17294 .08628 .00122 .00073 .00118 -.00010 -.00003 .00008 |
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O2 -.11681 .15987 .27910 .00078 .00099 .00166 -.00030 -.00036 .00006 |
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O3 -.04907 .22158 .07539 .00089 .00070 .00121 .00000 .00017 -.00016 |
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O4 -.06169 .10677 .47056 .00085 .00081 .00150 -.00004 -.00028 .00040 |
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O5 -.16969 .01546 .17907 .00087 .00132 .00138 .00045 -.00002 .00007 |
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O6 -.11719 -.27076 .05942 .00200 .00091 .00189 .00034 .00029 .00047 |
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O7 .05622 .17440 .32233 .00073 .00105 .00188 .00011 .00003 .00005 |
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O8 -.06063 -.09039 .06656 .00072 .00078 .00177 -.00003 .00029 .00017 |
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O9 -.14457 -.14457 .25 .00134 .00134 .00097 -.00057 -.00024 .00024 |
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O10 -.25 -.25 .86625 .00111 .00111 .00422 0 0 0 |
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OH -.00425 .06216 .13628 .61 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
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F -.00425 .06216 .13628 .39 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
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|
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Vesuvianite |
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Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
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The Canadian Mineralogist 13 (1975) 15-21 |
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The crystal structures of three Canadian vesuvianites |
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Sample: #2 Bancroft |
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_database_code_amcsd 0005101 |
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15.558 15.558 11.810 90 90 90 *P4/nnc |
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.25 .25 .25 |
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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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Si1 -.25 .25 0 .00064 .00064 .00085 0 0 0 |
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Si2 -.18077 .03960 .87142 .00058 .00062 .00095 .00001 -.00001 .00003 |
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Si3 -.08349 -.15075 .36462 .00097 .00043 .00092 .00000 -.00003 -.00007 |
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Ca1 -.25 .25 .25 .94 .00202 .00128 .00190 0 0 0 |
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Na1 -.25 .25 .25 .06 .00202 .00128 .00190 0 0 0 |
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Ca2 -.18907 .04441 .37936 .94 .00071 .00093 .00115 .00005 -.00005 .00002 |
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Na2 -.18907 .04441 .37936 .06 .00071 .00093 .00115 .00005 -.00005 .00002 |
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Ca3 -.10067 -.17941 .88598 .94 .00091 .00085 .00271 .00011 -.00054 .00031 |
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Na3 -.10067 -.17941 .88598 .06 .00091 .00085 .00271 .00011 -.00054 .00031 |
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CaC -.25 -.25 .14123 .524 .00087 .00087 .00383 0 0 0 |
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FeB -.25 -.25 .04521 .431 .00032 .00032 .00709 0 0 0 |
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CaB -.25 -.25 .04521 .068 .00032 .00032 .00709 0 0 0 |
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Al -.11095 .12038 .12775 .743 .00066 .00057 .00076 -.00012 .00015 -.00008 |
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Fe -.11095 .12038 .12775 .257 .00066 .00057 .00076 -.00012 .00015 -.00008 |
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AlA 0 0 0 .00019 .00016 .00075 .00010 .00004 .00006 |
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O1 -.21967 .17240 .08474 .00087 .00081 .00143 -.00002 .00004 .00034 |
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O2 -.11603 .15938 .27942 .00094 .00090 .00140 -.00021 -.00013 .00012 |
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O3 -.04876 .22176 .07560 .00102 .00060 .00095 .00014 .00012 .00007 |
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O4 -.06110 .10669 .47051 .00078 .00076 .00109 .00011 -.00018 .00007 |
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O5 -.17054 .01480 .17936 .00086 .00111 .00146 .00023 .00023 .00025 |
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O6 -.11913 -.27181 .05890 .00169 .00090 .00185 .00030 .00024 .00052 |
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O7 .05680 .17486 .32239 .00087 .00113 .00187 .00012 .00007 -.00016 |
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O8 -.06083 -.09074 .06683 .00064 .00075 .00175 .00000 .00022 .00013 |
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O9 -.14482 -.14482 .25 .00121 .00121 .00089 .00022 .00001 -.00001 |
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O10 -.25 -.25 .86738 .00115 .00115 .00327 0 0 0 |
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OH -.00463 .06174 .13521 .00085 .00081 .00106 -.00002 -.00007 -.00011 |
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|
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| |
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Vesuvianite |
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Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
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The Canadian Mineralogist 13 (1975) 15-21 |
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The crystal structures of three Canadian vesuvianites |
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Sample: #3 Wakefield |
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_database_code_amcsd 0005102 |
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15.5430 15.5430 11.7905 90 90 90 *P4/nnc |
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.25 .25 .25 |
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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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Si1 -.25 .25 0 .00046 .00046 .00141 0 0 0 |
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Si2 -.18083 .04058 .87117 .00041 .00050 .00124 .00001 -.00003 -.00007 |
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Si3 -.08275 -.15068 .36481 .00080 .00043 .00129 .00005 .00005 -.00003 |
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Ca1 -.25 .25 .25 .00081 .00047 .00122 0 0 0 |
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Ca2 -.18903 .04377 .37959 .00037 .00059 .00103 .00005 -.00005 .00001 |
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Ca3 -.10024 -.17980 .88584 .00073 .00066 .00278 -.00021 -.00049 .00022 |
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CaC -.25 -.25 .13959 .00032 .00032 .00273 0 0 0 |
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FeB -.25 -.25 .04842 .00045 .00045 .00910 0 0 0 |
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Al -.11252 .12111 .12645 .73 .00048 .00047 .00131 .00001 .00011 -.00002 |
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Mg -.11252 .12111 .12645 .17 .00048 .00047 .00131 .00001 .00011 -.00002 |
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Fe -.11252 .12111 .12645 .06 .00048 .00047 .00131 .00001 .00011 -.00002 |
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Ti -.11252 .12111 .12645 .04 .00048 .00047 .00131 .00001 .00011 -.00002 |
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AlA 0 0 0 .00048 .00052 .00148 .00003 -.00001 -.00004 |
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O1 -.22031 .17320 .08583 .00086 .00044 .00131 -.00002 -.00008 -.00012 |
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O2 -.11715 .15951 .27837 .00061 .00072 .00179 -.00009 -.00027 .00008 |
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O3 -.04932 .22170 .07689 .00076 .00055 .00144 .00003 .00001 -.00006 |
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O4 -.06174 .10611 .47074 .00072 .00042 .00156 -.00002 -.00020 .00010 |
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O5 -.16955 .01587 .17879 .00073 .00100 .00164 -.00029 .00025 .00011 |
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O6 -.11777 -.27110 .05877 .00172 .00076 .00227 -.00038 .00034 -.00042 |
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O7 .05603 .17329 .32195 .00051 .00097 .00217 .00012 -.00004 .00015 |
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O8 -.06090 -.09017 .06540 .00047 .00056 .00213 -.00008 .00048 -.00016 |
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O9 -.14406 -.14406 .25 .00102 .00102 .00107 -.00017 -.00022 .00021 |
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O10 -.25 -.25 .86066 .00043 .00043 .01229 0 0 0 |
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OH -.00441 .06214 .13594 .00053 .00049 .00113 .00007 .00001 .00012 |
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|
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Costibite |
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Rowland J F, Gabe E J, Hall S R |
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The Canadian Mineralogist 13 (1975) 188-196 |
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The crystal structures of costibite (CoSbS) and paracostibite(CoSbS) |
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_database_code_amcsd 0005114 |
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4.873 5.852 3.608 90 90 90 Pn2_1m |
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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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Co .2806 0 0 .0069 .0054 .0045 -.0003 0 0 |
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Sb .0412 .3740 0 .0068 .0054 .0045 -.0005 0 0 |
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S .4540 .6337 0 .0068 .0049 .0035 -.0003 0 0 |
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|
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Paracostibite |
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Rowland J F, Gabe E J, Hall S R |
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The Canadian Mineralogist 13 (1975) 188-196 |
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The crystal structures of costibite (CoSbS) and paracostibite(CoSbS) |
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_database_code_amcsd 0005115 |
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5.842 5.951 11.666 90 90 90 Pbca |
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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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Co .0136 .1657 .3841 .0035 .0041 .0028 .0000 -.0003 .0001 |
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Sb .1180 .0500 .1800 .0039 .0040 .0032 -.0002 .0003 -.0002 |
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S -.1333 .3095 .0659 .0045 .0048 .0023 -.0007 .0001 .0001 |
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|
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Eriochalcite |
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Brownstein S, Han N F, Gabe E, LePage Y |
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Zeitschrift fur Kristallographie 189 (1989) 13-15 |
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A redetermination of the crystal structure of cupric chloride dihydrate |
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Locality: synthetic |
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_database_code_amcsd 0010986 |
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7.4141 8.0886 3.7458 90 90 90 Pbmn |
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atom x y z Biso |
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Cu 0 0 0 1.67 |
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Cl .23998 0 .3798 1.79 |
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O 0 .2402 0 2.52 |
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H .099 .275 .064 5.4 |
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|
| Download AMC data (View Text File)
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|
| |
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