|
Vesuvianite |
 |
Fitzgerald S, Rheingold A L, Leavens P B |
 |
American Mineralogist 71 (1986) 1011-1014 |
|
Crystal structure of Cu-bearing vesuvianite |
|
_database_code_amcsd 0001044 |
|
15.532 15.532 11.776 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 -.25 .25 0 .755 .008 .008 .009 0 0 0 |
|
Al1 -.25 .25 0 .245 .008 .008 .009 0 0 0 |
|
Si2 -.0404 .1810 .3713 .008 .006 .007 .000 .000 .000 |
|
Si3 -.0832 -.1509 .3647 .011 .006 .008 .000 .000 .000 |
|
Ca1 -.25 .25 .25 .012 .007 .007 0 0 0 |
|
Ca2 -.1890 .0441 .3793 .007 .009 .008 .001 .000 .000 |
|
Ca3 .1012 .3197 .3889 .009 .010 .016 -.003 .005 -.004 |
|
Cac .25 .25 .6452 .14 .009 .009 .009 0 0 0 |
|
Mnc .25 .25 .6452 .34 .009 .009 .009 0 0 0 |
|
Cub .25 .25 .5588 .355 .007 .007 .019 0 0 0 |
|
Feb .25 .25 .5588 .145 .007 .007 .019 0 0 0 |
|
Al1 -.1127 .1214 .1266 .795 .007 .008 .007 .000 .001 .000 |
|
Mg -.1127 .1214 .1266 .07 .007 .008 .007 .000 .001 .000 |
|
Zn -.1127 .1214 .1266 .121 .007 .008 .007 .000 .001 .000 |
|
Ala 0 .5 .5 .007 .006 .009 .000 -.001 .000 |
|
O1 -.2200 .1727 .0858 .012 .006 .010 -.001 .0000 -.001 |
|
O2 -.1168 .1598 .2791 .011 .011 .009 -.001 -.002 .003 |
|
O3 -.0489 .2219 .0755 .009 .008 .008 .001 -.001 .0000 |
|
O4 -.0615 .1062 .4702 .008 .006 .010 .001 -.001 .001 |
|
O5 -.1704 .0146 .1785 .011 .013 .010 .003 .002 -.001 |
|
O6 .1188 .2284 .5582 .021 .011 .014 -.002 -.005 .003 |
|
O7 .0564 .1738 .3222 .008 .013 .013 .001 .001 .000 |
|
O8 .0603 .4094 .5670 .010 .008 .011 -.001 -.003 .000 |
|
O9 .1448 -.1448 .25 .5 .013 .013 .007 -.002 -.0000 .000 |
|
OH10 .25 .25 .3635 .25 .007 .007 .015 0 0 0 |
|
F10 .25 .25 .3635 .533 .007 .007 .015 0 0 0 |
|
OH11 -.0039 .0619 .1363 .007 .010 .007 .000 -.001 -.002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Fitzgerald S, Rheingold A L, Leavens P B |
|
American Mineralogist 71 (1986) 1483-1488 |
|
Crystal structure of a non-P4/nnc vesuvianite from Asbestos, Quebec |
|
_database_code_amcsd 0001060 |
|
15.504 15.504 11.808 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1a -.25 .25 .5 .006 .006 .004 0 0 0 |
|
Si1b -.25 .25 0 .49 .006 .006 .005 0 0 0 |
|
Al1b -.25 .25 0 .51 .006 .006 .005 0 0 0 |
|
Si2a -.0399 .3180 .1308 .006 .005 .005 .001 .001 .000 |
|
Si2b -.0422 .1797 .3727 .005 .005 .006 .000 .000 .000 |
|
Si3a .0795 .1506 .6364 .007 .005 .005 -.001 .000 .000 |
|
Si3b .0889 .3482 -.1335 .009 .004 .005 -.001 .001 -.001 |
|
Ca1a -.25 .25 .2498 .011 .006 .004 -.001 0 0 |
|
Ca2a .1902 -.0421 .6215 .007 .008 .008 .000 -.001 .000 |
|
Ca2b -.0457 .1880 -.1191 .009 .006 .007 .001 .000 .000 |
|
Ca3a .1782 .4005 .1222 .011 .009 .014 -.002 -.002 .002 |
|
Ca3b .3147 .3958 -.6043 .010 .009 .013 .001 -.001 -.003 |
|
Cac1 .25 .25 -.3498 .68 .009 |
|
Cac2 .25 .25 -.1499 .26 .008 |
|
Mnc2 .25 .25 -.1499 .06 .008 |
|
Al1a -.1136 .1194 .1253 .007 .008 .008 .000 .001 .000 |
|
Al1b -.1229 .1111 .6266 .006 .005 .007 .000 .000 .000 |
|
Ala1 0 0 .5 .005 .005 .006 .001 .001 -.001 |
|
Ala2 0 .5 0 .914 .005 .005 .009 -.001 .000 .001 |
|
Mga2 0 .5 0 .186 .005 .005 .009 -.001 .000 .001 |
|
Alb1 .25 .25 -.0297 .5 .003 |
|
Alb2 .25 .25 -.4652 .5 .003 |
|
O1a -.2215 .1723 .0858 .011 .007 .006 .001 .001 .001 |
|
O1b -.2823 .1733 .4144 .008 .006 .006 -.001 .000 .001 |
|
O2a -.1187 .1574 .2808 .007 .008 .009 .000 -.002 .002 |
|
O2b -.1166 .3384 .2239 .010 .009 .005 .000 .002 .001 |
|
O3a -.0480 .2213 .0768 .010 .009 .008 .000 -.002 .000 |
|
O3b -.0496 .2772 .4240 .008 .007 .007 .000 .001 .000 |
|
O4a -.0638 .1054 .4728 .008 .006 .007 .001 -.001 .001 |
|
O4b -.0613 .3933 .0326 .011 .006 .010 .002 .004 .001 |
|
O5a -.0088 .3270 -.1757 .012 .007 .010 -.002 -.002 .001 |
|
O5b -.0190 .1677 .6795 .010 .008 .006 .001 .001 -.001 |
|
O6a .1290 .2719 -.0576 .020 .011 .011 .004 .000 .003 |
|
O6b .1135 .2293 .5624 .016 .010 .011 -.004 -.004 .005 |
|
O7a .0555 .1701 .3262 .009 .014 .006 .003 .000 -.001 |
|
O7b .0559 .3250 .1827 .006 .010 .013 -.001 .001 -.001 |
|
O8a .0929 .4381 -.0631 .008 .006 .010 .001 .000 -.002 |
|
O8b .0899 .0603 .5687 .006 .007 .012 .000 -.003 -.003 |
|
O9a .1418 .1481 .7510 .009 .011 .007 -.002 -.001 .001 |
|
O10a .25 .25 .1235 .5 .010 .010 .015 0 0 0 |
|
OH10a .25 .25 .1235 .5 .010 .010 .015 0 0 0 |
|
O10b -.25 -.25 -.3568 .5 .009 .009 .011 0 0 0 |
|
OH10b -.25 -.25 -.3568 .5 .009 .009 .011 0 0 0 |
|
OH11a -.0054 .0592 .1369 .013 .013 .007 -.004 .000 -.001 |
|
OH11b -.0640 -.0040 .6351 .013 .008 .007 .000 .002 .001 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Fitzgerald S, Leavens P B, Rheingold A L, Nelen J A |
|
American Mineralogist 72 (1987) 625-628 |
|
Crystal structure of a REE-bearing vesuvianite from San Benito County, |
|
California |
|
_database_code_amcsd 0001092 |
|
15.799 15.799 11.917 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1a -.25 .25 .5 .008 .008 .008 .004 0 0 0 |
|
Si1b -.25 .25 0 .010 .008 .008 .015 0 0 0 |
|
Si2a -.0404 .3187 .1279 .010 .014 .009 .008 .000 .001 -.001 |
|
Si2b -.0408 .1812 .3726 .012 .011 .011 .015 -.000 -.002 -.001 |
|
Si3a .0848 .1507 .6375 .010 .012 .008 .011 -.000 -.001 .000 |
|
Si3b .0851 .3489 -.1371 .010 .011 .010 .008 .000 -.000 -.002 |
|
Ca1a -.25 .25 .2496 .014 .021 .013 .010 0 0 -.000 |
|
Ca2a .1893 -.0477 .6219 .012 .011 .013 .014 -.000 -.001 .000 |
|
Ca2b -.0474 .1893 -.1220 .013 .014 .011 .013 .001 -.000 .002 |
|
Ca3a .1784 .3985 .1094 .64 .014 |
|
Ce3a .1784 .3985 .1094 .42 .012 .009 .012 .016 .003 .000 .005 |
|
Ca3b .3219 .3988 -.6087 .31 .014 |
|
Ce3b .3219 .3988 -.6087 .51 .013 .010 .014 .016 -.002 -.000 .005 |
|
Cac1 .25 .25 -.3530 .033 .038 .038 .021 0 0 0 |
|
Cac2 .25 .25 -.1453 .015 .015 .015 .017 0 0 0 |
|
Mg1a .0002 -.1108 .1197 .5 .014 |
|
Fe1a .0002 -.1108 .1197 .5 .005 .009 .002 .003 -.002 .002 .002 |
|
Mg1b -.1204 .1114 .6266 .5 .014 |
|
Fe1b -.1204 .1114 .6266 .5 .007 .008 .007 .008 -.003 -.001 -.005 |
|
Ala1 0 0 .5 .018 .019 .017 .019 -.001 -.001 -.000 |
|
Ala2 0 .5 0 .023 .018 .018 .032 -.000 .004 -.001 |
|
Feb1 .25 .25 -.0511 .019 .012 .012 .033 0 0 0 |
|
Feb2 .25 .25 -.4574 .022 .018 .018 .030 0 0 0 |
|
O1a -.2245 .1739 .0852 .012 .016 .010 .009 .004 -.001 -.003 |
|
O1b -.2786 .1731 .4143 .015 .021 .009 .014 .005 .002 -.000 |
|
O2a -.1171 .1626 .2821 .014 .018 .008 .017 -.000 -.004 .002 |
|
O2b -.1169 .3372 .2183 .014 .012 .013 .016 -.002 .001 -.003 |
|
O3a -.0448 .2244 .0710 .013 .013 .011 .015 -.007 -.001 .004 |
|
O3b -.0469 .2767 .4264 .012 .012 .012 .012 .002 .003 .003 |
|
O4a -.0594 .1045 .4690 .012 .013 .014 .008 .000 -.002 .004 |
|
O4b -.0592 .3925 .033 .012 .017 .008 .011 .003 -.002 .001 |
|
O5a -.0087 .3272 -.1805 .014 .011 .018 .013 -.006 -.001 -.006 |
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O5b -.0103 .1723 .6797 .014 .016 .013 .014 -.001 -.004 .002 |
|
O6a .1209 .2755 -.0584 .020 .025 .019 .017 .010 .000 .003 |
|
O6b .1225 .2224 .5534 .017 .015 .022 .015 -.007 -.003 .002 |
|
O7a .0554 .1757 .3227 .016 .010 .015 .022 -.002 -.001 .001 |
|
O7b .0573 .3242 .1777 .015 .016 .016 .013 -.002 -.003 -.001 |
|
O8a .0937 .4390 -.0733 .014 .014 .017 .012 .000 .006 .001 |
|
O8b .0953 .0594 .5730 .013 .018 .004 .016 -.004 .002 .001 |
|
O9a .1474 .1475 .7500 .014 .016 .013 .012 -.002 -.000 -.002 |
|
OH10a .25 .25 .1397 .037 .027 .027 .057 0 0 0 |
|
OH10b -.25 -.25 -.3603 .036 .022 .022 .062 0 0 0 |
|
O11a -.0019 .0630 .1366 .016 .015 .015 .020 .002 -.002 -.003 |
|
O11b -.0625 .0011 .6352 .015 .013 .018 .013 .002 -.000 .002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #1 from Sauland |
|
_database_code_amcsd 0001537 |
|
15.517 15.517 11.781 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 .75 .25 .25 |
|
Ca2 -.1891 .0443 .3795 |
|
Ca3 -.1015 -.1802 .8882 |
|
CaC .75 .75 .1428 .5 |
|
CuB .75 .75 .0543 .26 |
|
MgB .75 .75 .0543 .24 |
|
Mg -.1124 .1211 .1265 .14 |
|
Al -.1124 .1211 .1265 .86 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1810 .0406 .8709 |
|
Si3 -.0831 -.1508 .3648 |
|
O1 -.2189 .1726 .0858 |
|
O2 -.1168 .1593 .2784 |
|
O3 -.0489 .2215 .0767 |
|
O4 -.0619 .1065 .4707 |
|
O5 -.1701 .0153 .1780 |
|
O6 -.1189 -.2716 .0586 |
|
O7 .0561 .1733 .3212 |
|
O8 -.0606 -.0908 .0663 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8676 .42 |
|
F10 .75 .75 .8676 .58 |
|
OH11 -.0046 .0625 .1362 .47 |
|
F11 -.0046 .0625 .1362 .53 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #2 from Sanpo |
|
_database_code_amcsd 0001538 |
|
15.606 15.606 11.825 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1890 .0437 .3795 |
|
Ca3 -.0986 -.1785 .8855 |
|
CaC .75 .75 .1355 .5 |
|
FeB .75 .75 .0564 .5 |
|
Al -.1118 .1205 .1270 .81 |
|
Fe -.1118 .1205 .1270 .19 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1808 .0402 .8715 |
|
Si3 -.0830 -.1507 .3643 |
|
O1 -.2207 .1727 .0854 |
|
O2 -.1169 .1602 .2801 |
|
O3 -.0487 .2224 .0755 |
|
O4 -.0614 .1060 .4699 |
|
O5 -.1705 .0145 .1794 |
|
O6 -.1180 -.2712 .0598 |
|
O7 .0561 .1745 .3221 |
|
O8 -.0609 -.0904 .0666 |
|
O9 -.1443 -.1443 .25 |
|
F10 .75 .75 .8515 |
|
OH11 -.0040 .0618 .1357 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #3 from Jinmu |
|
_database_code_amcsd 0001539 |
|
15.583 15.583 11.801 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1893 .0441 .3795 |
|
Ca3 -.1003 -.1796 .8884 |
|
CaC .75 .75 .1410 .5 |
|
FeB .75 .75 .0555 .5 |
|
Al -.1123 .1209 .1267 .87 |
|
Fe -.1123 .1209 .1267 .13 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1806 .0407 .8711 |
|
Si3 -.0827 -.1506 .3645 |
|
O1 -.2200 .1728 .0862 |
|
O2 -.1175 .1598 .2792 |
|
O3 -.0481 .2219 .0762 |
|
O4 -.0619 .1064 .4699 |
|
O5 -.1703 .0150 .1794 |
|
O6 -.1179 -.2720 .0583 |
|
O7 .0557 .1726 .3206 |
|
O8 -.0608 -.0906 .0664 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8625 .09 |
|
F10 .75 .75 .8625 .91 |
|
OH11 -.0035 .0616 .1360 .46 |
|
F11 -.0035 .0616 .1360 .54 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #4 from Chichibu |
|
_database_code_amcsd 0001540 |
|
15.546 15.546 11.828 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1892 .0449 .3794 |
|
Ca3 -.1013 -.1821 .8907 |
|
CaC .75 .75 .1494 .5 |
|
MgB .75 .75 .0365 .26 |
|
FeB .75 .75 .0365 .24 |
|
Al -.1123 .1211 .1258 .97 |
|
Fe -.1123 .1211 .1258 .03 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1807 .0417 .8714 |
|
Si3 -.0839 -.1507 .3645 |
|
O1 -.2205 .1727 .0848 |
|
O2 -.1173 .1603 .2797 |
|
O3 -.0472 .2225 .0755 |
|
O4 -.0614 .1056 .4696 |
|
O5 -.1710 .0133 .1778 |
|
O6 -.1220 -.2734 .0573 |
|
O7 .0551 .1705 .3205 |
|
O8 -.0604 -.0909 .0671 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8657 |
|
OH11 -.0035 .0609 .1363 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Armbruster T, Gnos E |
|
American Mineralogist 85 (2000) 563-569 |
|
P4/n and P4nc long-ranged ordering in low-temperature vesuvianites |
|
Sample: from N'chwaning II mine, RSA |
|
_database_code_amcsd 0002419 |
|
15.487 15.487 11.764 90 90 90 P4nc |
|
atom x y z occ Biso |
|
Si1 .5 0 .0002 .66 |
|
Si2a .56994 .20863 -.1293 .53 |
|
Si2b -.70928 .06815 .1292 .53 |
|
Si3a .40063 .33032 -.6340 .55 |
|
Si3b .33580 .40100 .1360 .55 |
|
Al1 .2502 .2482 .5008 .61 |
|
Al2a .36212 .12802 -.6263 .57 |
|
Al2b -.36191 .13014 .1269 .57 |
|
Ca1 .5 0 .2507 .88 .80 |
|
Na1 .5 0 .2507 .12 .80 |
|
Ca2a .43951 .20435 .12082 .740 |
|
Ca2b -.43939 .20737 -.62028 .740 |
|
Ca3a -.56939 .35056 -.1111 1.137 |
|
Ca3b .85241 .06941 .1081 1.137 |
|
O1a .5320 .0779 .0860 .67 |
|
O1b -.5320 .0777 -.5853 .67 |
|
O2a .5927 .1325 -.2215 .73 |
|
O2b -.6336 .0891 .2233 .73 |
|
O3a .4720 .2003 -.0772 .67 |
|
O3b -.4705 .2006 -.4229 .67 |
|
O4a .6884 .1439 -.5280 .64 |
|
O4b -.6866 .1422 .0299 .64 |
|
O5a -.4208 .2368 .1776 .75 |
|
O5b .4187 .2322 -.6783 .75 |
|
O6a .5222 .3727 .0573 1.04 |
|
O6b -.5209 .3647 -.5596 1.04 |
|
O7a .1938 .0770 .1782 1.10 |
|
O7b -.6939 -.5776 -.1785 1.10 |
|
O8a .6603 .3110 -.5663 .68 |
|
O8b -.6578 .3099 .0664 .68 |
|
O9 .3953 .3939 .2524 .80 |
|
O10b 0 0 .1336 1.20 |
|
H10b 0 0 .220 2.37 |
|
O10a 0 0 -.6373 1.20 |
|
O11a .2553 .1866 -.6346 .64 |
|
H11a .211 .191 -.706 2.37 |
|
O11b -.2555 .1887 .1376 .64 |
|
H11b -.259 .220 .201 2.37 |
|
MnY'3a .5 .5 .0605 .852 .60 |
|
CaX'4a .5 .5 .3522 .852 .97 |
|
MgY'3b 0 0 -.048 .148 .39 |
|
CaX'4b .5 .5 .148 .148 .98 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Armbruster T, Gnos E |
|
American Mineralogist 85 (2000) 563-569 |
|
P4/n and P4nc long-ranged ordering in low-temperature vesuvianites |
|
Sample: from Asbestos Quebec, Canada |
|
_database_code_amcsd 0002420 |
|
15.531 15.531 11.817 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z occ Biso |
|
Si1a -.25 .25 0 .53 |
|
Si1b -.25 .25 .5 .67 |
|
Si2a -.0404 .3187 .1300 .55 |
|
Si2b -.0417 .1801 .3727 .48 |
|
Si3a .08662 .3490 -.1339 .56 |
|
Si3b .0804 .15049 .6367 .53 |
|
Al1a 0 0 0 .55 |
|
Al1b -.5 0 .5 .48 |
|
Al2a -.1135 .1201 .1254 .5 .62 |
|
Mg2a -.1135 .1201 .1254 .5 .62 |
|
Al2b -.3887 .1225 .3733 .51 |
|
Ca1 -.25 .25 .2501 .88 .63 |
|
Ca2a -.04524 .18824 -.11935 .64 |
|
Ca2b .19023 -.04298 .62120 .65 |
|
Ca3a .09914 .17886 .12047 1.02 |
|
Ca3b -.39629 -.18512 -.39542 .98 |
|
O1a -.2213 .1723 .0863 .61 |
|
O1b -.2816 .1724 .4144 .70 |
|
O2a -.1173 .3386 .2235 .62 |
|
O2b -.1175 .1581 .2813 .79 |
|
O3a -.0478 .2216 .0762 .66 |
|
O3b -.0489 .2775 .4246 .68 |
|
O4a -.0618 .3936 .0324 .66 |
|
O4b -.0624 .1062 .4723 .66 |
|
O5a -.0107 .3274 -.1768 .91 |
|
O5b -.0178 .1682 .6801 .73 |
|
O6a .1249 .2720 -.0570 1.02 |
|
O6b .1146 .2284 .5621 .96 |
|
O7a .0559 .3255 .1824 .91 |
|
O7b .0556 .1708 .3266 .82 |
|
O8a .0924 .4389 -.0647 .67 |
|
O8b .0899 .0609 .5687 .76 |
|
O9 .1484 .3585 -.2495 .77 |
|
O10a .25 .25 .1265 .92 |
|
O10b -.25 -.25 -.3579 1.3 |
|
O11a -.0046 .0603 .1361 .84 |
|
H11a -.018 .027 .203 2.37 |
|
O11b -.4954 .0627 .3659 .81 |
|
H11b -.528 .054 .312 2.37 |
|
CaX'4a .25 .25 .6507 .73 |
|
FeY'3a .25 .25 -.0329 .69 |
|
CaX'4b .25 .25 -.149 .79 |
|
FeX'3b .25 .25 .5388 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Armbruster T, Gnos E |
|
American Mineralogist 85 (2000) 570-577 |
|
Tetrahedral vacancies and cation ordering in low-temperature Mn-bearing |
|
vesuvianites: Indication of a hydrogarnet-like substitution |
|
Sample: NC14-2 |
|
_database_code_amcsd 0002421 |
|
15.571 15.571 11.789 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z occ Biso |
|
Si1a -.25 .25 0 .91 .55 |
|
Si1b -.25 .25 .5 .83 .55 |
|
Si2a -.0407 .3184 .1305 .908 .55 |
|
Si2b -.0418 .1804 .3720 .992 .55 |
|
Si3a .0875 .3483 -.1352 .55 |
|
Si3b .0805 .1507 .6350 .55 |
|
Al1a 0 0 0 .78 .51 |
|
Mn1a 0 0 0 .22 .51 |
|
Al1b -.5 0 .5 .92 .45 |
|
Mn1b -.5 0 .5 .08 .45 |
|
Al2a -.1111 .1177 .1249 .65 .54 |
|
Mn2a -.1111 .1177 .1249 .35 .54 |
|
Al2b -.3889 .1204 .3739 .87 .53 |
|
Mn2b -.3889 .1204 .3739 .13 .53 |
|
Ca1 -.25 .25 .2513 .68 |
|
Ca2a -.0446 .1882 -.1202 .74 |
|
Ca2b .1892 -.0419 .6219 .69 |
|
Ca3a .0975 .1778 .1176 1.33 |
|
Ca3b -.3984 -.1809 -.3906 1.13 |
|
O1a -.2199 .1721 .0873 .63 |
|
O1b -.2825 .1712 .4140 .96 |
|
O2a -.1179 .3378 .2243 .65 |
|
O2b -.1178 .1571 .2808 .90 |
|
O3a -.0489 .2210 .0756 .90 |
|
O3b -.0499 .2772 .4252 .58 |
|
O4a -.0624 .3925 .0314 .89 |
|
O4b -.0641 .1061 .4714 .84 |
|
O5a -.0102 .3268 -.1760 .90 |
|
O5b -.0167 .1685 .6800 1.04 |
|
O6a .1231 .2712 -.0574 1.2 |
|
O6b .1159 .2293 .5602 1.15 |
|
O7a .0556 .3256 .1821 1.12 |
|
O7b .0552 .1734 .3258 1.1 |
|
O8a .0929 .4378 -.0655 .65 |
|
O8b .0904 .0608 .5674 .85 |
|
O9 .1489 .3582 -.2504 .82 |
|
O10a .25 .25 .1332 1.9 |
|
O10b -.25 -.25 -.3558 1.9 |
|
O11a -.0059 .0607 .1367 .72 |
|
O11b -.4943 .0634 .3635 .80 |
|
CaX'4b .25 .25 -.1469 .253 .7 |
|
MnY'3a .25 .25 .5470 .253 2.2 |
|
CaX'4a .25 .25 .6470 .747 1.01 |
|
MnY'3a .25 .25 -.0441 .747 1.17 |
|
O12a .143 .292 .214 .06 .79 |
|
O12b .161 .227 .293 .04 .79 |
|
BT2 -.253 -.222 -.228 .12 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Evans R J |
| |
American Mineralogist 97 (2012) 1627-1634 |
|
Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden |
|
Note: sample vesuvianite 1 |
|
Locality: Langban,Sweden |
|
_database_code_amcsd 0019528 |
|
15.5948 15.5948 11.7794 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 .75 .25 .25 .90 .0127 .0221 .0102 .0059 0 0 0 |
|
MnX1 .75 .25 .25 .10 .0127 .0221 .0102 .0059 0 0 0 |
|
CaX2 .81066 .04548 .37882 .0123 .0120 .0146 .0102 .0001 -.0009 .0005 |
|
CaX3 .9023 .8205 .8935 .88 .0189 .0185 .0129 .025 .0005 -.0030 .0009 |
|
Bi3 .9107 .8365 .8684 .069 .012 .011 .010 .015 .004 -.003 .002 |
|
CaX4 .75 .75 .1369 .515 .0142 .0134 .0134 .016 0 0 0 |
|
MnY1 .75 .75 .0567 .479 .0155 .0119 .0119 .023 0 0 0 |
|
AlY2 0 0 0 .0100 .0084 .0091 .0124 -.0008 -.0002 .0022 |
|
AlY3 .88771 .12017 .12598 .0103 .0108 .0120 .0083 .0004 .0008 .0001 |
|
MnY3 .88771 .12017 .12598 .0103 .0108 .0120 .0083 .0004 .0008 .0001 |
|
SiZ1 .25 .75 0 .0087 .0087 .0087 .0087 0 0 0 |
|
SiZ2 .82001 .04132 .87112 .0073 .0081 .0090 .0050 -.0001 -.0011 .0005 |
|
SiZ3 .91633 .84938 .36405 .0115 .0161 .0095 .0089 .0006 .0015 -.0007 |
|
AsT1 .0555 .0555 .25 .039 .055 .058 .058 .05 .021 .006 -.006 |
|
O1 .7797 .1730 .0852 .0124 .0140 .0113 .012 -.0001 -.0002 .0004 |
|
O2 .8819 .1603 .2809 .0106 .0133 .0113 .0072 .0007 .0002 .0009 |
|
O3 .9541 .2234 .0756 .0114 .0143 .0118 .0079 .0036 -.0003 -.0021 |
|
O4 .9391 .1055 .4693 .0111 .0127 .0124 .008 -.0023 -.0013 -.0004 |
|
O5 .8284 .0125 .1793 .0141 .015 .018 .009 .0071 .0019 .0000 |
|
O6 .8794 .7264 .0581 .0192 .031 .014 .013 .0053 -.0001 .0052 |
|
O7A .8230 .9435 .8220 .61 .0113 |
|
O7B .841 .9493 .8123 .39 .0113 |
|
O8 .9394 .9083 .0682 .0105 .0113 .0122 .0081 .0014 .0021 .0000 |
|
O9 .8541 .8541 .25 .0135 .0172 .0172 .006 -.006 .0003 -.0003 |
|
O10 .75 .75 .883 .63 .021 |
|
Cl .75 .75 .844 .40 .026 |
|
O11 .9967 .0608 .1364 .0100 .0071 .0118 .011 -.0004 -.0010 -.0026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Evans R J |
| |
American Mineralogist 97 (2012) 1627-1634 |
|
Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden |
|
Note: sample vesuvianite 2 |
|
Locality: Langban,Sweden |
|
_database_code_amcsd 0019529 |
|
15.5852 15.5852 11.7782 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 .75 .25 .25 .879 .01045 .0165 .00805 .00676 .000 .000 .000 |
|
MnX1 .75 .25 .25 .121 .01045 .0165 .00805 .00676 .000 .000 .000 |
|
CaX2 .810436 .045686 .379089 .961 .00884 .00763 .01038 .00850 .00081 -.00083 .00018 |
|
MnX2 .810436 .045686 .379089 .039 .00884 .00763 .01038 .00850 .00081 -.00083 .00018 |
|
CaX3 .90003 .82040 .8937 .982 .0151 .01199 .0113 .0220 .00113 -.00401 -.0019 |
|
Bi3 .9100 .8368 .8658 .015 .010 .013 .010 .006 .0047 .0006 .006 |
|
CaX4 .75 .75 .14124 .505 .0116 .0080 .0080 .0188 .000 .000 .000 |
|
MnY1A .75 .75 .06105 .2229 .0075 |
|
FeY1 .75 .75 .04018 .2229 .0075 .00621 .00660 .0108 .00034 .00014 .00066 |
|
AlY2 0 0 0 .00788 .00754 .00825 .00779 .00017 .00032 -.00004 |
|
AlY3 .88896 .12004 .12631 .909 .00786 .00754 .00825 .00779 .00017 .00032 -.00004 |
|
MnY3 .88896 .12004 .12631 .091 .00786 |
|
SiZ1 .25 .75 0 .00688 .00709 .00709 .0065 .000 .000 .000 |
|
SiZ2 .820208 .040952 .87104 .00628 .00611 .00632 .00642 .00004 -.00092 .00046 |
|
SiZ3 .91611 .84959 .36419 .00809 .01169 .00593 .00664 .00025 .00051 -.00001 |
|
AsT1 .0565 .0565 .25 .0334 .0100 .0102 .0102 .010 .0012 -.0008 .0008 |
|
O1 .78047 .17284 .08561 .00983 .0124 .0074 .0097 .0003 -.0005 .0008 |
|
O2 .88172 .16035 .28043 .00970 .0094 .0092 .0105 -.0006 -.0030 .0008 |
|
O3 .95478 .22343 .07585 .01054 .0129 .0086 .0101 .0027 .0014 .0005 |
|
O4 .93917 .10559 .46983 .00873 .0100 .0070 .0092 -.0001 -.0011 .0017 |
|
O5 .82863 .01285 .17928 .01184 .0110 .0148 .0097 .0052 .0011 -.0010 |
|
O6 .87897 .72567 .05563 .01579 .0246 .0108 .0121 .0035 .0023 .0047 |
|
O7A .8233 .94365 .8213 .564 .0093 |
|
O7B .8421 .94761 .8110 .436 .0093 |
|
O8 .93986 .90809 .06794 .00873 .0073 .0082 .0107 .0006 .0025 .0010 |
|
O9 .85352 .85352 .25 .0117 .0137 .0137 .0078 -.0038 -.0012 .0012 |
|
O10 .75 .75 .8669 1.01 .0183 |
|
Cl .75 .75 .831 .064 .020 |
|
O11 .99715 .06086 .13716 .00907 .0078 .0103 .0091 -.0010 -.0015 -.0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Halenius U, Bosi F, Gatedal K |
| |
American Mineralogist 98 (2013) 566-573 |
|
Crystal structure and chemistry of skarn-associated bismuthian vesuvianite |
|
Locality: Langban Mn-Fe deposit, central Sweden |
|
_database_code_amcsd 0020160 |
|
15.7018 15.7018 11.8648 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 .75 .25 .25 .0169 .0269 .0150 .0088 .000 .000 .000 |
|
CaX2 -.18937 .04448 .37940 .0142 .0140 .0182 .0104 .0008 -.0016 -.0005 |
|
BiX3 .91052 .83432 .86868 .1240 .0204 |
|
CaX3 -.10225 -.18232 .89613 .8111 .0239 |
|
CaX4 .75 .75 .1416 .457 .0291 .0197 .0197 .048 .000 .000 .000 |
|
CeX4 .75 .75 .1416 .043 .0291 .0197 .0197 .048 .000 .000 .000 |
|
AlT1 .0566 .0566 .25 .1098 .012 |
|
MnY1 .75 .75 .0483 .344 .0267 .0142 .0142 .052 .000 .000 .000 |
|
MgY1 .75 .75 .0483 .156 .0267 .0142 .0142 .052 .000 .000 .000 |
|
AlY2 0 0 0 1.041 .0128 .0133 .0128 .0124 .0004 .0019 .0017 |
|
AlY3 -.11248 .12049 .12697 .847 .0125 .0142 .0139 .0092 .0007 .0011 .0003 |
|
FeY3 -.11248 .12049 .12697 .153 .0125 .0142 .0139 .0092 .0007 .0011 .0003 |
|
SiZ1 .75 .25 0 .936 .0100 .0120 .0120 .0059 .000 .000 .000 |
|
SiZ2 -.17996 .04190 .87164 .931 .0110 .0104 .0158 .0070 .0004 -.0010 .0023 |
|
SiZ3 -.08294 -.15023 .36360 .0139 .0195 .0137 .0086 .0025 .0003 -.0011 |
|
O1 -.2204 .1730 .0852 .0171 .0236 .0167 .0108 -.0012 .0011 .0006 |
|
O2 -.1180 .1602 .2801 .0190 .0226 .0201 .0142 -.0010 -.0041 .0020 |
|
O4 -.0618 .1057 .4692 .0156 .0198 .0175 .0096 -.0014 -.0028 .0003 |
|
O3 -.0470 .2236 .0757 .0164 .0222 .0166 .0103 .0028 -.0003 -.0011 |
|
O5 -.1717 .0135 .1782 .0206 .0185 .027 .0160 .0063 .0019 -.0040 |
|
O6 .8799 -.2742 .0583 .0271 .039 .025 .0170 .0080 .0045 .0041 |
|
O7 .0543 .1712 .3197 .0272 .025 .037 .020 .0086 .0010 .0064 |
|
O8 -.0604 -.0910 .0680 .0176 .0167 .0189 .0171 .0023 .0066 .0020 |
|
O9 -.1440 -.1440 .25 .0205 .0272 .0272 .007 -.004 -.0011 .0011 |
|
O10 .75 .75 .8658 .051 .034 .034 .085 .000 .000 .000 |
|
O11 -.0036 .0620 .1361 .0167 .0156 .0191 .0155 -.0016 -.0020 -.0036 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Evans R J, Cempirek J, McCammon C, Houzar S |
| |
American Mineralogist 98 (2013) 1330-1337 |
|
Fe-rich and As-bearing vesuvianite and wiluite from Kozlov, Czech Republic |
|
_database_code_amcsd 0019914 |
|
15.7250 15.7250 11.7736 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
CaX1 .75 .25 .2500 .01067 |
|
CaX2 .809918 .04456 .37968 .01080 |
|
CaX3 .89867 -.17887 .89420 .962 .01983 |
|
FeX3 .89867 -.17887 .89420 .038 .01983 |
|
CaX4 .75 .7500 .14375 .5 .0116 |
|
FeY1 .75 .7500 .05348 .5 .0195 |
|
AlY2 0 0 0 .9538 .01053 |
|
AsY2 0 0 0 .0462 .01053 |
|
AlY3 .88820 .12073 .12770 .618 .00941 |
|
FeY3 .88820 .12073 .12770 .382 .00941 |
|
SiZ1 .75 .25 0 .00791 |
|
SiZ2 .82162 .04056 .87099 .9711 .00994 |
|
AsZ2 .82162 .04056 .87099 .0289 .00994 |
|
SiZ3 .91603 .84973 .36435 .00874 |
|
BT1 .0537 .0537 .25 .426 .0235 |
|
BT2 .25 .25 .25 .90 .038 |
|
O1 .77864 .17274 .08478 .0106 |
|
O2 .88004 .16113 .28361 .0120 |
|
O3 .95692 .22493 .07672 .0147 |
|
O4 .93910 .10456 .47001 .0112 |
|
O5 .82861 .01162 .18043 .0113 |
|
O6 .87975 .72413 .05417 .0150 |
|
O7A .8237 .9446 .8210 .61 .0159 |
|
O7B .8538 .9530 .8044 .39 .019 |
|
O8 .93977 .90858 .06781 .0108 |
|
O9 .85388 .85388 .25 .0112 |
|
O10 .75 .75 .8609 .820 .0392 |
|
O11 -.00083 .05937 .14106 .0149 |
|
O12A .185 .2264 .307 .081 .036 |
|
O12B .1517 .2149 .2808 .095 .032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #1 Great Slave Lake |
|
_database_code_amcsd 0005100 |
|
15.516 15.516 11.769 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00062 .00062 .00084 0 0 0 |
|
Si2 -.18095 .04039 .87113 .00046 .00046 .00086 -.00001 -.00004 .00007 |
|
Si3 -.08263 -.15099 .36485 .00086 .00037 .00090 .00004 .00000 -.00003 |
|
Ca1 -.25 .25 .25 .00127 .00067 .00063 0 0 0 |
|
Ca2 -.18893 .04379 .37938 .00055 .00071 .00091 .00006 -.00007 .00000 |
|
Ca3 -.10047 -.17982 .88629 .00078 .00068 .00212 .00016 -.00044 -.00016 |
|
CaC -.25 -.25 .14092 .460 .00109 .00109 .00216 0 0 0 |
|
FeC -.25 -.25 .14092 .040 .00109 .00109 .00216 0 0 0 |
|
FeB -.25 -.25 .05702 .558 .00062 .00062 .00860 0 0 0 |
|
Al -.11319 .12107 .12631 .876 .00064 .00067 .00112 -.00003 .00009 -.00002 |
|
Fe -.11319 .12107 .12631 .124 .00064 .00067 .00112 -.00003 .00009 -.00002 |
|
AlA 0 0 0 .998 .00043 .00043 .00118 .00013 -.00001 .00001 |
|
FeA 0 0 0 .002 .00043 .00043 .00118 .00013 -.00001 .00001 |
|
O1 -.22040 .17294 .08628 .00122 .00073 .00118 -.00010 -.00003 .00008 |
|
O2 -.11681 .15987 .27910 .00078 .00099 .00166 -.00030 -.00036 .00006 |
|
O3 -.04907 .22158 .07539 .00089 .00070 .00121 .00000 .00017 -.00016 |
|
O4 -.06169 .10677 .47056 .00085 .00081 .00150 -.00004 -.00028 .00040 |
|
O5 -.16969 .01546 .17907 .00087 .00132 .00138 .00045 -.00002 .00007 |
|
O6 -.11719 -.27076 .05942 .00200 .00091 .00189 .00034 .00029 .00047 |
|
O7 .05622 .17440 .32233 .00073 .00105 .00188 .00011 .00003 .00005 |
|
O8 -.06063 -.09039 .06656 .00072 .00078 .00177 -.00003 .00029 .00017 |
|
O9 -.14457 -.14457 .25 .00134 .00134 .00097 -.00057 -.00024 .00024 |
|
O10 -.25 -.25 .86625 .00111 .00111 .00422 0 0 0 |
|
OH -.00425 .06216 .13628 .61 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
|
F -.00425 .06216 .13628 .39 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #2 Bancroft |
|
_database_code_amcsd 0005101 |
|
15.558 15.558 11.810 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00064 .00064 .00085 0 0 0 |
|
Si2 -.18077 .03960 .87142 .00058 .00062 .00095 .00001 -.00001 .00003 |
|
Si3 -.08349 -.15075 .36462 .00097 .00043 .00092 .00000 -.00003 -.00007 |
|
Ca1 -.25 .25 .25 .94 .00202 .00128 .00190 0 0 0 |
|
Na1 -.25 .25 .25 .06 .00202 .00128 .00190 0 0 0 |
|
Ca2 -.18907 .04441 .37936 .94 .00071 .00093 .00115 .00005 -.00005 .00002 |
|
Na2 -.18907 .04441 .37936 .06 .00071 .00093 .00115 .00005 -.00005 .00002 |
|
Ca3 -.10067 -.17941 .88598 .94 .00091 .00085 .00271 .00011 -.00054 .00031 |
|
Na3 -.10067 -.17941 .88598 .06 .00091 .00085 .00271 .00011 -.00054 .00031 |
|
CaC -.25 -.25 .14123 .524 .00087 .00087 .00383 0 0 0 |
|
FeB -.25 -.25 .04521 .431 .00032 .00032 .00709 0 0 0 |
|
CaB -.25 -.25 .04521 .068 .00032 .00032 .00709 0 0 0 |
|
Al -.11095 .12038 .12775 .743 .00066 .00057 .00076 -.00012 .00015 -.00008 |
|
Fe -.11095 .12038 .12775 .257 .00066 .00057 .00076 -.00012 .00015 -.00008 |
|
AlA 0 0 0 .00019 .00016 .00075 .00010 .00004 .00006 |
|
O1 -.21967 .17240 .08474 .00087 .00081 .00143 -.00002 .00004 .00034 |
|
O2 -.11603 .15938 .27942 .00094 .00090 .00140 -.00021 -.00013 .00012 |
|
O3 -.04876 .22176 .07560 .00102 .00060 .00095 .00014 .00012 .00007 |
|
O4 -.06110 .10669 .47051 .00078 .00076 .00109 .00011 -.00018 .00007 |
|
O5 -.17054 .01480 .17936 .00086 .00111 .00146 .00023 .00023 .00025 |
|
O6 -.11913 -.27181 .05890 .00169 .00090 .00185 .00030 .00024 .00052 |
|
O7 .05680 .17486 .32239 .00087 .00113 .00187 .00012 .00007 -.00016 |
|
O8 -.06083 -.09074 .06683 .00064 .00075 .00175 .00000 .00022 .00013 |
|
O9 -.14482 -.14482 .25 .00121 .00121 .00089 .00022 .00001 -.00001 |
|
O10 -.25 -.25 .86738 .00115 .00115 .00327 0 0 0 |
|
OH -.00463 .06174 .13521 .00085 .00081 .00106 -.00002 -.00007 -.00011 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #3 Wakefield |
|
_database_code_amcsd 0005102 |
|
15.5430 15.5430 11.7905 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00046 .00046 .00141 0 0 0 |
|
Si2 -.18083 .04058 .87117 .00041 .00050 .00124 .00001 -.00003 -.00007 |
|
Si3 -.08275 -.15068 .36481 .00080 .00043 .00129 .00005 .00005 -.00003 |
|
Ca1 -.25 .25 .25 .00081 .00047 .00122 0 0 0 |
|
Ca2 -.18903 .04377 .37959 .00037 .00059 .00103 .00005 -.00005 .00001 |
|
Ca3 -.10024 -.17980 .88584 .00073 .00066 .00278 -.00021 -.00049 .00022 |
|
CaC -.25 -.25 .13959 .00032 .00032 .00273 0 0 0 |
|
FeB -.25 -.25 .04842 .00045 .00045 .00910 0 0 0 |
|
Al -.11252 .12111 .12645 .73 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Mg -.11252 .12111 .12645 .17 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Fe -.11252 .12111 .12645 .06 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Ti -.11252 .12111 .12645 .04 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
AlA 0 0 0 .00048 .00052 .00148 .00003 -.00001 -.00004 |
|
O1 -.22031 .17320 .08583 .00086 .00044 .00131 -.00002 -.00008 -.00012 |
|
O2 -.11715 .15951 .27837 .00061 .00072 .00179 -.00009 -.00027 .00008 |
|
O3 -.04932 .22170 .07689 .00076 .00055 .00144 .00003 .00001 -.00006 |
|
O4 -.06174 .10611 .47074 .00072 .00042 .00156 -.00002 -.00020 .00010 |
|
O5 -.16955 .01587 .17879 .00073 .00100 .00164 -.00029 .00025 .00011 |
|
O6 -.11777 -.27110 .05877 .00172 .00076 .00227 -.00038 .00034 -.00042 |
|
O7 .05603 .17329 .32195 .00051 .00097 .00217 .00012 -.00004 .00015 |
|
O8 -.06090 -.09017 .06540 .00047 .00056 .00213 -.00008 .00048 -.00016 |
|
O9 -.14406 -.14406 .25 .00102 .00102 .00107 -.00017 -.00022 .00021 |
|
O10 -.25 -.25 .86066 .00043 .00043 .01229 0 0 0 |
|
OH -.00441 .06214 .13594 .00053 .00049 .00113 .00007 .00001 .00012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Ercit T S |
|
The Canadian Mineralogist 30 (1992) 1065-1075 |
|
The role of fluorine in vesuvianite: A crystal-structure study |
|
Sample: V12 |
|
_database_code_amcsd 0005282 |
|
15.522 15.522 11.802 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
SiZ1 .75 .25 0 .0060 |
|
SiZ2 -.18089 .04110 .87099 .0062 |
|
SiZ3 -.08314 -.15084 .36482 .0072 |
|
CaX1 .75 .25 .25 .0076 |
|
CaX2 -.18919 .04379 .37990 .0079 |
|
CaX3 -.10132 -.18123 .88698 .0169 |
|
CaX4 .75 .75 .14934 .0099 |
|
AlY1A .75 .75 .0358 .81 .0109 |
|
MgY1A .75 .75 .0358 .08 .0109 |
|
FeY1A .75 .75 .0358 .09 .0109 |
|
TiY1A .75 .75 .0358 .02 .0109 |
|
AlY2 0 0 0 .81 .0072 |
|
MgY2 0 0 0 .08 .0072 |
|
FeY2 0 0 0 .09 .0072 |
|
TiY2 0 0 0 .02 .0072 |
|
AlY3 -.11203 .12089 .12640 .81 .0067 |
|
MgY3 -.11203 .12089 .12640 .08 .0067 |
|
FeY3 -.11203 .12089 .12640 .09 .0067 |
|
TiY3 -.11203 .12089 .12640 .02 .0067 |
|
O1 -.21915 .17269 .08546 .0082 |
|
O2 -.11732 .15964 .27828 .0089 |
|
O3 -.04911 .22149 .07643 .0083 |
|
O4 -.06227 .10658 .47022 .0084 |
|
O5 -.17019 .01500 .17833 .0099 |
|
O6 .88108 -.27075 .06013 .0132 |
|
O7 .05579 .17308 .32192 .0115 |
|
O8 -.06098 -.09101 .06618 .0088 |
|
O9 -.14454 -.14454 .25 .0102 |
|
O10A .75 .75 .8661 .0151 |
|
OH -.00480 .06155 .13637 .0095 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Ercit T S |
|
The Canadian Mineralogist 30 (1992) 1065-1075 |
|
The role of fluorine in vesuvianite: A crystal-structure study |
|
Sample: V27 |
|
_database_code_amcsd 0005283 |
|
15.558 15.558 11.805 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiZ1 .75 .25 0 .0063 .0063 .0058 0 0 0 |
|
SiZ2 -.18083 .04030 .87134 .0056 .0066 .0065 -.0001 -.0002 .0007 |
|
SiZ3 -.08302 -.15077 .36466 .0114 .0051 .0060 .0001 .0001 -.0002 |
|
CaX1 .75 .25 .25 .99 .0143 .0103 .0081 0 0 0 |
|
NaX1 .75 .25 .25 .01 .0143 .0103 .0081 0 0 0 |
|
CaX2 -.18912 .04380 .37967 .99 .0070 .0099 .0077 .0010 -.0007 .0003 |
|
NaX2 -.18912 .04380 .37967 .01 .0070 .0099 .0077 .0010 -.0007 .0003 |
|
CaX3 -.10004 -.17951 .88558 .99 .0113 .0099 .0184 .0026 -.0049 -.0026 |
|
NaX3 -.10004 -.17951 .88558 .01 .0113 .0099 .0184 .0026 -.0049 -.0026 |
|
CaX4 .75 .75 .13981 .99 .0069 .0069 .0256 0 0 0 |
|
NaX4 .75 .75 .13981 .01 .0069 .0069 .0256 0 0 0 |
|
AlY1A .75 .75 .0659 .73 .0066 |
|
MgY1A .75 .75 .0659 .10 .0066 |
|
TiY1A .75 .75 .0659 .08 .0066 |
|
FeY1A .75 .75 .0659 .09 .0066 |
|
AlY1B .75 .75 .0333 .73 .0066 |
|
MgY1B .75 .75 .0333 .10 .0066 |
|
TiY1B .75 .75 .0333 .08 .0066 |
|
FeY1B .75 .75 .0333 .09 .0066 |
|
AlY2 0 0 0 .73 .0061 .0058 .0075 .0006 .0002 .0003 |
|
MgY2 0 0 0 .10 .0061 .0058 .0075 .0006 .0002 .0003 |
|
TiY2 0 0 0 .08 .0061 .0058 .0075 .0006 .0002 .0003 |
|
FeY2 0 0 0 .09 .0061 .0058 .0075 .0006 .0002 .0003 |
|
AlY3 -.11165 .12058 .12695 .73 .0084 .0071 .0069 -.0007 .0013 -.0004 |
|
MgY3 -.11165 .12058 .12695 .10 .0084 .0071 .0069 -.0007 .0013 -.0004 |
|
TiY3 -.11165 .12058 .12695 .08 .0084 .0071 .0069 -.0007 .0013 -.0004 |
|
FeY3 -.11165 .12058 .12695 .09 .0084 .0071 .0069 -.0007 .0013 -.0004 |
|
O1 -.21997 .17262 .08522 .0121 .0070 .0072 .0008 .0001 .0004 |
|
O2 -.11677 .15967 .27911 .0085 .0086 .0097 -.0011 -.0022 .0000 |
|
O3 -.04923 .22180 .07596 .0087 .0070 .0076 -.0005 -.0003 -.0005 |
|
O4 -.06178 .10619 .47002 .0087 .0072 .0080 .0007 -.0009 .0009 |
|
O5 -.17033 .01483 .17876 .0101 .0142 .0081 .0047 .0014 -.0009 |
|
O6 .88181 -.27135 .05954 .0275 .0089 .0100 .0040 .0026 .0027 |
|
O7 .05602 .17430 .32218 .0083 .0109 .0112 .0017 .0006 -.0007 |
|
O8 -.06078 -.09047 .06683 .0071 .0075 .0105 .0007 .0027 .0014 |
|
O9 -.14426 -.14426 .25 .0139 .0139 .0070 -.0024 -.0006 .0006 |
|
O10A .75 .75 .8380 .0127 |
|
O10B .75 .75 .8824 .0127 |
|
OH -.00465 .06220 .13571 .70 .0056 .0090 .0057 -.0007 -.0002 -.0011 |
|
F -.00465 .06220 .13571 .28 .0056 .0090 .0057 -.0007 -.0002 -.0011 |
|
Cl -.00465 .06220 .13571 .02 .0056 .0090 .0057 -.0007 -.0002 -.0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Ercit T S |
|
The Canadian Mineralogist 30 (1992) 1065-1075 |
|
The role of fluorine in vesuvianite: A crystal-structure study |
|
Sample: V4 |
|
_database_code_amcsd 0005284 |
|
15.563 15.563 11.806 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiZ1 .75 .25 0 .0075 .0075 .0061 0 0 0 |
|
SiZ2 -.18110 .04051 .87127 .0063 .0080 .0069 -.0003 -.0002 .0005 |
|
SiZ3 -.08262 -.15057 .36466 .0117 .0058 .0067 .0005 .0002 .0001 |
|
CaX1 .75 .25 .25 .0158 .0086 .0065 0 0 0 |
|
CaX2 -.18893 .04375 .37951 .0075 .0104 .0077 .0007 -.0005 .0004 |
|
CaX3 -.10040 -.17965 .88627 .0117 .0104 .0174 .0022 -.0041 -.0020 |
|
CaX4 .75 .75 .14025 .0104 .0104 .0272 0 0 0 |
|
AlY1A .75 .75 .0708 .75 .0063 |
|
MgY1A .75 .75 .0708 .09 .0063 |
|
FeY1A .75 .75 .0708 .13 .0063 |
|
TiY1A .75 .75 .0708 .02 .0063 |
|
MnY1A .75 .75 .0708 .01 .0063 |
|
AlY1B .75 .75 .0392 .75 .0063 |
|
MgY1B .75 .75 .0392 .09 .0063 |
|
FeY1B .75 .75 .0392 .13 .0063 |
|
TiY1B .75 .75 .0392 .02 .0063 |
|
MnY1B .75 .75 .0392 .01 .0063 |
|
AlY2 0 0 0 .75 .0069 .0062 .0086 .0001 .0006 .0005 |
|
MgY2 0 0 0 .09 .0069 .0062 .0086 .0001 .0006 .0005 |
|
FeY2 0 0 0 .13 .0069 .0062 .0086 .0001 .0006 .0005 |
|
TiY2 0 0 0 .02 .0069 .0062 .0086 .0001 .0006 .0005 |
|
MnY2 0 0 0 .01 .0069 .0062 .0086 .0001 .0006 .0005 |
|
AlY3 -.11277 .12102 .12651 .75 .0084 .0081 .0077 .0000 .0009 -.0009 |
|
MgY3 -.11277 .12102 .12651 .09 .0084 .0081 .0077 .0000 .0009 -.0009 |
|
FeY3 -.11277 .12102 .12651 .13 .0084 .0081 .0077 .0000 .0009 -.0009 |
|
TiY3 -.11277 .12102 .12651 .02 .0084 .0081 .0077 .0000 .0009 -.0009 |
|
MnY3 -.11277 .12102 .12651 .01 .0084 .0081 .0077 .0000 .0009 -.0009 |
|
O1 -.21990 .17274 .08566 .0136 .0085 .0091 .0005 -.0002 .0003 |
|
O2 -.11682 .15984 .27887 .0090 .0105 .0101 -.0006 -.0027 .0010 |
|
O3 -.04919 .22171 .07559 .0104 .0068 .0078 .0000 -.0008 .0000 |
|
O4 -.06179 .10600 .47040 .0096 .0073 .0088 -.0006 -.0010 .0011 |
|
O5 -.16981 .01553 .17865 .0106 .0139 .0139 .0010 -.0007 .0098 |
|
O6 .88244 -.27133 .05923 .0254 .0116 .0125 .0046 .0032 .0032 |
|
O7 .05604 .17422 .32198 .0092 .0126 .0112 .0018 .0015 .0004 |
|
O8 -.06064 -.09015 .06641 .0077 .0092 .0114 .0015 .0028 .0010 |
|
O9 -.14393 -.14393 .25 .0142 .0142 .0070 .0016 -.0004 .0004 |
|
O10A .75 .75 .8507 .0152 |
|
O10B .75 .75 .8812 .0152 |
|
OH -.00418 .06230 .13570 .59 .0070 .0084 .0051 -.0020 -.0006 -.0010 |
|
F -.00418 .06230 .13570 .41 .0070 .0084 .0051 -.0020 -.0006 -.0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Ercit T S |
|
The Canadian Mineralogist 30 (1992) 1065-1075 |
|
The role of fluorine in vesuvianite: A crystal-structure study |
|
Sample: V33 |
|
_database_code_amcsd 0005285 |
|
15.538 15.538 11.786 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiZ1 .75 .25 0 .0068 .0068 .0060 0 0 0 |
|
SiZ2 -.18097 .04035 .87121 .0055 .0060 .0066 .0004 -.0004 .0005 |
|
SiZ3 -.08293 -.15062 .36465 .0099 .0051 .0062 -.0003 .0001 .0001 |
|
CaX1 .75 .25 .25 .0170 .0077 .0065 0 0 0 |
|
CaX2 -.18908 .04425 .37937 .0063 .0090 .0072 .0009 -.0005 .0001 |
|
CaX3 -.10062 -.17962 .88753 .0093 .0084 .0170 .0013 -.0035 -.0020 |
|
CaX4 .75 .75 .14147 .0111 .0111 .0171 0 0 0 |
|
AlY1A .75 .75 .0747 .75 .0052 |
|
MgY1A .75 .75 .0747 .10 .0052 |
|
FeY1A .75 .75 .0747 .11 .0052 |
|
TiY1A .75 .75 .0747 .02 .0052 |
|
MnY1A .75 .75 .0747 .02 .0052 |
|
AlY1B .75 .75 .0436 .75 .0052 |
|
MgY1B .75 .75 .0436 .10 .0052 |
|
FeY1B .75 .75 .0436 .11 .0052 |
|
TiY1B .75 .75 .0436 .02 .0052 |
|
MnY1B .75 .75 .0436 .02 .0052 |
|
AlY2 0 0 0 .75 .0057 .0064 .0090 .0008 -.0001 .0007 |
|
MgY2 0 0 0 .10 .0057 .0064 .0090 .0008 -.0001 .0007 |
|
FeY2 0 0 0 .11 .0057 .0064 .0090 .0008 -.0001 .0007 |
|
TiY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007 |
|
MnY2 0 0 0 .02 .0057 .0064 .0090 .0008 -.0001 .0007 |
|
AlY3 -.11239 .12085 .12675 .75 .0077 .0072 .0076 -.0006 .0008 -.0001 |
|
MgY3 -.11239 .12085 .12675 .10 .0077 .0072 .0076 -.0006 .0008 -.0001 |
|
FeY3 -.11239 .12085 .12675 .11 .0077 .0072 .0076 -.0006 .0008 -.0001 |
|
TiY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001 |
|
MnY3 -.11239 .12085 .12675 .02 .0077 .0072 .0076 -.0006 .0008 -.0001 |
|
O1 -.21981 .17311 .08541 .0129 .0075 .0094 .0008 .0007 .0021 |
|
O2 -.11679 .15997 .27914 .0096 .0088 .0109 -.0018 -.0039 -.0003 |
|
O3 -.04840 .22178 .07583 .0097 .0059 .0068 .0007 .0013 .0000 |
|
O4 -.06142 .10631 .47040 .0075 .0068 .0085 .0003 .0008 .0017 |
|
O5 -.17025 .01516 .17909 .0086 .0123 .0091 .0039 .0019 -.0015 |
|
O6 .88171 -.27182 .05783 .0202 .0103 .0110 .0032 .0030 .0030 |
|
O7 .05618 .17355 .32117 .0070 .0152 .0114 .0019 .0013 .0023 |
|
O8 -.06060 -.09045 .06637 .0067 .0079 .0105 .0001 .0022 .0013 |
|
O9 -.14457 -.14457 .25 .0120 .0120 .0083 -.0038 -.0004 .0004 |
|
O10A .75 .75 .8552 .0152 |
|
O10B .75 .75 .8764 .0152 |
|
OH -.00398 .06138 .13612 .53 .0058 .0085 .0038 -.0013 -.0011 -.0004 |
|
F -.00398 .06138 .13612 .47 .0058 .0085 .0038 -.0013 -.0011 -.0004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S |
|
The Canadian Mineralogist 34 (1996) 1059-1070 |
|
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite |
|
Sample: X-ray data, 298 K |
|
_database_code_amcsd 0005515 |
|
15.736 15.736 11.720 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
SiZ1 .75 .25 0 .0101 |
|
SiZ2 -.17845 .04337 .87235 .0128 |
|
SiZ3 -.08377 -.14983 .36469 .0100 |
|
CaX1 .75 .25 .25 .0119 |
|
CaX2 -.19065 .04532 .37977 .0117 |
|
CaX3 -.10155 -.17959 .89776 .0193 |
|
CaX4 .75 .75 .1440 .5 .0148 |
|
FeY1 .75 .75 .0595 .5 .0181 |
|
AlY2 0 0 0 .0086 |
|
AlY3 -.11154 .12045 .12800 .79 .0093 |
|
FeY3 -.11154 .12045 .12800 .21 .0093 |
|
BT1 .0529 .0529 .25 .43 .0100 |
|
AlT1 .0529 .0529 .25 .18 .0100 |
|
BT2 .25 .25 .25 .0100 |
|
O1 -.2199 .1730 .0849 .0131 |
|
O2 -.1211 .1608 .2833 .0153 |
|
O3 -.0418 .2251 .0775 .0153 |
|
O4 -.0617 .1045 .4711 .0133 |
|
O5 -.1716 .0112 .1796 .0138 |
|
O6 -.1210 -.2770 .0537 .0170 |
|
O7a .0561 .1746 .3201 .47 .0170 |
|
O7b .0438 .1472 .3072 .53 .0170 |
|
O8 -.0606 -.0918 .0674 .0111 |
|
O9 -.1460 -.1460 .25 .0138 |
|
O10 .75 .75 .8647 .60 .0580 |
|
O11 -.0014 .0580 .1451 .0193 |
|
O12 .1780 .2735 .2040 .20 .0120 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S |
|
The Canadian Mineralogist 34 (1996) 1059-1070 |
|
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite |
|
Sample: neutron data, 15 K |
|
_database_code_amcsd 0005516 |
|
15.725 15.725 11.716 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
SiZ1 .75 .25 0 .0051 |
|
SiZ2 -.17861 .04330 .87219 .0086 |
|
SiZ3 -.08392 -.15005 .36464 .0049 |
|
CaX1 .75 .25 .25 .0085 |
|
CaX2 -.19057 .04537 .38016 .0090 |
|
CaX3 -.10175 -.17934 .89736 .0201 |
|
CaX4 .75 .75 .1427 .5 .0170 |
|
FeY1 .75 .75 .0588 .5 .0168 |
|
AlY2 0 0 0 .0003 |
|
AlY3 -.11174 .12042 .12844 .79 .0035 |
|
FeY3 -.11174 .12042 .12844 .21 .0035 |
|
BT1 .05207 .05207 .25 .43 .0330 |
|
AlT1 .05207 .05207 .25 .18 .0330 |
|
BT2 .25 .25 .25 .0170 |
|
H1 .4603 .4873 .3032 .0650 |
|
O1 -.22023 .17287 .08453 .0087 |
|
O2 -.12103 .16090 .28337 .0118 |
|
O3 -.04198 .22508 .07781 .0115 |
|
O4 -.06153 .10423 .47154 .0086 |
|
O5 -.17154 .01172 .18009 .0091 |
|
O6 -.12085 -.27678 .05290 .0113 |
|
O7a .05546 .17608 .31925 .43 .0071 |
|
O7b .04553 .14752 .30690 .57 .0132 |
|
O8 -.06027 -.09210 .06682 .0077 |
|
O9 -.14627 -.14627 .25 .0087 |
|
O10 .75 .75 .86801 .55 .0220 |
|
O11 -.00124 .05765 .14630 .0213 |
|
O12 .17532 .22656 .29539 .22 .0590 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Pavese A, Prencipe M, Tribaudino M |
|
The Canadian Mineralogist 36 (1998) 1029-1037 |
|
X-ray and neutron single-crystal study of P4/n vesuvianite |
|
Sample: neutron |
|
_database_code_amcsd 0005551 |
|
15.532 15.532 11.821 90 90 90 *P4/n |
|
-.25 .25 0 |
|
atom x y z occ Uiso |
|
Si1a .25 .75 0 .0066 |
|
Si1b .75 .25 .5 .0087 |
|
Si2a .6801 .4604 .1295 .0055 |
|
Si2b .4590 .6803 .3710 .0039 |
|
Si3a .3492 .4164 .1358 .0076 |
|
Si3b .4163 .3495 .3639 .0081 |
|
Ca1 .75 .25 .2520 .012 |
|
Ca2a .5434 .3106 .1205 .0057 |
|
Ca2b .3108 .5437 .3807 .0086 |
|
Ca3a .6018 .6816 .1129 .019 |
|
Ca3b .6819 .6013 .3872 .0178 |
|
Ca4a .25 .25 .3523 .72 .0170 |
|
Ca4b .25 .25 .15040 .28 .0170 |
|
AlM1a .5 .5 0 .0127 |
|
AlM1b .5 .5 .5 .0127 |
|
AlM2a .3888 .6210 .1258 .75 .0068 |
|
MgM2a .3888 .6210 .1258 .23 .0068 |
|
FeM2a .3888 .6210 .1258 .02 .0068 |
|
AlM2b .6208 .3872 .3743 .73 .0068 |
|
MgM2b .6208 .3872 .3743 .25 .0068 |
|
FeM2b .6208 .3872 .3743 .02 .0068 |
|
FeM3a .25 .25 .0329 .70 .0159 |
|
FeM3b .25 .25 .4691 .30 .0159 |
|
H10a .75 .75 .2133 .21 |
|
H10b .75 .75 .4448 .21 |
|
H10c .75 .75 .2841 .21 |
|
H11a .4961 .5603 .2179 .26 |
|
H11b .5606 .4972 .2825 .26 |
|
O1a .2791 .6727 .0845 .0083 |
|
O1b .6728 .2800 .4146 .0049 |
|
O2a .6594 .3824 .2215 .0067 |
|
O2b .3828 .6604 .2776 .0088 |
|
O3a .4517 .7221 .0763 .0076 |
|
O3b .7225 .4523 .4243 .0064 |
|
O4a .6065 .4382 .0311 .0075 |
|
O4b .4374 .6066 .4710 .0061 |
|
O5a .3294 .5143 .1785 .0095 |
|
O5b .5146 .3297 .3222 .0079 |
|
O6a .2712 .3796 .0597 .0124 |
|
O6b .3802 .2714 .4405 .0108 |
|
O7a .6726 .5555 .1780 .0075 |
|
O7b .5550 .6734 .3202 .0097 |
|
O8a .4386 .4092 .0657 .0065 |
|
O8b .4092 .4394 .4328 .0079 |
|
O9 .3550 .3553 .2485 .0069 |
|
Oh10a .75 .75 .1330 .011 |
|
Oh10b .75 .75 .3645 .011 |
|
Oh11a .4961 .5603 .1375 .0077 |
|
Oh11b .5606 .4972 .3628 .0091 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Pavese A, Prencipe M, Tribaudino M |
|
The Canadian Mineralogist 36 (1998) 1029-1037 |
|
X-ray and neutron single-crystal study of P4/n vesuvianite |
|
Sample: X-ray |
|
_database_code_amcsd 0005552 |
|
15.532 15.532 11.821 90 90 90 *P4/n |
|
-.25 .25 0 |
|
atom x y z occ Uiso |
|
Si1a .25 .75 0 .0056 |
|
Si1b .75 .25 .5 .0042 |
|
Si2a .6814 .4602 .1303 .0058 |
|
Si2b .4584 .6796 .3728 .0047 |
|
Si3a .3488 .4129 .1342 .0065 |
|
Si3b .4196 .3496 .3633 .0056 |
|
Ca1 .75 .25 .2498 .0077 |
|
Ca2a .5453 .3117 .1195 .0069 |
|
Ca2b .3100 .5429 .3789 .0075 |
|
Ca3a .5992 .6784 .1212 .0111 |
|
Ca3b .6853 .6041 .3959 .0127 |
|
Ca4a .25 .25 .3504 .85 .0080 |
|
Ca4b .25 .25 .153 .15 .0080 |
|
AlM1a .5 .5 0 .0056 |
|
AlM1b .5 .5 .5 .0056 |
|
AlM2a .3865 .6199 .1258 .75 .0029 |
|
MgM2a .3865 .6199 .1258 .23 .0029 |
|
FeM2a .3865 .6199 .1258 .02 .0029 |
|
AlM2b .6228 .3893 .3730 .73 .0029 |
|
MgM2b .6228 .3893 .3730 .25 .0029 |
|
FeM2b .6228 .3893 .3730 .02 .0029 |
|
FeM3a .25 .25 .0315 .85 .0117 |
|
FeM3b .25 .25 .463 .15 .0117 |
|
O1a .2785 .6725 .0856 .008 |
|
O1b .6733 .2814 .4152 .006 |
|
O2a .6619 .3840 .2231 .0053 |
|
O2b .3819 .6576 .2822 .009 |
|
O3a .4523 .7222 .0759 .008 |
|
O3b .7224 .4514 .4251 .007 |
|
O4a .6063 .4391 .0332 .008 |
|
O4b .4374 .6054 .4724 .0074 |
|
O5a .3273 .5105 .1775 .0089 |
|
O5b .5179 .3315 .3196 .0075 |
|
O6a .2719 .3753 .0573 .010 |
|
O6b .3847 .2715 .4379 .011 |
|
O7a .6755 .5562 .1825 .010 |
|
O7b .5560 .6702 .3261 .0073 |
|
O8a .4398 .4079 .0650 .008 |
|
O8b .4092 .4391 .4314 .009 |
|
O9 .3582 .3515 .2494 .0075 |
|
OH10a .75 .75 .1275 .008 |
|
OH10b .75 .75 .3569 .012 |
|
OH11a .4953 .5600 .1367 .0085 |
|
OH11b .5629 .4962 .3649 .0094 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J |
|
The Canadian Mineralogist 37 (1999) 763-768 |
|
Hydrogen-atom positions in P4/nnc vesuvianite |
|
_database_code_amcsd 0005604 |
|
15.533 15.533 11.785 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 |
|
CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 |
|
CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 |
|
CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 |
|
MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 |
|
FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 |
|
AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 |
|
MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 |
|
SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 |
|
SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 |
|
O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 |
|
O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 |
|
O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 |
|
O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 |
|
O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 |
|
O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 |
|
O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 |
|
O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 |
|
O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 |
|
O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 |
|
O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 |
|
H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M |
|
The Canadian Mineralogist 41 (2003) 843-856 |
|
Morphology, composition and structure of low-temperature P4/nnc high-fluorine |
|
vesuvianite whiskers from Polar Yakutia, Russia |
|
Sample: VES1 |
|
Locality: Dokichan River, Tas-Khayakhtakh Mountains, Russia |
|
_database_code_amcsd 0005861 |
|
15.536 15.536 11.781 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 3/4 1/4 3/4 .73 .0127 .0094 .0055 0 0 0 |
|
CaX2 .68911 .04353 .87969 .643 .0073 .0102 .0069 -.0011 .0008 .0003 |
|
CaX3 .40087 .17881 .61380 1.002 .0117 .0111 .0153 -.0033 .0046 -.0028 |
|
CaX4 3/4 -1/4 .8612 .46 1.02 .0094 .0094 .020 0 0 0 |
|
NaX4 3/4 -1/4 .8612 .04 1.02 .0094 .0094 .020 0 0 0 |
|
FeY1 3/4 -1/4 .9410 .5 1.88 .0089 .0089 .054 0 0 0 |
|
AlY2 1/2 0 1/2 .55 .0066 .0060 .0082 -.0007 -.0006 .0008 |
|
AlY3 .61247 .37918 .87343 .750 .54 .0075 .0071 .0059 -.0003 .0007 .0000 |
|
FeY3 .61247 .37918 .87343 .041 .54 .0075 .0071 .0059 -.0003 .0007 .0000 |
|
MgY3 .61247 .37918 .87343 .155 .54 .0075 .0071 .0059 -.0003 .0007 .0000 |
|
TiY3 .61247 .37918 .87343 .054 .54 .0075 .0071 .0059 -.0003 .0007 .0000 |
|
SiZ1 3/4 1/4 0 .955 .36 .0054 .0054 .0029 0 0 0 |
|
SiZ2 .54086 .18095 .87130 .50 .0072 .0063 .0056 .0000 .0005 .0002 |
|
SiZ3 .65062 -.08243 .63537 .59 .0059 .0104 .0059 -.0005 -.0001 -.0005 |
|
O1 .7196 .3275 .9143 .67 .0113 .0073 .0070 -.0001 .0002 -.0002 |
|
O2 .6171 .1597 .7791 .72 .0090 .0091 .0092 -.0002 .0018 .0010 |
|
O3 .5495 .2785 .9240 .61 .0086 .0077 .0069 .0001 -.0001 .0003 |
|
O4 .5623 .1066 .9703 .65 .0096 .0071 .0080 -.0002 .0016 .0008 |
|
O5 .6700 .0157 .6787 .79 .0087 .0126 .0088 -.0030 -.0008 -.0009 |
|
O6 .7289 -.1167 .5593 1.15 .0114 .023 .0099 .0034 .0025 .0021 |
|
O7 .4440 .1743 .8225 .84 .0088 .0120 .0111 -.0010 -.0012 .0010 |
|
O8 .5906 -.0609 .9337 .71 .0093 .0086 .0091 -.0002 .0017 -.0019 |
|
O9 .6436 -.1436 3/4 .90 .0136 .0136 .007 .002 .0005 .0005 |
|
O10A 3/4 -1/4 .111 .5 2.7 .025 .025 .054 0 0 0 |
|
Cl10B 3/4 -1/4 .1633 .216 2.9 .010 .010 .091 0 0 0 |
|
F10B 3/4 -1/4 .1633 .284 2.9 .010 .010 .091 0 0 0 |
|
F11 .4374 -.0051 .8643 .289 .81 .0120 .0100 .0089 .0000 .0005 .0016 |
|
O11 .4374 -.0051 .8643 .711 .81 .0120 .0100 .0089 .0000 .0005 .0016 |
|
H11 .457 .013 .809 .711 3.95 |
|
AlT1 .440 .060 3/4 .016 .79 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M |
|
The Canadian Mineralogist 41 (2003) 843-856 |
|
Morphology, composition and structure of low-temperature P4/nnc high-fluorine |
|
vesuvianite whiskers from Polar Yakutia, Russia |
|
Sample: VES2 |
|
Locality: Dokichan River, Tas-Khayakhtakh Mountains, Russia |
|
_database_code_amcsd 0005862 |
|
15.529 15.529 11.772 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 3/4 1/4 3/4 .76 .0137 .0084 .0067 0 0 0 |
|
CaX2 .68884 .04336 .87960 .66 .0071 .0102 .0078 -.0008 .0003 .0000 |
|
CaX3 .40146 .17832 .61405 1.00 .0113 .0111 .0157 -.0040 .0053 -.0030 |
|
CaX'4 3/4 -1/4 .8627 .46 1.37 .011 .011 .031 0 0 0 |
|
NaX'4 3/4 -1/4 .8627 .04 1.37 .011 .011 .031 0 0 0 |
|
FeY'1 3/4 -1/4 .9377 .5 1.95 .011 .011 .052 0 0 0 |
|
AlY2 1/2 0 1/2 .60 .0066 .0066 .0094 -.0018 .0008 .0009 |
|
AlY3 .61260 .37902 .8736 .800 .50 .0061 .0071 .0060 -.0006 .0011 .0002 |
|
FeY3 .61260 .37902 .8736 .030 .50 .0061 .0071 .0060 -.0006 .0011 .0002 |
|
MgY3 .61260 .37902 .8736 .129 .50 .0061 .0071 .0060 -.0006 .0011 .0002 |
|
TiY3 .61260 .37902 .8736 .041 .50 .0061 .0071 .0060 -.0006 .0011 .0002 |
|
SiZ1 3/4 1/4 0 .948 .25 .0037 .0037 .002 0 0 0 |
|
SiZ2 .54095 .18100 .8712 .52 .0061 .0059 .0076 .0005 .0003 .0005 |
|
SiZ3 .65064 -.08227 .63500 .60 .0062 .0098 .0069 -.0002 .0005 .0005 |
|
O1 .7197 .3275 .9147 .69 .011 .006 .009 .000 -.001 .000 |
|
O2 .6169 .1597 .7783 .73 .011 .008 .009 .001 .000 .002 |
|
O3 .5497 .2786 .9237 .64 .008 .008 .008 .001 .002 .001 |
|
O4 .5622 .1066 .9699 .65 .009 .008 .008 .000 .001 .002 |
|
O5 .6702 .0156 .6783 .84 .011 .012 .009 -.003 -.001 .000 |
|
O6 .7289 -.1172 .5599 1.26 .012 .024 .012 .000 .002 .003 |
|
O7 .4443 .1745 .8226 .77 .008 .011 .010 .001 .000 -.001 |
|
O8 .5903 -.0607 .9345 .66 .008 .008 .008 .001 -.001 -.001 |
|
O9 .6431 -.1431 3/4 .97 .014 .014 .008 -.001 -.002 -.002 |
|
O10A 3/4 -1/4 .103 .5 2.0 .018 .018 .04 0 0 0 |
|
Cl10B 3/4 -1/4 .165 .23 1.8 .004 .004 .059 0 0 0 |
|
F10B 3/4 -1/4 .165 .274 1.8 .004 .004 .059 0 0 0 |
|
F11 .4377 -.0053 .8640 .35 .81 .011 .012 .007 .000 .000 .001 |
|
O11 .4377 -.0053 .8640 .65 .81 .011 .012 .007 .000 .000 .001 |
|
H11 .437 .022 .798 .65 3.95 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M |
|
The Canadian Mineralogist 41 (2003) 843-856 |
|
Morphology, composition and structure of low-temperature P4/nnc high-fluorine |
|
vesuvianite whiskers from Polar Yakutia, Russia |
|
Sample: VES4 |
|
Locality: Dokichan River, Tas-Khayakhtakh Mountains, Russia |
|
_database_code_amcsd 0005863 |
|
15.513 15.513 11.778 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 3/4 1/4 3/4 .70 .0109 .0090 .0069 0 0 0 |
|
CaX2 .68867 .04317 .87948 .64 .0072 .0102 .0071 -.0002 .0005 .0006 |
|
CaX3 .40109 .17846 .61392 .93 .0118 .0097 .0139 -.0043 .0045 -.0022 |
|
CaX'4 3/4 -1/4 .8645 .46 1.55 .007 .007 .044 0 0 0 |
|
NaX'4 3/4 -1/4 .8645 .04 1.55 .007 .007 .044 0 0 0 |
|
FeY'1 3/4 -1/4 .9378 .5 1.60 .007 .007 .047 0 0 0 |
|
AlY2 1/2 0 1/2 .0058 .0056 .0083 -.0018 -.0011 .0017 |
|
AlY3 .61268 .37910 .8736 .857 .52 .0066 .0056 .0043 .0001 .0009 -.0011 |
|
FeY3 .61268 .37910 .8736 .013 .52 .0066 .0056 .0043 .0001 .0009 -.0011 |
|
MgY3 .61268 .37910 .8736 .108 .52 .0066 .0056 .0043 .0001 .0009 -.0011 |
|
TiY3 .61268 .37910 .8736 .023 .52 .0066 .0056 .0043 .0001 .0009 -.0011 |
|
SiZ1 3/4 1/4 0 .959 .27 .0043 .0043 .002 0 0 0 |
|
SiZ2 .54102 .18107 .8712 .47 .0063 .0060 .0056 .0000 .0009 .0002 |
|
SiZ3 .65053 -.08210 .6346 .58 .0061 .0096 .0061 .0002 -.0005 .0006 |
|
O1 .7196 .3275 .9147 .58 .010 .006 .006 .001 .000 .000 |
|
O2 .6173 .1593 .7788 .66 .009 .009 .007 -.001 .002 .001 |
|
O3 .5497 .2789 .9234 .57 .009 .008 .005 .000 -.001 .000 |
|
O4 .5626 .1065 .9698 .52 .010 .005 .005 .000 .002 .001 |
|
O5 .6699 .0159 .6773 .79 .010 .013 .008 -.004 -.002 -.001 |
|
O6 .7293 -.1171 .5594 1.12 .010 .023 .009 .003 .003 .001 |
|
O7 .4441 .1746 .8226 .74 .009 .009 .009 -.001 .000 -.003 |
|
O8 .5907 -.0609 .9346 .58 .006 .009 .007 .003 .000 -.001 |
|
O9 .6425 -.1425 3/4 .99 .016 .016 .005 .000 .000 .000 |
|
O10A 3/4 -1/4 .111 .5 .6 .003 .003 .016 0 0 0 |
|
Cl10B 3/4 -1/4 .1658 .2 1.5 |
|
F10B 3/4 -1/4 .1658 .25 1.5 |
|
F11 .4378 -.0056 .8637 .35 .78 |
|
O11 .4378 -.0056 .8637 .65 .78 .011 .010 .008 .001 .000 .000 |
|
H11 .433 .019 .797 .65 3.95 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Galuskin E V, Galuskina I O, Stadnicka K, Armbruster T, Kozanecki M |
|
The Canadian Mineralogist 45 (2007) 239-248 |
|
The crystal structure of Si-deficient, OH-substituted, boron-bearing |
|
vesuvianite from the Wiluy River, Sakha-Yakutia, Russia |
|
Locality: Wiluy River, Sakha-Yakutia, Russia |
|
_database_code_amcsd 0006135 |
|
15.678 15.678 11.828 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 .75 .25 .75 .01807 .02298 .01571 .01553 0 0 0 |
|
CaX2 .68891 .04439 .87814 .01699 .01541 .01942 .01615 -.00147 .00182 .00096 |
|
CaX3 .40049 .18009 .60724 .02965 .02418 .02343 .04135 -.00186 .01190 -.00296 |
|
CaX'4 .75 -.25 .85351 .5 .01690 .0144 .0144 .0219 0 0 0 |
|
AlY'1 .75 -.25 .95483 .157 .0317 .0216 .0216 .0519 0 0 0 |
|
MgY'1 .75 -.25 .95483 .079 .0317 .0216 .0216 .0519 0 0 0 |
|
FeY'1 .75 -.25 .95483 .211 .0317 .0216 .0216 .0519 0 0 0 |
|
MnY'1 .75 -.25 .95483 .053 .0317 .0216 .0216 .0519 0 0 0 |
|
AlY2 .5 0 .5 .667 .01617 .01591 .01484 .01776 -.00044 -.00177 .00030 |
|
MgY2 .5 0 .5 .333 .01617 .01591 .01484 .01776 -.00044 -.00177 .00030 |
|
AlY3 .61234 .38005 .87360 .667 .01545 .01528 .01629 .01478 .00059 .00204 -.00107 |
|
MgY3 .61234 .38005 .87360 .333 .01545 .01528 .01629 .01478 .00059 .00204 -.00107 |
|
BT1 .4436 .0564 .75 .067 .05 |
|
BT2 .25 .25 .75 .216 .05 |
|
SiZ1 .75 .25 1 .748 .01093 .0108 .0108 .0111 0 0 0 |
|
SiZ2 .54229 .18060 .87209 .842 .01283 .01434 .01176 .01238 .00063 .00153 .00121 |
|
SiZ3 .65065 -.08408 .63561 .01705 .01509 .01972 .01632 -.00160 -.00068 .00177 |
|
O1 .72007 .32942 .91234 .748 .02004 .0190 .0208 .0204 -.0009 .0017 -.0045 |
|
OH1 .72007 .32942 .91234 .252 .02004 .0190 .0208 .0204 -.0009 .0017 -.0045 |
|
O2 .61819 .15945 .77901 .842 .01998 .0195 .0192 .0212 -.0007 .0003 .0016 |
|
OH2 .61819 .15945 .77901 .158 .01998 .0195 .0192 .0212 -.0007 .0003 .0016 |
|
O3 .54820 .27829 .92458 .842 .02002 .0223 .0212 .0166 .0023 .0002 .0019 |
|
OH3 .54820 .27829 .92458 .158 .02002 .0223 .0212 .0166 .0023 .0002 .0019 |
|
O4 .56310 .10551 .97153 .842 .01973 .0200 .0191 .0200 -.0016 .0026 -.0020 |
|
OH4 .56310 .10551 .97153 .158 .01973 .0200 .0191 .0200 -.0016 .0026 -.0020 |
|
O5 .67020 .01257 .67890 .01902 .0178 .0233 .0159 -.0044 -.0003 .0004 |
|
O6 .72558 -.12034 .55705 .02455 .0210 .0319 .0208 .0019 .0029 .0061 |
|
O7 .44543 .17227 .82196 .842 .03679 .0305 .0432 .0366 -.0053 .0001 .0032 |
|
OH7 .44543 .17227 .82196 .158 .03679 .0305 .0432 .0366 -.0053 .0001 .0032 |
|
O8 .59180 -.06063 .93132 .01796 .0180 .0180 .0179 -.0015 .0023 -.0006 |
|
O9 .64567 -.14567 .75 .02038 .0220 .0220 .0172 -.0007 .0007 .0007 |
|
O10 .25 .25 .64874 .91 .0672 .0508 .0508 .1001 0 0 0 |
|
Cl10 .25 .25 .64874 .09 .0672 .0508 .0508 .1001 0 0 0 |
|
O11 .43760 -.00323 .86201 .02173 .0221 .0226 .0205 .0009 .0008 .0031 |
|
H .4702 .0064 .8098 .7 .05 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 