American Mineralogist Crystal Structure Database

30 matching records for this search.

Vesuvianite
Download hom/vesuvianite.pdf
Fitzgerald S, Rheingold A L, Leavens P B
Download am/vol71/AM71_1011.pdf
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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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Fitzgerald S, Rheingold A L, Leavens P B
Download am/vol71/AM71_1483.pdf
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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View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Fitzgerald S, Leavens P B, Rheingold A L, Nelen J A
Download am/vol72/AM72_625.pdf
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
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Ohkawa M, Yoshiasa A, Takeno S
Download am/vol77/AM77_945.pdf
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)
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View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Ohkawa M, Yoshiasa A, Takeno S
Download am/vol77/AM77_945.pdf
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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Ohkawa M, Yoshiasa A, Takeno S
Download am/vol77/AM77_945.pdf
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
Download hom/vesuvianite.pdf
Ohkawa M, Yoshiasa A, Takeno S
Download am/vol77/AM77_945.pdf
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)
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View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Armbruster T, Gnos E
Download am/vol85/AM85_563.pdf
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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Vesuvianite
Download hom/vesuvianite.pdf
Armbruster T, Gnos E
Download am/vol85/AM85_563.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Armbruster T, Gnos E
Download am/vol85/AM85_570.pdf
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
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Vesuvianite
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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
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Vesuvianite
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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
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Vesuvianite
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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
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Vesuvianite
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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
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Vesuvianite
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Rucklidge J C, Kocman V, Whitlow S H, Gabe E J
Download cm/vol13/CM13_15.pdf
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
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Vesuvianite
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Rucklidge J C, Kocman V, Whitlow S H, Gabe E J
Download cm/vol13/CM13_15.pdf
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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Vesuvianite
Download hom/vesuvianite.pdf
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J
Download cm/vol13/CM13_15.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Ercit T S
Download cm/vol30/CM30_1065.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
Download cm/vol34/CM34_1059.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
Download cm/vol34/CM34_1059.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Pavese A, Prencipe M, Tribaudino M
Download cm/vol36/CM36_1029.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Pavese A, Prencipe M, Tribaudino M
Download cm/vol36/CM36_1029.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J
Download cm/vol37/CM37_763.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M
Download cm/vol41/CM41_843.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M
Download cm/vol41/CM41_843.pdf
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
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Vesuvianite
Download hom/vesuvianite.pdf
Galuskin E V, Armbruster T, Malsy A, Galuskina I O, Sitarz M
Download cm/vol41/CM41_843.pdf
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)
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Vesuvianite
Download hom/vesuvianite.pdf
Galuskin E V, Galuskina I O, Stadnicka K, Armbruster T, Kozanecki M
Download cm/vol45/CM45_239.pdf
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
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Total number of retrieved datasets: 30
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