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Samsonite |
 |
Bindi L, Evain M |
| |
American Mineralogist 92 (2007) 886-891 |
|
Gram-Charlier development of the atomic displacement factors into mineral |
|
structures: The case of samsonite, Ag4MnSb2S6 |
|
Locality: St. Andreasberg, Hartz Mountains, Germany |
|
Sample: T = 100 K |
|
_database_code_amcsd 0004356 |
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10.3702 8.0647 6.6400 90 92.676 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .31040 .23340 .57288 .01516 .01272 .02214 .01073 -.00658 .00194 -.00165 |
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Ag2 .49642 .96855 .76015 .02510 .0464 .01153 .01732 -.01374 .00128 -.00302 |
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Mn 0 0 .5 .00674 .0066 .0071 .0064 .0002 -.0003 .0004 |
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Sb .18530 .16043 .03909 .00684 .00748 .00654 .00644 .00079 -.00021 .00031 |
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S1 .09442 .26837 .34485 .0078 .0096 .0067 .0069 -.0001 .0001 .0002 |
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S2 .51780 .67229 .66814 .0078 .0081 .0087 .0065 .0007 -.0004 .0006 |
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S3 .26500 .41764 -.11521 .0080 .0080 .0070 .0090 -.0015 -.0001 .0005 |
|
|
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View JMOL 3-D Structure
|
| |
|
Samsonite |
|
Bindi L, Evain M |
| |
American Mineralogist 92 (2007) 886-891 |
|
Gram-Charlier development of the atomic displacement factors into mineral |
|
structures: The case of samsonite, Ag4MnSb2S6 |
|
Locality: St. Andreasberg, Hartz Mountains, Germany |
|
Sample: T = 300 K |
|
_database_code_amcsd 0004357 |
|
10.3861 8.1108 6.6630 90 92.639 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .30710 .24815 .57129 .04309 .03112 .0704 .02837 -.01957 .00785 -.00721 |
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Ag2 .49587 .97000 .76079 .06270 .1105 .0302 .0476 -.0348 .0056 -.01010 |
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Mn 0 0 .5 .01673 .0168 .0178 .0157 .0005 .00148 .00025 |
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Sb .184035 .16448 .03847 .01579 .01591 .01611 .01541 .00237 .00141 .00059 |
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S1 .09171 .26901 .34369 .01627 .0197 .0146 .0147 .0009 .0023 .0010 |
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S2 .51791 .67354 .66932 .01590 .0154 .0184 .0139 .0008 .00080 .0018 |
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S3 .26400 .42128 -.11123 .01807 .0157 .0167 .0219 -.0029 .0008 .0019 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Samsonite |
|
Bindi L, Evain M |
| |
American Mineralogist 92 (2007) 886-891 |
|
Gram-Charlier development of the atomic displacement factors into mineral |
|
structures: The case of samsonite, Ag4MnSb2S6 |
|
Locality: St. Andreasberg, Hartz Mountains, Germany |
|
Sample: T = 300 K, refined using Gram-Charlier displacement factors |
|
_database_code_amcsd 0004358 |
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10.3861 8.1108 6.6630 90 92.639 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .3080 .2438 .5723 .04309 .03112 .0704 .02837 -.01957 .00785 -.00721 |
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Ag2 .5014 .9660 .7626 .06270 .1105 .0302 .0476 -.0348 .0056 -.01010 |
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Mn 0 0 .5 .01673 .0168 .0178 .0157 .0005 .00148 .00025 |
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Sb .184035 .16448 .03847 .01579 .01591 .01611 .01541 .00237 .00141 .00059 |
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S1 .09171 .26901 .34369 .01627 .0197 .0146 .0147 .0009 .0023 .0010 |
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S2 .51791 .67354 .66932 .01590 .0154 .0184 .0139 .0008 .00080 .0018 |
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S3 .26400 .42128 -.11123 .01807 .0157 .0167 .0219 -.0029 .0008 .0019 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Samsonite |
|
Bindi L, Evain M |
| |
American Mineralogist 92 (2007) 886-891 |
|
Gram-Charlier development of the atomic displacement factors into mineral |
|
structures: The case of samsonite, Ag4MnSb2S6 |
|
Locality: St. Andreasberg, Hartz Mountains, Germany |
|
Sample: T = 400 K |
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_database_code_amcsd 0004359 |
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10.3838 8.1364 6.6737 90 92.640 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .30561 .2533 .57050 .0597 .0425 .0982 .0392 -.0263 .0101 -.0106 |
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Ag2 .4960 .97038 .7609 .0822 .1404 .0414 .0647 -.0455 .0051 -.0142 |
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Mn 0 0 .5 .0220 .0208 .0239 .0214 .0000 .0006 .0002 |
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Sb .18327 .16638 .03790 .02142 .02068 .02229 .02127 .00301 .00091 .00066 |
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S1 .09021 .26934 .34277 .0222 .0264 .0211 .0192 .0012 .0026 .0021 |
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S2 .51847 .67407 .67019 .0214 .0209 .0241 .0190 .0013 .0005 .0025 |
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S3 .26330 .42261 -.1099 .0241 .0209 .0225 .0288 -.0040 -.0004 .0019 |
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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
|
| |
|
Samsonite |
|
Bindi L, Evain M |
| |
American Mineralogist 92 (2007) 886-891 |
|
Gram-Charlier development of the atomic displacement factors into mineral |
|
structures: The case of samsonite, Ag4MnSb2S6 |
|
Locality: St. Andreasberg, Hartz Mountains, Germany |
|
Sample: T = 400 K, refined using Gram-Charlier displacement factors |
|
_database_code_amcsd 0004360 |
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10.3838 8.1364 6.6737 90 92.640 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .3055 .2507 .5723 .0597 .0425 .0982 .0392 -.0263 .0101 -.0106 |
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Ag2 .5001 .9647 .7622 .0822 .1404 .0414 .0647 -.0455 .0051 -.0142 |
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Mn 0 0 .5 .0220 .0208 .0239 .0214 .0000 .0006 .0002 |
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Sb .18327 .16638 .03790 .02142 .02068 .02229 .02127 .00301 .00091 .00066 |
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S1 .09021 .26934 .34277 .0222 .0264 .0211 .0192 .0012 .0026 .0021 |
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S2 .51847 .67407 .67019 .0214 .0209 .0241 .0190 .0013 .0005 .0025 |
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S3 .26330 .42261 -.1099 .0241 .0209 .0225 .0288 -.0040 -.0004 .0019 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pearceite |
|
Bindi L, Evain M, Menchetti S |
| |
The Canadian Mineralogist 45 (2007) 321-333 |
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Complex twinning, polytypism and disorder phenomena in the crystal structures |
|
of antimonpearceite and arsenpolybasite |
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Locality: Eagle mine, Colorado, USA |
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Sample: T = 330 K |
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Note: mineral name has been changed from antimonpearceite |
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Note: this is type pearceite-Tac |
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_database_code_amcsd 0006140 |
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7.4805 7.4805 11.8836 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .14879 .2976 .38289 .66 .0584 .0457 .0728 .0658 .0364 -.0022 -.0045 |
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Cu1 .14879 .2976 .38289 .34 .0584 .0457 .0728 .0658 .0364 -.0022 -.0045 |
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Ag2 .196 .3651 .1206 .411 .461 .84 .0507 .0482 -.111 -.019 .0059 |
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Ag3 .3740 .2792 .1168 .339 .120 .086 .197 .056 .055 -.0025 -.046 |
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Cu2 0 0 0 .0314 .0392 .0392 .0158 .0196 0 0 |
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Sb 2/3 1/3 .41180 .923 .02462 .02671 .02671 .0205 .01335 0 0 |
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As 2/3 1/3 .41180 .077 .02462 .02671 .02671 .0205 .01335 0 0 |
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S1 0 0 .18171 .0288 .0354 .0354 .0157 .0177 0 0 |
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S2 .50432 .00864 .31065 .0301 .0297 .0223 .0358 .01113 -.00027 -.0005 |
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S3 1/3 2/3 .0153 .0448 .0454 .0454 .0435 .0227 0 0 |
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S4 0 .0798 .5 1/6 .0334 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pearceite |
|
Bindi L, Evain M, Menchetti S |
| |
The Canadian Mineralogist 45 (2007) 321-333 |
|
Complex twinning, polytypism and disorder phenomena in the crystal structures |
|
of antimonpearceite and arsenpolybasite |
|
Locality: St. Joachimsthal, Bohemia, Czech Republic |
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Sample: 221 |
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Note: mineral name has been changed from arsenpolybasite |
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Note: this is type pearceite-T2ac |
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_database_code_amcsd 0006141 |
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14.9746 14.9746 11.9982 90 90 120 P321 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .36371 .42908 .10401 .0389 .0413 .0360 .0419 .0213 .0095 .0013 |
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Ag2 .09037 .42152 .13506 .813 .0500 .0301 .0439 .0561 .0035 -.0111 .0027 |
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Cu2' .0904 .4215 .1351 .187 .0500 .0301 .0439 .0561 .0035 -.0111 .0027 |
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Ag3 .07803 .15006 .11754 .869 .0569 .0440 .0753 .0617 .0376 .0039 .0053 |
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Cu3' .078 .1501 .1175 .131 .0569 .0440 .0753 .0617 .0376 .0039 .0053 |
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Ag4 .57112 .41821 .11501 .0506 .0427 .0389 .0534 .0079 -.0022 .0038 |
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Ag5 .34634 .54688 .39198 .0446 .0425 .0531 .0407 .0259 -.0029 -.0121 |
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Ag6 .26987 .06958 .39070 .0580 .0954 .0504 .0362 .0424 -.0137 -.0116 |
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Ag7 .13407 .17634 .37296 .0574 .0787 .0273 .0490 .0137 -.0193 -.0020 |
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Ag8 .52522 .16860 .37615 .0695 .1253 .0327 .0400 .0316 -.0082 .0020 |
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Ag9 .10038 .42134 .39254 .0448 .0574 .0471 .0497 .0410 -.0171 -.0108 |
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Ag10 .38282 .30734 .36580 .0875 .1442 .0266 .0342 -.0004 .0055 .0026 |
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Cu1 0 .51201 .5 .0251 .0306 .0300 .0149 .0153 -.0011 -.0006 |
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Cu2 0 0 .5 .0331 .0407 .0407 .0179 .0204 0 0 |
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As1 1/3 2/3 .09980 .0204 .0218 .0218 .0175 .0109 0 0 |
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As2 .33359 .16003 .09832 .0189 .0201 .0195 .0166 .0096 .0007 -.0001 |
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S1 .2715 .5150 .1906 .0238 .0215 .0208 .0303 .0115 .0012 -.0026 |
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S2 -.01023 .2402 .1981 .0264 .0157 .0278 .0301 .0068 -.0012 .0001 |
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S3 .2618 .2468 .1777 .0266 .0281 .0273 .0305 .0184 .0010 .0001 |
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S4 .4839 .2415 .1922 .0267 .0209 .0203 .0369 .0087 -.0037 .0021 |
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S5 .4938 .50125 .32031 .0226 .0301 .0202 .0149 .0106 .0019 -.0006 |
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S6 0 0 .3201 .0237 .0270 .0270 .0171 .0135 0 0 |
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S7 .1953 .3430 .46279 .0274 .0335 .0264 .0256 .0175 -.0029 -.0016 |
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S8 1/3 2/3 .5393 .0306 .0327 .0327 .026 .0163 0 0 |
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S9 .5324 .5324 0 .0529 .0497 .0497 .0270 .001 -.0022 .0022 |
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S10 .0248 .0248 0 1/3 .070 .060 .060 .036 -.010 -.025 .025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pearceite |
|
Bindi L, Evain M, Menchetti S |
| |
The Canadian Mineralogist 45 (2007) 321-333 |
|
Complex twinning, polytypism and disorder phenomena in the crystal structures |
|
of antimonpearceite and arsenpolybasite |
|
Locality: Freiberg, Germany |
|
Sample: 222 |
|
Note: mineral name has been changed from arsenpolybasite |
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Note: This is type pearceite-M2a2b2c |
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_database_code_amcsd 0006142 |
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26.036 15.0319 24.042 90 90.000 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .03356 .14478 .05354 .0407 .0356 .0397 .0467 -.0062 -.0072 .0066 |
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Ag2 .04409 .36395 .06653 .0479 .0288 .0595 .0554 .0071 -.0053 .0008 |
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Ag3 .04448 .62225 .06430 .916 .0604 .0402 .0766 .0644 -.0252 -.0138 .0267 |
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Cu3' .04458 .62225 .06430 .084 .0604 .0402 .0766 .0644 -.0252 -.0138 .0267 |
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Ag4 .03192 .85960 .05493 .0417 .0351 .0411 .0487 .0050 -.0056 -.0077 |
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Ag5 .16076 .00213 .06933 .929 .0505 .0714 .0252 .0552 .0014 .0295 -.0018 |
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Cu5' .16076 .00213 .06933 .071 .0505 .0714 .0252 .0552 .0014 .0295 -.0018 |
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Ag6 .18442 .49998 .05078 .0352 .0366 .0325 .0364 -.0004 .0116 -.0001 |
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Ag7 .28741 .10329 .05266 .0383 .0338 .0364 .0446 .0060 -.0023 -.0097 |
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Ag8 .28577 .37499 .06294 .0457 .0396 .0453 .0522 -.0155 .0016 .0078 |
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Ag9 .29077 .63252 .06172 .941 .0596 .0535 .0659 .0593 .0328 -.0106 -.0232 |
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Cu9' .29077 .63252 .06172 .059 .0596 .0535 .0659 .0593 .0328 -.0106 -.0232 |
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Ag10 .28734 .89735 .05653 .0402 .0327 .0389 .0490 -.0055 -.0045 .0085 |
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Ag11 .42857 .25102 .05590 .0473 .0573 .0320 .0525 -.0028 .0034 -.0002 |
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Ag12 .41678 .74641 .06010 .0657 .1095 .0289 .0590 -.0052 .0117 .0031 |
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Ag13 .16044 .00663 .19801 .0459 .0216 .0657 .0506 -.0063 .0063 -.0136 |
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Ag14 .34579 .02325 .18229 .0859 .0254 .1977 .0347 -.0119 -.0019 -.0022 |
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Ag15 .46263 .00806 .19693 .0495 .0430 .0726 .0330 .0118 .0099 .0071 |
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Ag16 .09995 .19356 .19867 .0472 .0474 .0522 .0421 .0072 -.0088 -.0123 |
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Ag17 .22640 .17523 .19588 .0452 .0557 .0416 .0384 -.0002 .0116 -.0033 |
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Ag18 .41216 .20300 .18558 .0540 .0256 .0900 .0463 -.0014 .0018 .0167 |
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Ag19 .05164 .37683 .19673 .0409 .0511 .0263 .0452 -.0132 -.0142 .0024 |
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Ag20 .17326 .37439 .19283 .0437 .0436 .0494 .0381 -.0033 .0008 .0091 |
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Ag21 .28943 .36069 .19433 .0460 .0483 .0373 .0524 .0210 .0098 .0129 |
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Ag22 .39990 .41778 .19354 .0574 .0626 .0752 .0346 -.0245 .0012 -.0111 |
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Ag23 .06335 .63587 .18914 .0531 .0672 .0387 .0533 .0251 -.0201 -.0074 |
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Ag24 .18965 .63290 .18610 .0699 .1107 .0665 .0323 .0576 -.0054 -.0078 |
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Ag25 .31689 .60230 .19004 .0700 .0988 .0728 .0384 -.0557 .0152 -.0076 |
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Ag26 .46399 .59426 .18455 .0758 .1439 .0488 .0348 -.0536 -.0087 .0062 |
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Ag27 .01927 .90582 .18457 .0574 .0786 .0428 .0509 -.0298 .0147 -.0124 |
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Ag28 .13125 .81215 .19650 .0614 .1067 .0421 .0354 .0098 -.0132 .0053 |
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Ag29 .25823 .84371 .19034 .0812 .1531 .0500 .0402 .0503 -.0172 -.0109 |
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Ag30 .41478 .80609 .18661 .0559 .0299 .0995 .0384 .0095 -.0024 .0061 |
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Cu1 0 .23864 .25 .0235 .0282 .0289 .0135 0 -.0014 0 |
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Cu2 0 .75232 .25 .0327 .0413 .0406 .0162 0 .0000 0 |
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Cu3 .24348 .50459 .24966 .0242 .0285 .0296 .0145 -.0006 .0003 .0019 |
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As1 .16645 .24708 .04970 .930 .0195 .0201 .0195 .0190 -.0001 -.0004 -.0005 |
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Sb1' .16645 .24708 .04970 .070 .0195 .0201 .0195 .0190 -.0001 -.0004 -.0005 |
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As2 .16620 .75572 .05088 .931 .0200 .0212 .0203 .0186 .0007 -.0008 .0006 |
|
Sb2' .16620 .75572 .05088 .069 .0200 .0212 .0203 .0186 .0007 -.0008 .0006 |
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As3 .41985 -.00414 .05004 .901 .0198 .0197 .0205 .0193 -.0002 .0009 -.0018 |
|
Sb3' .41985 -.00414 .05004 .099 .0198 .0197 .0205 .0193 -.0002 .0009 -.0018 |
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As4 .41230 .49968 .05034 .0175 .0183 .0173 .0170 .0004 -.0017 -.0004 |
|
S1 .12189 .14351 .09778 .0231 .0221 .0175 .0296 -.0024 .0026 -.0004 |
|
S2 .13555 .37008 .09207 .0218 .0193 .0171 .0289 .0000 .0022 .0016 |
|
S3 .24279 .23817 .09531 .0220 .0170 .0196 .0293 -.0007 .0007 -.0006 |
|
S4 .13607 .63134 .09189 .0234 .0218 .0175 .0309 -.0017 .0004 .0012 |
|
S5 .12198 .85957 .10001 .0222 .0182 .0228 .0258 .0033 .0003 .0016 |
|
S6 .24214 .75954 .09680 .0241 .0180 .0198 .0343 .0002 -.0017 -.0021 |
|
S7 .49319 -.00210 .10211 .0230 .0165 .0266 .0260 .0012 -.0004 -.0003 |
|
S8 .37853 .11319 .08794 .0232 .0230 .0159 .0308 .0020 -.0040 -.0020 |
|
S9 .37997 .38082 .09695 .0246 .0262 .0186 .0291 -.0042 -.0009 .0000 |
|
S10 .49259 .50245 .08778 .0233 .0185 .0238 .0278 -.0002 .0003 .0030 |
|
S11 .38047 .61128 .10335 .0247 .0215 .0214 .0313 .0019 .0038 -.0051 |
|
S12 .37612 .88934 .09639 .0246 .0225 .0185 .0328 -.0036 -.0029 .0047 |
|
S13 .23004 -.0038 -.00040 .0361 .0273 .0575 .0235 -.0035 -.0023 .0010 |
|
S14 .49211 .7730 .00161 .0529 .085 .0443 .0293 .0132 -.0044 -.0057 |
|
S15 .07378 .01467 .23222 .0270 .0200 .0350 .0260 -.0039 .0007 -.0030 |
|
S16 .24874 .00795 .16090 .0228 .0198 .0334 .0151 .0017 .0001 -.0009 |
|
S17 .00330 .24723 .16047 .0223 .0264 .0259 .0147 -.0039 .0021 .0004 |
|
S18 .32881 .22833 .22997 .0262 .0265 .0268 .0254 .0057 .0016 .0038 |
|
S19 .09980 .50260 .23060 .0253 .0303 .0217 .0239 -.0017 -.0010 .0002 |
|
S20 .24643 .49580 .15991 .0214 .0284 .0210 .0150 .0020 -.0006 .0001 |
|
S21 .00032 .74878 .16020 .0228 .0245 .0241 .0196 .0014 -.0024 .0014 |
|
S22 .33248 .75324 .23170 .0291 .0312 .0317 .0244 -.0040 .0004 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
beta-Cu7PSe6 |
| |
Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
 |
Acta Crystallographica B56 (2000) 402-408 |
|
Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
|
ionic conductors. II. beta- and gamma-Cu7PSe6 |
|
Note: T = 293 K |
|
_database_code_amcsd 0009919 |
|
10.1080 10.1080 10.1080 90 90 90 P2_13 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .7485 .7485 .7485 .0103 .0103 .0103 .0103 -.0002 -.0002 -.0002 |
|
Se1a .87477 .87477 .87477 .0148 .0148 .0148 .0148 -.0026 -.0026 -.0026 |
|
Se1b .37079 .37645 .88083 .0134 .0132 .0145 .0124 -.0026 -.0018 -.0029 |
|
Se2 .23601 .23601 .23601 .0210 .0210 .021 .021 .0022 .0022 .0022 |
|
Se3 .49079 .49079 .49079 .0221 .0221 .0221 .0221 .0041 .0041 .0041 |
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Cu1 .0720 -.0892 -.2696 .0463 .0316 .0495 .0579 .0003 .0025 -.0029 |
|
Cu2a .0024 .0034 .2795 .68 .059 .077 .080 .0213 .005 .010 .056 |
|
Cu2b .0636 .0578 .2639 .32 .032 .036 .032 .028 -.003 .004 .005 |
|
Cu3 .3608 .3608 .3608 .199 .199 .199 .199 -.088 -.088 -.088 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
gamma-Cu7PSe6 |
| |
Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
|
Acta Crystallographica B56 (2000) 402-408 |
|
Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
|
ionic conductors. II. beta- and gamma-Cu7PSe6 |
|
Note: T = 353 K |
|
_database_code_amcsd 0009920 |
|
10.1130 10.1130 10.1130 90 90 90 F-43m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .75 .75 .75 .0098 .0098 .0098 .0098 0 0 0 |
|
Se1 .87576 .87576 .87576 .01623 .01622 .01622 .01622 -.00362 -.00362 -.00362 |
|
Se2 .25 .25 .25 .0330 .0330 .033 .033 0 0 0 |
|
Se3 .5 .5 .5 .0273 .0273 .0273 .0273 0 0 0 |
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Cu1 .0787 .0787 .2673 .314 .0511 .0479 .0479 .057 -.0008 -.0008 .004 |
|
Cu2 .016 .016 .2757 .179 .068 .09 .09 .030 -.019 -.019 .06 |
|
Cu3 .1286 .1286 .3714 .27 .243 .24 .24 .24 -.101 -.101 -.101 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Pearceite |
|
Bindi L, Evain M, Menchetti S |
|
Acta Crystallographica B62 (2006) 212-219 |
|
Temperature dependence of the silver distribution in the |
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crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 |
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Sample: T = 15 K |
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Locality: Clara mine, Black Forest, Germany |
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_database_code_amcsd 0009933 |
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7.3890 7.3890 11.816 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As 1/3 2/3 .40976 .596 .0144 .0148 .0148 .0138 .0074 0 0 |
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Sb 1/3 2/3 .409764 .404 .0144 .0148 .0148 .0138 .0074 0 0 |
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Ag1 .2989 .14946 .38540 .538 .0301 .0418 .0237 .0310 .0209 -.0223 -.0112 |
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Cu1 .298921 .149461 .385401 .462 .0301 .0418 .0237 .0310 .0209 -.0223 -.0112 |
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Ag2 .3606 .2215 .1239 .152 .0175 |
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Ag3 .3341 .3675 .1109 .225 .0346 |
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Ag4 .4475 .5525 .1133 .1057 .069 .084 .084 .020 .027 -.012 .012 |
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Ag5 .3568 .2954 .1228 .102 .0162 |
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Ag6 .251 .3821 .1211 .218 .050 .095 .0240 .0192 .0223 -.020 -.0039 |
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Cu2 0 0 0 .0195 .0252 .0252 .0082 .0126 0 0 |
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S1 0 0 .1829 .0208 .0251 .0251 .0123 .0125 0 0 |
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S2 .0152 .50762 .31195 .0204 .0175 .0199 .0230 .0087 .0022 .0011 |
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S3 2/3 1/3 .0210 .0358 .0409 .0409 .0254 .0205 0 0 |
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S4 .0861 0 .5 1/6 .018 .015 .029 .014 .014 .0000 .000 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pearceite |
|
Bindi L, Evain M, Menchetti S |
|
Acta Crystallographica B62 (2006) 212-219 |
|
Temperature dependence of the silver distribution in the |
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crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 |
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Sample: T = 120 K |
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Locality: Clara mine, Black Forest, Germany |
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_database_code_amcsd 0009934 |
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7.3721 7.3721 11.8104 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As 1/3 2/3 .40833 .5896 .01518 .01564 .01564 .0142 .00782 0 0 |
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Sb 1/3 2/3 .40833 .4104 .01518 .01564 .01564 .0142 .00782 0 0 |
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Ag1 .29992 .14996 .38548 .6724 .0361 .0493 .0274 .0387 .0247 -.0156 -.0078 |
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Cu1 .29992 .14996 .38548 .3276 .0361 .0493 .0274 .0387 .0247 -.0156 -.0078 |
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Ag2 .3567 .226 .12401 .324 .263 .0224 .50 .0230 -.055 .0021 -.003 |
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Ag3 .2857 .3745 .1160 .376 .0674 .106 .0315 .0310 .0092 -.0249 -.0007 |
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Ag4 .4538 -.092 .1137 .101 .083 .105 .130 .021 .065 -.0100 -.020 |
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Cu2 0 0 0 .0191 .0243 .0243 .0086 .01216 0 0 |
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S1 0 0 .18297 .0192 .0241 .0241 .0095 .0120 0 0 |
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S2 .01678 .50839 .31254 .0191 .0159 .0186 .0219 .00796 .0032 .00161 |
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S3 2/3 1/3 .0206 .0346 .0378 .0378 .0282 .0189 0 0 |
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S4 .0853 0 .5 1/6 .0179 .0138 .029 .0162 .0144 -.0018 -.0035 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pearceite |
|
Bindi L, Evain M, Menchetti S |
|
Acta Crystallographica B62 (2006) 212-219 |
|
Temperature dependence of the silver distribution in the |
|
crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 |
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Sample: T = 300 K |
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Locality: Clara mine, Black Forest, Germany |
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_database_code_amcsd 0009935 |
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7.3876 7.3876 11.8882 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As 1/3 2/3 .40748 .590 .02317 .0242 .0242 .0211 .01210 0 0 |
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Sb 1/3 2/3 .40748 .410 .02317 .0242 .0242 .0211 .01210 0 0 |
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Ag1 .3009 .15043 .38526 .672 .0528 .0676 .0404 .0596 .0338 -.0021 -.0011 |
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Cu1 .3009 .15043 .38526 .328 .0528 .0676 .0404 .0596 .0338 -.0021 -.0011 |
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Ag2 .3566 .240 .1233 .366 .345 .0388 .62 .0447 -.082 .0064 -.018 |
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Ag3 .2921 .3808 .1174 .384 .119 .194 .110 .0490 .072 -.0287 .0002 |
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Cu2 0 0 0 .0282 .0350 .0350 .0148 .0175 0 0 |
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S1 0 0 .18164 .0267 .0324 .0324 .0154 .0162 0 0 |
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S2 .01656 .50828 .31324 .0269 .0219 .0251 .0325 .0109 .0009 .00045 |
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S3 2/3 1/3 .0174 .0428 .0437 .0437 .0411 .0219 0 0 |
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S4 0 0 .5 .114 .157 .157 .028 .0787 0 0 |
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|
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|
| |
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Polybasite |
|
Evain M, Bindi L, Menchetti S |
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Acta Crystallographica B62 (2006) 447-456 |
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Structural compexity in minerals: twinning, polytypism and disorder |
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in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 |
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Sample: T = 100 K |
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Sample: polytype 222 |
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Note: used to be called polybasite-222, now called polybasite-M2a2b2c |
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Locality: Hidalgo, Mexico |
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_database_code_amcsd 0009937 |
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26.188 15.1199 23.784 90 90.0 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .16691 .24468 .043172 .00956 .0107 .0090 .00900 -.00039 .00115 .00059 |
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Sb2 .16495 .75956 .04531 .00994 .0117 .00890 .00920 -.00008 .00150 .00023 |
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Sb3 .42279 -.00463 .04458 .00930 .01021 .0092 .00850 .00040 .00135 -.00093 |
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Sb4 .41010 .50144 .04556 .00909 .01014 .00880 .00834 -.00010 .00106 -.00067 |
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Ag1 .03265 .15019 .05067 .01525 .0145 .0157 .0156 -.0025 -.0003 .0005 |
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Ag2 .04411 .35807 .06687 .02130 .0128 .0251 .0261 .0018 .0000 .0072 |
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Ag3 .04367 .62582 .07179 .629 .0183 .0155 .0192 .0201 -.0052 .0004 .0038 |
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Cu3 .04367 .62582 .07179 .371 .0183 .0155 .0192 .0201 -.0052 .0004 .0038 |
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Ag4 .02949 .86029 .05571 .01601 .0137 .0173 .0170 .0017 .0003 .0006 |
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Ag5 .16341 .00236 .07795 .01789 .0214 .0120 .0202 .0008 .0061 -.0007 |
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Ag6 .18568 .50214 .04781 .01345 .0141 .0140 .0122 .0004 .00375 .0001 |
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Ag7 .28893 .10133 .05286 .01352 .0133 .0123 .0149 .00038 .0027 -.00264 |
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Ag8 .28366 .37619 .06492 .01808 .0170 .0135 .0237 -.0031 .0055 .0001 |
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Ag9 .28776 .62742 .06453 .02113 .0226 .0198 .0209 .0098 .0012 -.0030 |
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Ag10 .28782 .90120 .05781 .01542 .0144 .0143 .0175 -.0001 .0011 .0032 |
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Ag11 .43191 .25277 .05661 .01649 .0183 .0121 .0191 -.0023 -.0008 .0016 |
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Ag12 .41473 .74569 .06274 .0292 .0542 .0129 .0204 -.0067 .0004 .0032 |
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Ag13 .16136 .00334 .20404 .01731 .0103 .0233 .0183 -.0039 .0046 -.0056 |
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Ag14 .34606 .02735 .17942 .0278 .0102 .0612 .0119 -.0024 -.0004 .0029 |
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Ag15 .46076 .00332 .19763 .01657 .0142 .0236 .0119 .0034 .00292 .0011 |
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Ag16 .09979 .19379 .19995 .01964 .0208 .0207 .0174 .0053 -.0049 -.0065 |
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Ag17 .22299 .17223 .19582 .01814 .0226 .0187 .0131 .0005 .0079 -.0004 |
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Ag18 .41209 .20694 .18710 .01792 .0098 .0293 .0147 -.0016 .0009 .0046 |
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Ag19 .05294 .37623 .19771 .01483 .0185 .0090 .0170 -.00400 -.0035 .0010 |
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Ag20 .17400 .37194 .19025 .01810 .0190 .0192 .0161 -.0003 .0042 .0047 |
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Ag21 .29031 .36252 .19557 .01846 .0186 .0140 .0228 .0071 .0050 .0052 |
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Ag22 .40081 .42196 .19368 .01853 .0195 .0232 .0129 -.0053 .0028 -.0033 |
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Ag23 .06107 .63423 .19347 .01860 .0239 .0135 .0184 .0080 -.0062 -.0031 |
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Ag24 .18582 .63050 .18493 .02220 .0319 .0202 .0145 .0156 -.0016 -.0033 |
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Ag25 .30915 .60887 .18989 .02353 .0374 .0211 .0121 -.0170 .0048 -.0019 |
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Ag26 .46596 .59302 .18331 .0265 .0467 .0204 .0125 -.0202 -.0029 .0038 |
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Ag27 .01979 .90541 .18484 .02073 .0315 .0144 .0163 -.0115 .0074 -.0036 |
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Ag28 .13309 .80839 .19781 .02180 .0377 .0153 .0124 .0037 -.0027 .0013 |
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Ag29 .25624 .84547 .19081 .0504 .1043 .0296 .0174 .0423 -.0133 -.0080 |
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Ag30 .41597 .80262 .18696 .02007 .0112 .0371 .0119 .0036 .0000 .0022 |
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Cu1 0 .23886 .25 .0097 .0121 .0108 .0063 .0023 0 |
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Cu2 0 .75503 .25 .0127 .0159 .0147 .0075 .0017 0 |
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Cu3 .24135 .50395 .24890 .0107 .0126 .0125 .0070 .0019 .0012 .0015 |
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S1 .11844 .14076 .09828 .0124 .0121 .0121 .0130 -.0022 -.0003 .0010 |
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S2 .13520 .37545 .08965 .0117 .0123 .0078 .0149 .0001 .0019 .0006 |
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S3 .24561 .23559 .09666 .0096 .0095 .0097 .0095 -.0004 .0009 .0013 |
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S4 .13478 .62719 .09082 .0125 .0176 .0083 .0115 .0006 .0021 -.0002 |
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S5 .11857 .86442 .10367 .0135 .0123 .0132 .0151 .0035 -.0014 -.0002 |
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S6 .24456 .76115 .09706 .0123 .0096 .0118 .0155 .0003 -.0015 -.0029 |
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S7 .49861 -.00273 .10515 .0128 .0078 .0185 .0122 .0013 .0009 -.0023 |
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S8 .37890 .11781 .08808 .0102 .0129 .0086 .0092 .0009 .0015 .0002 |
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S9 .37867 .37455 .09860 .0113 .0132 .0104 .0101 -.0032 -.0013 -.0010 |
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S10 .49477 .50546 .08729 .0099 .0071 .0096 .0129 -.0002 .0009 .0031 |
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S11 .37878 .61442 .10859 .0133 .0146 .0100 .0154 .0019 .0018 -.0016 |
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S12 .37553 .88766 .09824 .0127 .0145 .0103 .0134 -.0022 -.0006 .0032 |
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S13 .22726 -.00277 .00135 .0155 .0127 .0219 .0120 -.0009 -.0004 .0008 |
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S14 .48778 .77813 -.00040 .0278 .0401 .0262 .0172 .0170 -.0002 -.0101 |
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S15 .07259 .01881 .23137 .0097 .0082 .0121 .0088 -.0017 .0014 -.0029 |
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S16 .24775 .00902 .16066 .0097 .0081 .0132 .0078 .0005 .0022 -.0013 |
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S17 .00440 .24792 .15961 .0095 .0118 .0097 .0070 -.0022 .0027 .0010 |
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S18 .32644 .22384 .22820 .0090 .0089 .0101 .0080 .0013 .0005 .0014 |
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S19 .10304 .50215 .22999 .0088 .0080 .0091 .0094 -.0010 .0005 .0003 |
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S20 .24470 .49395 .15820 .0088 .0107 .0090 .0067 .0021 .0007 -.0007 |
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S21 .00012 .74821 .15950 .0086 .0103 .0089 .0065 -.0001 .0007 -.0005 |
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S22 .33157 .75747 .23146 .0070 .0079 .0061 .0070 -.0031 .0012 -.0009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Polybasite |
|
Evain M, Bindi L, Menchetti S |
|
Acta Crystallographica B62 (2006) 447-456 |
|
Structural compexity in minerals: twinning, polytypism and disorder |
|
in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 |
|
Sample: T = 120 K |
|
Sample: polytype 221 |
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Note: used to be called polybasite-221, now called polybasite-T2ac |
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Locality: Hidalgo, Mexico |
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_database_code_amcsd 0009938 |
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15.0954 15.0954 11.8825 90 90 120 P321 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 1/3 2/3 .08748 .0129 .0137 .0137 .0113 .00687 0 0 |
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Sb2 .33285 .15587 .08778 .0112 .01299 .01127 .01014 .00659 .00027 -.00019 |
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Ag1 .36661 .42990 .10137 .0184 .0181 .0194 .0193 .0105 .00089 -.00345 |
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Ag2 .09007 .42358 .14418 .785 .0247 .0138 .0230 .0316 .0048 -.0045 -.0058 |
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Cu2 .09007 .42358 .14418 .215 .0247 .0138 .0230 .0316 .0048 -.0045 -.0058 |
|
Ag3 .07708 .14671 .12156 .895 .0403 .0288 .0515 .0477 .0255 .0144 .0267 |
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Cu3 .07708 .14671 .12156 .105 .0403 .0288 .0515 .0477 .0255 .0144 .0267 |
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Ag4 .56682 .41741 .11845 .0213 .0193 .0160 .0216 .0035 .00119 .00045 |
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Ag5 .34923 .55037 .39194 .0234 .0232 .0263 .0216 .0131 -.00162 -.0077 |
|
Ag6 .27335 .07446 .39259 .0244 .0368 .0220 .0172 .0168 -.0034 -.00234 |
|
Ag7 .13137 .17613 .37640 .0260 .0350 .0117 .0220 .0046 -.0083 .00048 |
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Ag8 .52806 .16567 .37649 .0393 .0769 .0152 .0165 .0160 -.0053 .0005 |
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Ag9 .09891 .41993 .39861 .0215 .0273 .0215 .0245 .0187 -.0080 -.00499 |
|
Ag10 .37973 .30736 .36194 .0400 .0683 .0127 .0174 .0040 -.0015 .00146 |
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Cu1 0 .51322 .5 .0121 .0155 .0136 .0077 .0078 -.0011 -.00057 |
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Cu2 0 0 .5 .0153 .0185 .0185 .0088 .0092 0 0 |
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S1 .26964 .50882 .19090 .0137 .0146 .0115 .0160 .0073 -.0001 -.0009 |
|
S2 -.00297 .24192 .20453 .0166 .0110 .0227 .0160 .0084 .0006 .0013 |
|
S3 .26011 .24957 .17635 .0149 .0191 .0170 .0138 .0130 .0022 .0018 |
|
S4 .48834 .24179 .19616 .0150 .0111 .0114 .0218 .0050 -.0013 .0008 |
|
S5 .49297 .50299 .31858 .0110 .0135 .0109 .0086 .0061 .0007 .0012 |
|
S6 0 0 .3189 .0101 .0108 .0108 .0087 .0054 0 0 |
|
S7 .20146 .34647 .46132 .0121 .0162 .0118 .0102 .0085 -.0030 -.0014 |
|
S8 1/3 2/3 .5400 .0102 .0099 .0099 .0107 .0050 0 0 |
|
S9 .53714 .53714 0 .0335 .0265 .0265 .0219 -.0058 -.0102 .0102 |
|
S10 .0323 .0323 0 1/3 .050 .039 .039 .027 -.014 -.020 .020 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Antimonpearceite |
|
Evain M, Bindi L, Menchetti S |
|
Acta Crystallographica B62 (2006) 768-774 |
|
Structure and phase transition of the Se-rich variety of antimonpearceite, |
|
[(Ag,Cu)6(Sb,As)2(S,Se)7]-[Ag9Cu(S,Se)2Se2] |
|
Locality: De Lamar mine, Idaho, USA |
|
Sample: T = 300 K |
|
_database_code_amcsd 0009942 |
|
7.5950 7.5950 12.0731 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sb 1/3 2/3 .40561 .83 .02348 .0243 .0243 .0219 .01213 0 0 |
|
As 1/3 2/3 .40561 .17 .02348 .0243 .0243 .0219 .01213 0 0 |
|
Ag1a .2851 .1426 .3899 .68 .0526 .0588 .0501 .0518 .0294 .0033 .0017 |
|
Ag1b .351 .1753 .3629 .25 .073 .105 .0514 .080 .0527 .050 .025 |
|
Cu1b .351 .1753 .3629 .07 .073 .105 .0514 .080 .0527 .050 .025 |
|
Ag2 .2458 .3649 .1190 .296 .163 .267 .0379 .0549 -.019 -.050 .0044 |
|
Ag3 .3528 .3128 .1187 .454 .157 .079 .289 .069 .066 .0046 -.021 |
|
Cu 0 0 0 .0313 .0387 .0387 .0166 .0193 0 0 |
|
S1 0 0 .18217 .830 .0312 .0366 .0366 .0205 .0183 0 0 |
|
Se1 0 0 .18217 .170 .0312 .0366 .0366 .0205 .0183 0 0 |
|
S2 .0146 .50730 .30757 .0381 .0214 .0387 .0485 .0107 -.0036 -.0018 |
|
S3 0 0 .5 .68 .117 .152 .152 .047 .076 0 0 |
|
Se3 0 0 .5 .32 .117 .152 .152 .047 .076 0 0 |
|
Se 2/3 1/3 .0178 .0466 .0455 .0455 .0487 .0227 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Antimonpearceite |
|
Evain M, Bindi L, Menchetti S |
|
Acta Crystallographica B62 (2006) 768-774 |
|
Structure and phase transition of the Se-rich variety of antimonpearceite, |
|
[(Ag,Cu)6(Sb,As)2(S,Se)7]-[Ag9Cu(S,Se)2Se2] |
|
Locality: De Lamar mine, Idaho, USA |
|
Sample: T = 120 K |
|
_database_code_amcsd 0009943 |
|
13.1426 7.5879 23.729 90 90.0 90 P2_1/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sb1 .41934 .74224 .049318 .01186 .01258 .0116 .01137 -.00013 .00045 -.00031 |
|
Sb2 .08565 .76029 .454154 .01168 .01123 .01222 .01160 .00015 .00046 -.00029 |
|
Ag1 .40458 .23826 .05653 .02470 .0347 .0156 .0237 .0030 .0024 -.0003 |
|
Ag2 .10006 .27073 .44361 .02431 .0303 .0155 .0271 -.0015 .0067 -.0015 |
|
Ag3 .31297 .44364 .45025 .02174 .0174 .0275 .0203 -.0008 .0019 .0011 |
|
Ag4 .34464 .99558 .43481 .787 .0301 .0206 .0418 .0279 -.0093 .0058 .0018 |
|
Cu4' .34464 .99558 .43481 .213 .0301 .0206 .0418 .0279 -.0093 .0058 .0018 |
|
Ag5 .15689 .51196 .07541 .904 .0438 .0181 .0400 .0734 -.0085 .0008 .0160 |
|
Cu5' .15689 .51196 .07541 .096 .0438 .0181 .0400 .0734 -.0085 .0008 .0160 |
|
Ag6 .18494 .04946 .05407 .02094 .0184 .0252 .0192 -.0017 .0024 .0011 |
|
Ag7 .12076 .00255 .29899 .02549 .0347 .0175 .0242 -.0096 .0118 -.0063 |
|
Ag8 .06548 .41819 .30819 .02599 .0190 .0333 .0256 -.0049 .0022 -.0083 |
|
Ag9 .05475 .25450 .19192 .02861 .0132 .0549 .0178 .0015 .00045 -.0019 |
|
Ag10 .24196 .92516 .19837 .0356 .0616 .0205 .0248 -.0165 .0193 -.0060 |
|
Ag11 .33018 .54218 .18872 .02807 .0494 .0185 .0162 -.0152 .0062 -.0015 |
|
Ag12 .24120 .65338 .30401 .02619 .0244 .0337 .0205 -.0052 -.0049 .0024 |
|
Ag13 .41747 .14844 .18436 .02990 .0134 .0470 .0294 .0080 -.0021 -.0017 |
|
Ag14 .41476 .40030 .30465 .02381 .0179 .0277 .0258 -.0072 .0020 -.0061 |
|
Ag15 .35615 .01474 .31001 .02283 .0314 .0161 .0210 .0094 -.0001 -.0015 |
|
Cu1 .23980 .26900 .24997 .01036 .0090 .0145 .0076 -.0010 -.0005 .0002 |
|
S1 .23947 .26011 .15720 .820 .0126 .0117 .0153 .0107 -.0002 .0010 -.0013 |
|
Se1 .23947 .26011 .15720 .180 .0126 .0117 .0153 .0107 -.0002 .0010 -.0013 |
|
S2 .24226 .26472 .34245 .813 .0124 .0130 .0125 .0118 .0005 .0002 .0013 |
|
Se2 .24226 .26472 .34245 .187 .0124 .0130 .0125 .0118 .0005 .0002 .0013 |
|
S3 .26031 .7756 .09869 .0151 .0105 .0218 .0131 .0003 -.0002 .0024 |
|
S4 .24809 .7270 .40769 .0147 .0102 .0186 .0151 .0004 .0014 -.0008 |
|
S5 .48649 .5068 .10716 .0159 .0164 .0115 .0199 -.0003 -.0009 .0035 |
|
S6 .49279 .4862 .40685 .0129 .0122 .0112 .0153 .0002 .0008 -.0004 |
|
S7 .00299 .0217 .09274 .0140 .0129 .0134 .0158 .0044 .0031 .0020 |
|
S8 .02061 -.0054 .39546 .0152 .0171 .0126 .0158 .0030 -.0006 .0027 |
|
S9 .24653 .3317 .00287 .737 .0365 .0717 .0198 .0180 -.0005 -.0179 -.0002 |
|
Se9 .24653 .3317 .00287 .263 .0365 .0717 .0198 .0180 -.0005 -.0179 -.0002 |
|
Se10 .42892 .75709 .25433 .01342 .0148 .0102 .0153 -.0002 .0016 -.0007 |
|
Se11 .08817 .71500 .23224 .01485 .0109 .0188 .0150 -.0018 -.0013 .0028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Levyclaudite-(Sb) |
| |
Evain M, Petricek V, Moelo Y, Maurel C |
|
Acta Crystallographica B62 (2006) 775-789 |
|
First (3+2)-dimensional superspace approach to the structure of |
|
levyclaudite-(Sb), a member of the cylindrite-type minerals |
|
Locality: synthetic |
|
_database_code_amcsd 0009944 |
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3.6661 6.3138 11.9028 92.490 90.590 89.986 C-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .05541 .24113 .36783 .475 .03573 .0382 .03020 .0390 .00096 .00807 .00192 |
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Sb .05541 .2411 .3678 .204 .03573 .0382 .03020 .0390 .00096 .00807 .00192 |
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Sn 0 0 0 .851 .01480 .0137 .00983 .0208 .00043 .00029 .00055 |
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Cu .0029 .0057 .1147 .149 .0229 .0180 .0138 .037 .0009 .0004 .0021 |
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S1 .5033 .84278 .12342 .68 .0177 .0193 .0133 .0205 -.0005 -.0005 .0008 |
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S2 .0402 .2583 .59639 .0310 .0395 .0295 .0237 .0002 .0052 .0019 |
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Nevskite |
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Gaudin E, Jobic S, Evain M, Brec R, Rouxel J |
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Materials Research Bulletin 30 (1995) 549-561 |
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Charge balance in some BixSey phases through atomic structure determination |
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and band structure calculations |
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Locality: synthetic |
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_database_code_amcsd 0014372 |
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4.212 4.212 22.942 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 1/3 2/3 .0419 .74 .023 .024 .024 .037 .0122 0 0 |
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Se1' 1/3 2/3 .0419 .26 .023 .024 .024 .037 .0122 0 0 |
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Se1 0 0 .1279 .013 .018 .018 .004 .009 0 0 |
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Bi2 2/3 1/3 .2041 .023 .017 .017 .035 .0087 0 0 |
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Se2 1/3 2/3 .2797 .013 .012 .012 .014 .006 0 0 |
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Bi 0 0 .3727 .009 .009 .009 .007 .0048 0 0 |
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Se3 2/3 1/3 .4404 .72 .021 .019 .019 .025 .0098 0 0 |
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Bi3' 2/3 1/3 .4404 .28 .021 .019 .019 .025 .0098 0 0 |
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Cupropolybasite |
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Bindi L, Evain M, Spry P G, Tait K T, Menchetti S |
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Mineralogical Magazine 71 (2007) 641-650 |
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Structural role of copper in the minerals of the pearceite-polybasite group: |
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the case of the new minerals cupropearceite and cupropolybasite |
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Locality: Premier mine, Stewart, British Columbia, Canada |
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_database_code_amcsd 0014581 |
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7.3277 7.3277 11.7752 90 90 120 P-3m1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 .2954 .14769 .38437 .451 .0518 .0620 .0384 .0627 .0310 -.0052 -.0026 |
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Cu1 .2954 .14769 .38437 .549 .0518 .0620 .0384 .0627 .0310 -.0052 -.0026 |
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Ag2 .3568 .113 .1236 .356 .312 .0401 .73 .0510 .103 .0064 .020 |
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Ag3 .3046 -.0841 .1186 .394 .139 .230 .177 .057 .137 -.0329 -.030 |
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Sb 1/3 2/3 .41428 .691 .0245 .0253 .0253 .0228 .01265 0 0 |
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As 1/3 2/3 .41428 .309 .0245 .0253 .0253 .0228 .01265 0 0 |
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Cu2 0 0 0 .0320 .0396 .0396 .0168 .0198 0 0 |
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S1 0 0 .1833 .0322 .0408 .0408 .0150 .0204 0 0 |
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S2 .0100 .50499 .31516 .0269 .0221 .0247 .0330 .0110 .0016 .0008 |
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S3 2/3 1/3 .0202 .0463 .0484 .0484 .0421 .0242 0 0 |
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S4 0 0 .5 .113 .146 .146 .047 .073 0 0 |
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