American Mineralogist Crystal Structure Database

54 matching records for this search.

Fetiasite
Download hom/fetiasite.pdf
Graeser S, Schwander H, Demartin F, Gramaccioli C M, Pilati T, Reusser E
Download am/vol79/AM79_996.pdf
American Mineralogist 79 (1994) 996-1002
Fetiasite (Fe2+,Fe3+,Ti)3O2[As2O5], a new arsenite mineral: Its description
and structure determination
Note: Sample B
Locality: Lengenbach quarry, Binnatal, Switzerland
_database_code_amcsd 0001675
10.616 3.242 8.932 90 108.89 90 P2_1/m
atom      x   y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .41010 .25 .66453      .0094  .0109  .0101      0 .00359      0
As2  .24954 .25 .24816      .0101  .0106  .0114      0 .00416      0
Fe1  .04912 .25 .86648      .0115  .0101  .0131      0  .0045      0
Fe2  .64280 .25 .02237      .0080  .0087  .0107      0  .0031      0
Fe   .88267 .25 .39356 .38  .0191  .0144  .0121      0  .0022      0
Ti   .88267 .25 .39356 .58  .0191  .0144  .0121      0  .0022      0
O1    .0816 .25  .1159      .0100   .022   .020      0  .0027      0
O2    .3287 .25  .1036       .021   .021  .0194      0  .0135      0
O3    .8324 .25  .1586      .0081   .020  .0094      0  .0010      0
O4    .9928 .25  .6192      .0100   .043  .0100      0  .0021      0
O5    .4335 .25  .8722      .0082   .027  .0103      0  .0025      0
O6    .2347 .25  .5990       .010   .077   .015      0  .0034      0
O7    .7275 .25  .6763  .5   .021   .015   .014      0   .005      0
O8    .5518 .25  .3834  .5   .028   .024   .026      0   .014      0
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Fetiasite
Download hom/fetiasite.pdf
Graeser S, Schwander H, Demartin F, Gramaccioli C M, Pilati T, Reusser E
Download am/vol79/AM79_996.pdf
American Mineralogist 79 (1994) 996-1002
Fetiasite (Fe2+,Fe3+,Ti)3O2[As2O5], a new arsenite mineral: Its description
and structure determination
Note: Sample A
Locality: Cervandone
_database_code_amcsd 0001676
10.614 3.252 8.945 90 108.95 90 P2_1/m
atom      x   y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1  .40970 .25 .66474      .0088  .0095  .0088      0  .0027      0
As2  .24978 .25 .24797      .0093  .0100  .0104      0  .0032      0
Fe1  .04922 .25 .86648      .0113  .0102  .0123      0  .0039      0
Fe2  .64241 .25 .02199      .0072  .0084  .0096      0  .0021      0
Fe   .88301 .25 .39371 .38  .0174  .0159  .0116      0  .0016      0
Ti   .88301 .25 .39371 .54  .0174  .0159  .0116      0  .0016      0
O1    .0815 .25  .1156       .008   .024   .018      0   .000      0
O2    .3292 .25  .1035       .020   .023   .017      0   .010      0
O3    .8322 .25  .1581       .009   .022   .009      0  .0000      0
O4    .9930 .25  .6193       .010   .047   .009      0  .0016      0
O5    .4332 .25  .8726       .012   .027   .009      0  .0031      0
O6    .2348 .25  .5993       .013   .091   .014      0   .002      0
O7    .7279 .25  .6769  .5   .023   .012   .017      0   .005      0
O8    .5520 .25  .3827  .5   .033   .026   .020      0   .008      0
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Demicheleite-(Br)
 
Demartin F, Gramaccioli C M, Campostrini I, Orlandi P
Download am/vol93/AM93_1603.pdf
American Mineralogist 93 (2008) 1603-1607
Demicheleite, BiSBr, a new mineral from La Fossa crater, Vulcano,
Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0004679
8.0424 9.8511 4.0328 90 90 90 Pnam
atom      x      y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi   .13741 .13177 1/4 .99 .0189  .0191  .0188  .0189 -.0030      0      0
S     .8303  .0516 1/4 .97 .0157  .0139  .0170  .0163  .0015      0      0
Br    .5133  .8222 1/4 .67 .0224  .0219  .0241  .0211 -.0026      0      0
Cl    .5133  .8222 1/4 .35 .0224  .0219  .0241  .0211 -.0026      0      0
I     .5133  .8222 1/4 .02 .0224  .0219  .0241  .0211 -.0026      0      0
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Demicheleite-(Cl)
 
Demartin F, Gramaccioli C M, Campostrini I
Download am/vol94/AM94_1045.pdf
American Mineralogist 94 (2009) 1045-1048
Demicheleite-(Cl), BiS,Cl, a new mineral from La Fossa crater, Vulcano,
Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0004960
7.802 9.930 3.9905 90 90 90 Pnam
atom      x      y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi   .13874 .13250 .25     .0187  .0202  .0196  .0162 -.0026      0      0
Cl    .5176  .8115 .25 .90 .0247  .0247  .0276  .0218 -.0038      0      0
Br    .5176  .8115 .25 .10 .0247  .0247  .0276  .0218 -.0038      0      0
S     .8226  .0495 .25     .0143  .0162  .0134  .0132  .0014      0      0
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Gelosaite
 
Orlandi P, Demartin F, Pasero M, Leverett P, Williams P A, Hibbs D E
 
American Mineralogist 96 (2011) 268-273
Gelosaite, BiMo6+(2-5x)Mo5+6xO7(OH)*H2O (0<=x<=0.4), a new mineral from
Su Senargiu (CA), Sardinia, Italy, and a second occurrence from Kingsgate,
New England, Australia
Locality: Su Senargiu, Sardinia, Italy
_database_code_amcsd 0018668
5.8505 9.0421 13.9173 90 100.42 90 P2_1/n
atom        x       y       z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi    .403568 .416894 .106492      .01002 .01043 .00849 .00829 .00045 .00220 .00109
Mo1    .86623  .10399 .157185      .00901 .01168 .00809 .00835 .00116 .00261 .00165
Mo2    .63232  .22137 .340837      .00927  .0218  .0222  .0162  .0025  .0048  .0017
Mo3     .6321  -.0443   .3396 .028  .0124  .0210  .0161  .0103  .0042  .0019 -.0006
Mo4    1.0937   .2597   .3943 .074  .0204  .0150  .0170  .0236 -.0025  .0049  .0074
Ow      .9606   .4172  .34252       .0199  .0177  .0110  .0109  .0055  .0049  .0023
O2      .7548  .09301  .03404       .0159  .0289  .0140  .0109  .0106  .0042  .0045
O3      .3999  .10589  .33664       .0184  .0139  .0127  .0129 -.0079  .0063 -.0060
O4      .6397  .24002  .19069       .0129  .0121  .0092  .0137  .0008  .0020 -.0008
O5      .7450   .2435  .46385       .0179  .0145  .0112  .0084  .0047  .0019  .0044
Oh      .8231 -.08846  .48180       .0127  .0202  .0199  .0201 -.0070  .0026  .0018
O7     1.0121 -.08756  .18310       .0117
O8      .8649  .08618  .31149       .0114
O9     1.1009  .21738  .16456       .0202
H(1w)   1.028    .426    .303        .048
H(2w)   1.041    .428    .393        .034
H3      .7578  -.1696   .4894        .050
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Argesite
 
Demartin F, Campostrini I, Castellano C, Gramaccioli C M
 
American Mineralogist 97 (2012) 1446-1451
Argesite, (NH4)7Bi3Cl16, a new mineral from La Fossa Crater, Vulcano,
Aeolian Islands, Italy: A first example of the [Bi2Cl10]4- anion
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0019257
13.093 13.093 102.682 90 90 120 R-3c
atom      x      y        z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .66697 .66628  .061525      .03218 .01539 .04562 .02683 .00872 -.0005 -.0010
Bi2     1/3    2/3  .001711      .02618 .03031 .03031 .01793 .01515      0      0
Bi3     1/3    2/3      1/6      .03851 .01684 .01684  .0818 .00842      0      0
Cl1  .42424 .53716  .061762       .0338  .0268  .0458  .0356  .0233  .0014  .0010
Cl2  .90924 .77942  .061746       .0333  .0270  .0286  .0325  .0051  .0014 -.0019
Cl3  .66682 .50816  .044966       .0392  .0154  .0379  .0571  .0079  .0004 -.0304
Cl4  .66707 .79390  .042206 .778  .0623  .0869  .0590  .0483  .0421  .0003  .0141
Br4  .66707 .79390  .042206 .222  .0623  .0869  .0590  .0483  .0421  .0003  .0141
Cl5     2/3 .51733     1/12       .0310  .0219  .0304  .0378  .0111 -.0009 -.0004
Cl6     2/3 .81028     1/12 .686  .0573  .0930  .0482  .0456  .0465 -.0031 -.0015
Br6     2/3 .81028     1/12 .314  .0573  .0930  .0482  .0456  .0465 -.0031 -.0015
Cl7  .37243 .51729  .015372 .667  .0865  .0721  .0598  .1442  .0456  .0129  .0151
Br7  .37243 .51729  .015372 .333  .0865  .0721  .0598  .1442  .0456  .0129  .0151
Cl8  .34075 .83637 -.015537       .0458  .0466  .0532  .0509  .0351 -.0084 -.0028
Cl9  .19199 .47653   .18176       .0843  .0406  .0367  .1736  .0177  .0183 -.0044
N1    .3378  .9918  .011783       .0460
H1    .3378  .9918  .011783    4  .0460
N2      2/3 1.0491     1/12 .643  .0426
H2      2/3 1.0491     1/12 2.57  .0426
K2      2/3 1.0491     1/12 .357  .0426
N3   .33370 .95776 -.038254 .738  .0395
H3   .33370 .95776 -.038254 2.95  .0395
K3   .33370 .95776 -.038254 .262  .0395
N4      1/3    2/3   .04085 .508  .0735
H4      1/3    2/3   .04085 2.03  .0735
K4      1/3    2/3   .04085 .492  .0735
N5      1/3    2/3   .08236       .0252
H5      1/3    2/3   .08236    4  .0252
N6        0      0   .04037       .0461
H6        0      0   .04037    4  .0461
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Aiolosite
 
Demartin F, Gramaccioli C M, Campostrini I, Pilati T
Download am/vol95/AM95_382.pdf
American Mineralogist 95 (2010) 382-385
Aiolosite, Na2(Na2Bi)(SO4)3Cl, a new sulfate isotypic to apatite
from La Fossa Crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano Island, Aeolian Archipelago, Sicily Italy
_database_code_amcsd 0005030
9.626 9.626 6.880 90 90 120 P6_3/m
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1    1/3   2/3 .0067      .0206  .0213  .0213  .0193  .0107      0      0
Na2  .2534 .9990   .25 .712 .0331  .0339  .0225  .0425  .0137      0      0
Bi   .2534 .9990   .25 .288 .0331  .0339  .0225  .0425  .0137      0      0
S    .4029 .3742   .25      .0201  .0195  .0187  .0219  .0095      0      0
O1   .3320 .4775   .25       .036   .048   .044   .032   .036      0      0
O2   .5776 .4664   .25       .058   .022   .032   .114   .010      0      0
O3   .3543 .2695 .0800       .064   .105   .061   .053   .060  -.046  -.033
Cl       0     0     0  .74  .087
Br       0     0     0  .07  .087
Wat      0     0   .25  .19   .08   .050   .050   .162   .025      0      0
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: Moos, Rauris, Austria
Sample: 2
Note: structure from ICSD
_database_code_amcsd 0005286
4.747 7.544 9.931 90 90.51 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .99946 .10780 .33018 .74 .00612 .00600 .00550 -.00075 -.00013 -.00029
Dy   .99946 .10780 .33018 .19 .00612 .00600 .00550 -.00075 -.00013 -.00029
Ca   .99946 .10780 .33018 .07 .00612 .00600 .00550 -.00075 -.00013 -.00029
Be    .4567  .4151  .3359 .82   .006   .005   .006   .0010   .0012   .0000
B     .4567  .4151  .3359 .18   .006   .005   .006   .0010   .0012   .0000
Fe        0      0      0 .66  .0065  .0083  .0059   .0014   .0005  -.0004
Si    .5196  .2781 .07868      .0055  .0046  .0052  -.0003   .0005  -.0005
O1    .7603  .4127  .0307      .0071  .0091  .0090   .0008   .0005  -.0029
O2    .3245  .2870  .4513      .0085  .0083  .0068   .0027  -.0013   .0002
O3    .3064  .3468  .1958      .0080  .0104  .0062  -.0022   .0006   .0014
O4    .6865  .1072  .1437      .0094  .0060  .0090   .0004  -.0009   .0012
O5    .7944  .4116  .3324      .0069  .0113  .0087  -.0010   .0001   .0001
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: Beura, Ossola, Italy
Sample: 3
Note: structure from ICSD
_database_code_amcsd 0005287
4.743 7.568 9.900 90 90.41 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .00019 .10751 .33146 .69 .00710 .00715 .00644 -.00076 -.00007 -.00036
Dy   .00019 .10751 .33146  .2 .00710 .00715 .00644 -.00076 -.00007 -.00036
Ca   .00019 .10751 .33146 .11 .00710 .00715 .00644 -.00076 -.00007 -.00036
Be    .4509  .4144  .3364 .68   .006   .007   .005    .001    .001   -.001
B     .4509  .4144  .3364 .32   .006   .007   .005    .001    .001   -.001
Fe        0      0      0  .5  .0067  .0090  .0080   .0014   .0005   .0001
Si    .5200  .2762 .07938      .0063  .0055  .0059  -.0002   .0004   .0001
O1    .7604  .4119  .0319      .0081  .0101  .0110   .0003   .0004  -.0023
O2    .3250  .2886  .4519      .0113  .0103  .0087   .0021  -.0022  -.0004
O3    .3070  .3458  .1972      .0095  .0126  .0076  -.0006   .0018   .0027
O4    .6864  .1054  .1448      .0113  .0081  .0111   .0006  -.0016   .0032
O5    .7876  .4118  .3326      .0080  .0129  .0101  -.0014   .0002  -.0002
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: Val Nalps, Switzerland
Sample: 6
Note: structure from ICSD
_database_code_amcsd 0005288
4.746 7.562 9.903 90 90.48 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .00027 .10773 .33093 .71 .00677 .00668 .00639 -.00085 -.00008 -.00021
Dy   .00027 .10773 .33093 .14 .00677 .00668 .00639 -.00085 -.00008 -.00021
Ca   .00027 .10773 .33093 .15 .00677 .00668 .00639 -.00085 -.00008 -.00021
Be    .4534  .4144  .3362 .67   .005   .006   .005    .001    .000    .000
B     .4534  .4144  .3362 .33   .005   .006   .005    .001    .000    .000
Fe        0      0      0 .54  .0076  .0094  .0072   .0007   .0005  -.0002
Si    .5205  .2763 .07928      .0061  .0050  .0059  -.0004   .0005  -.0001
O1    .7599  .4117  .0317      .0085  .0080  .0110   .0006   .0006  -.0022
O2    .3250  .2879  .4514      .0108  .0093  .0078   .0010  -.0015  -.0010
O3    .3074  .3459  .1967      .0089  .0118  .0082  -.0011   .0027   .0022
O4    .6848  .1053  .1444      .0113  .0066  .0106   .0003  -.0015   .0031
O5    .7893  .4116  .3322      .0083  .0137  .0095  -.0016   .0005  -.0002
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: "Strada", Val Vigezzo, Italy
Sample: 7
Note: structure from ICSD
_database_code_amcsd 0005289
4.759 7.564 9.968 90 90.43 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .99974 .10810 .32924 .79 .00629 .00670 .00682 -.00088 -.00036 -.00030
Dy   .99974 .10810 .32924 .18 .00629 .00670 .00682 -.00088 -.00036 -.00030
Ca   .99974 .10810 .32924 .03 .00629 .00670 .00682 -.00088 -.00036 -.00030
Be    .4595  .4142  .3356 .91   .005   .004   .006   .0000   .0014   .0002
B     .4595  .4142  .3356 .09   .005   .004   .006   .0000   .0014   .0002
Fe        0      0      0 .76  .0067  .0104  .0068   .0018   .0007   .0005
Si    .5189 .27818 .07832      .0057  .0051  .0062  -.0002   .0007   .0001
O1    .7608  .4130  .0308      .0085  .0085  .0099   .0016   .0013  -.0020
O2    .3249  .2863  .4514      .0079  .0083  .0072   .0019  -.0011  -.0004
O3    .3081  .3475  .1954      .0065  .0116  .0069  -.0022   .0013   .0025
O4    .6851  .1071  .1427      .0093  .0053  .0111   .0010  -.0012   .0015
O5    .7967  .4124  .3325      .0059  .0122  .0111  -.0006   .0012   .0001
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: "Bosco", Val Vigezzo, Italy
Sample: 8
Note: structure from ICSD
_database_code_amcsd 0005290
4.743 7.518 9.933 90 90.52 90 P2_1/c
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .99942 .10771 .32927  .87 .00341 .00356 .00345 -.00045 -.00033 -.00021
Dy   .99942 .10771 .32927 .065 .00341 .00356 .00345 -.00045 -.00033 -.00021
Ca   .99942 .10771 .32927 .065 .00341 .00356 .00345 -.00045 -.00033 -.00021
Be    .4610  .4138  .3358  .88   .004   .005  .0057   .0004   .0004   .0002
B     .4610  .4138  .3358  .12   .004   .005  .0057   .0004   .0004   .0002
Fe        0      0      0  .82  .0039  .0051  .0041   .0012   .0003   .0006
Si    .5187 .27884 .07826       .0027  .0025  .0034   .0000   .0003   .0000
O1    .7606  .4138  .0303       .0050  .0048  .0068   .0015   .0004  -.0018
O2    .3234  .2868  .4513       .0043  .0055  .0059   .0022  -.0010  -.0011
O3    .3071  .3469  .1954       .0059  .0072  .0054  -.0017   .0013   .0014
O4    .6858  .1073  .1429       .0051  .0046  .0073   .0006  -.0006   .0007
O5    .7960  .4125  .3324       .0044  .0081  .0066  -.0009   .0005   .0002
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: Monte Bassetta, Val Vigezzo, Italy
Sample: 9
Note: structure from ICSD
_database_code_amcsd 0005291
4.757 7.553 9.970 90 90.50 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .99938 .10743 .32947 .75 .00796 .00769 .00762 -.00081 -.00036 -.00019
Dy   .99938 .10743 .32947 .23 .00796 .00769 .00762 -.00081 -.00036 -.00019
Ca   .99938 .10743 .32947 .02 .00796 .00769 .00762 -.00081 -.00036 -.00019
Be    .4595  .4138  .3352 .91   .006   .006   .004    .001   .0007    .000
B     .4595  .4138  .3352 .09   .006   .006   .004    .001   .0007    .000
Fe        0      0      0 .78  .0079  .0129  .0077   .0022   .0004   .0004
Si    .5190 .27853 .07821      .0077  .0064  .0075  -.0003   .0007  -.0003
O1    .7610  .4135  .0304      .0097  .0091  .0117   .0026   .0001  -.0028
O2    .3244  .2868  .4512      .0088  .0096  .0087   .0032  -.0015  -.0011
O3    .3074  .3475  .1951      .0086  .0123  .0086  -.0021   .0012   .0019
O4    .6864  .1068  .1427      .0105  .0068  .0115   .0010  -.0017   .0014
O5    .7960  .4127  .3321      .0081  .0134  .0118  -.0008   .0014  -.0008
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Gadolinite-(Y)
Download hom/gadolinitey.pdf
Demartin F, Pilati T, Diella V, Gentile P, Gramaccioli C M
Download cm/vol31/CM31_127.pdf
The Canadian Mineralogist 31 (1993) 127-136
A crystal-chemical investigation of alpine gadolinite
Locality: Glogstafelberg, Val Formazza, Italy
Sample: 10
Note: structure from ICSD
_database_code_amcsd 0005292
4.752 7.629 9.894 90 90.24 90 P2_1/c
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Y    .00074 .11045 .33186  .5 .00558 .00571 .00563 -.00072  .00013 -.00014
Gd   .00074 .11045 .33186 .36 .00558 .00571 .00563 -.00072  .00013 -.00014
Ca   .00074 .11045 .33186 .14 .00558 .00571 .00563 -.00072  .00013 -.00014
Be    .4445  .4157  .3376 .72   .009   .008   .009    .000    .000    .000
B     .4445  .4157  .3376 .28   .009   .008   .009    .000    .000    .000
Fe        0      0      0 .22   .008   .009   .008   -.001    .001   -.002
Si    .5189  .2754 .08016      .0067  .0062  .0056  -.0001   .0009  -.0002
O1    .7595  .4112  .0338      .0078  .0095  .0116   .0020  -.0001  -.0010
O2    .3271  .2872  .4522      .0103  .0124  .0087   .0026  -.0022  -.0001
O3    .3046  .3457  .1967      .0094  .0137  .0076   .0002   .0009   .0032
O4    .6839  .1081  .1465       .013  .0089  .0128   .0014  -.0002   .0010
O5    .7855  .4123  .3328      .0080   .015  .0099  -.0012  -.0007  -.0004
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Arrojadite-(BaFe)
 
Demartin F, Gramaccioli C M, Pilati T, Sciesa E
Download cm/vol34/CM34_827.pdf
The Canadian Mineralogist 34 (1996) 827-834
Sigismundite, (Ba,K,Pb)Na3(Ca,Sr)(Fe,Mg,Mn)14Al(OH)2(PO4)12, a new
Ba-rich member of the arrojadite group from Spluga Valley, Italy
Locality: Spluga Valley, Italy
_database_code_amcsd 0005505
16.406 9.945 24.470 90 105.73 90 C2/c
atom      x      y      z  occ Biso
Al        0     .5      0   .5  .51
CaX1  .2299  .2192  .4832  .47 2.27
SrX1  .2299  .2192  .4832  .12 2.27
NaX2  .1345  .5171  .1206       3.3
NaX3      0      0      0   .5  1.9
NaX4      0   .014    .25 .080  1.1
NaX4x     0   .116    .25 .050  1.0
BaX5      0  .4990    .25  .38 1.90
KX5       0  .4990    .25  .06 1.90
PbX5      0  .4990    .25  .03 1.90
SrX5      0  .4990    .25  .01 1.90
FeM1  .2231  .8881  .4768  .25 1.31
MgM1  .2231  .8881  .4768  .18 1.31
FeM1x  .205   .948  .4545  .07  1.7
MgM1x  .205   .948  .4545  .05  1.7
FeM2  .2118  .0138 .26768  .49  .99
MgM2  .2118  .0138 .26768  .35  .99
FeM3  .1071  .0165  .1404  .30  .85
MgM3  .1071  .0165  .1404  .22  .85
FeM4  .0215  .2509  .4023  .40  .99
MgM4  .0215  .2509  .4023  .29  .99
FeM5  .0338  .7449 .40019  .52  .86
MgM5  .0338  .7449 .40019  .38  .86
FeM6  .2036  .7014 .35236  .52 1.08
MgM6  .2036  .7014 .35236  .38 1.08
FeM7  .2180  .2930  .3432  .46 1.31
MgM7  .2180  .2930  .3432  .33 1.31
P1    .1156  .0109  .3689 .620  .80
P1x   .0802  .0005  .3349 .380   .9
P2    .1299  .4648  .4234       .78
P3    .1265  .2510  .0395       .66
P4    .1033  .7678  .0486       .67
P5    .1294  .7269  .2128       .66
P6    .1431  .3005  .2061       .75
O1    .0255  .0653  .3675       1.2
O2    .1115 -.1389  .3630       1.2
O3    .1480  .0808  .3245       2.3
O4    .1808   .042  .4254 .620  1.5
O4x    .023  -.036   .271 .380  1.9
O5    .0500  .4412  .4443        .8
O6    .1199  .5963  .3901       1.4
O7    .1289  .3424  .3851       1.0
O8    .2096  .4608  .4716       1.8
O9    .0841  .1684  .0768        .9
O10   .0959  .3968  .0369        .7
O11   .1076  .1883 -.0193        .8
O12   .2249  .2522  .0654       1.3
O13   .0459  .6438  .0489        .7
O14   .0667  .8723  .0814        .9
O15   .0969  .8160 -.0109       1.2
O16   .1950  .7326  .0778        .3
O17   .0474  .6742  .1719        .8
O18   .1324  .6760  .2718        .0
O19   .1330  .8816  .2108        .6
O20   .2050  .6707  .1941        .0
O21   .0589  .3476  .1663        .2
O22   .1490  .3545  .2654        .8
O23   .1493  .1461  .2058        .9
O24   .2178  .3579  .1856       1.4
O25   .2304 -.0024  .1389       1.1
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Bazzite
Download hom/bazzite.pdf
Demartin F, Gramaccioli C M, Pilati T
Download cm/vol38/CM38_1419.pdf
The Canadian Mineralogist 38 (2000) 1419-1424
Structure refinement of bazzite from pegmatitic and miarolitic occurrences
Locality: Baveno granite, Piemonte, Italy
_database_code_amcsd 0005699
9.549 9.549 9.163 90 90 120 P6/mcc
atom      x      y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
ScA     2/3    1/3   1/4  .76  .47  .0055  .0055  .0070 .00275      0      0
FeA     2/3    1/3   1/4  .24  .47  .0055  .0055  .0070 .00275      0      0
Si   .37412 .09916     0       .40  .0052  .0044  .0056  .0024      0      0
Cs        0      0   1/4  .10 2.69  .0384  .0384  .0255  .0192      0      0
Wat       0      0   1/4  .90 2.69  .0384  .0384  .0255  .0192      0      0
Na        0      0     0  .44 1.72  .0157  .0157  .0339 .00785      0      0
O1    .3006  .2192     0       .84  .0117  .0095  .0134  .0073      0      0
O2    .4819  .1288 .1447       .70  .0111  .0085  .0077  .0054 -.0038 -.0012
Be      1/2    1/2   1/4       .53  .0066  .0066  .0060  .0025      0      0
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Bazzite
Download hom/bazzite.pdf
Demartin F, Gramaccioli C M, Pilati T
Download cm/vol38/CM38_1419.pdf
The Canadian Mineralogist 38 (2000) 1419-1424
Structure refinement of bazzite from pegmatitic and miarolitic occurrences
Locality: Tordal, Norway
_database_code_amcsd 0005700
9.555 9.555 9.160 90 90 120 P6/mcc
atom      x      y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
ScA     2/3    1/3   1/4 .68  .52  .0065  .0065  .0068 .00375      0      0
FeA     2/3    1/3   1/4 .26  .52  .0065  .0065  .0068 .00375      0      0
AlA     2/3    1/3   1/4 .06  .52  .0065  .0065  .0068 .00375      0      0
Si   .37370 .09899     0      .38  .0051  .0045  .0048  .0024      0      0
Cs        0      0   1/4 .14 2.45  .0344  .0344  .0242  .0172      0      0
Wat       0      0   1/4 .86 2.45  .0344  .0344  .0242  .0172      0      0
Na        0      0     0 .36 1.76  .0176  .0176  .0317  .0088      0      0
O1    .2998  .2186     0      .92  .0136  .0100  .0151  .0087      0      0
O2    .4813  .1286 .1445      .79  .0125  .0098  .0084  .0059 -.0042 -.0013
Be      1/2    1/2   1/4 .97  .66  .0091  .0091  .0079  .0053      0      0
Li      1/2    1/2   1/4 .03  .66  .0091  .0091  .0079  .0053      0      0
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Hingganite-(Y)
Download hom/hingganitey.pdf
DeMartin F, Minaglia A, Gramaccioli C M
Download cm/vol39/CM39_1105.pdf
The Canadian Mineralogist 39 (2001) 1105-1114
Characterization of gadolinite-group minerals using crystallographic
data only: The case of hingganite-(Y) from Cuasso al Monte, Italy
Sample 1
Locality: Cuasso al Monte, Italy
_database_code_amcsd 0005726
4.744 7.571 9.811 90 90.26 90 P2_1/c
atom      x      y      z occ Biso
YA    .0014  .1086 .33164 .75 1.71
CaA   .0014  .1086 .33164 .25 1.71
FeX       0      0      0 .27  2.0
Si    .5197  .2743  .0802     1.65
O(1)   .761  .4103  .0326      1.9
O(2)   .325  .2866  .4511      1.9
O(3)   .308  .3434  .1974      2.1
O(4)   .685  .1060  .1458      2.0
OH(5)  .780  .4094  .3313      2.2
BeZ    .452   .413   .335 .75  1.8
BZ     .452   .413   .335 .25  1.8
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Hingganite-(Y)
Download hom/hingganitey.pdf
DeMartin F, Minaglia A, Gramaccioli C M
Download cm/vol39/CM39_1105.pdf
The Canadian Mineralogist 39 (2001) 1105-1114
Characterization of gadolinite-group minerals using crystallographic
data only: The case of hingganite-(Y) from Cuasso al Monte, Italy
Sample 2
Locality: Cuasso al Monte, Italy
_database_code_amcsd 0005727
4.739 7.607 9.898 90 90.45 90 P2_1/c
atom      x      y      z occ  Biso
YA    .0002 .10851 .33239 .85 1.115
CaA   .0002 .10851 .33239 .15 1.115
FeX       0      0      0 .31  1.73
Si    .5182  .2757  .0796      1.19
O(1)   .760  .4111  .0337      1.47
O(2)   .325  .2875  .4526      1.48
O(3)   .303  .3460  .1952      1.48
O(4)   .684  .1075  .1457      1.77
OH(5)  .788  .4118  .3317      1.52
BeZ    .449   .413  .3362 .85    .9
BZ     .449   .413  .3362 .15    .9
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Hingganite-(Y)
Download hom/hingganitey.pdf
DeMartin F, Minaglia A, Gramaccioli C M
Download cm/vol39/CM39_1105.pdf
The Canadian Mineralogist 39 (2001) 1105-1114
Characterization of gadolinite-group minerals using crystallographic
data only: The case of hingganite-(Y) from Cuasso al Monte, Italy
Sample 3
Locality: Cuasso al Monte, Italy
_database_code_amcsd 0005728
4.743 7.617 9.905 90 90.47 90 P2_1/c
atom      x      y      z occ  Biso
YA    .0002 .10852 .33238 .80 1.150
CaA   .0002 .10852 .33238 .20 1.150
FeX       0      0      0 .26   1.9
Si    .5197  .2756  .0795      1.09
O(1)  .7595  .4112  .0325      1.38
O(2)  .3284  .2879  .4505      1.35
O(3)  .3032  .3452  .1959      1.25
O(4)   .687  .1085  .1467      1.42
OH(5)  .786  .4127  .3316      1.35
BeZ    .448  .4145  .3357 .80   1.0
BZ     .448  .4145  .3357 .20   1.0
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Orlandiite
Download hom/orlandiite.pdf
Demartin F, Gramaccioli C M, Pilati T
Download cm/vol41/CM41_1147.pdf
The Canadian Mineralogist 41 (2003) 1147-1153
The crystal structure of orlandiite, Pb3Cl4(SeO3).H2O, a complex case
of twinning and disorder
_database_code_amcsd 0005881
8.136 8.430 9.233 62.58 71.84 75.13 P-1
atom         x       y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb3      .5689   .6062  .7553  .75 .0384  .0106  .0730  .0149 -.0004 -.0021 -.0077
Pb'3     .5689   .1048  .7543  .25 .0549  .0441  .0829  .0173 -.0036 -.0180  .0007
Se(a)    .4904   .8685  .3860 .375 .0115  .0117  .0105  .0101 -.0008 -.0010 -.0037
Se(b)    .4926   .7532  .3850 .375 .0128  .0094  .0217  .0079 -.0028 -.0016 -.0065
Se'(a)   .5042   .6413  .6178 .125 .0253
Se'(b)   .5128   .7443  .6167 .125 .0218
Pb1     .11376 -.00862 .71741      .0238  .0220  .0242  .0243 -.0017 -.0074 -.0086
Pb2     .12075  .48200 .71678      .0247  .0237  .0260  .0249 -.0009 -.0078 -.0109
Cl1     .19243  .09558 .96161      .0251  .0240  .0274  .0215 -.0045 -.0035 -.0086
Cl2     .19225  .60008 .95409      .0222  .0161  .0258  .0187 -.0026  .0003 -.0072
Cl3    -.13721  .33192 .65464      .0237  .0240  .0212  .0202  .0010 -.0023 -.0076
Cl4     .13242  .16944 .34662      .0221  .0210  .0287  .0191 -.0081 -.0060 -.0087
Wat      .4992   .7555  .9967      .0668  .0350  .0533  .1313 -.0115  .0000 -.0633
O1a      .6710   .7415  .4332      .0362
O2a      .5742   .0638  .3343  .50 .0267
O2b      .5657   .5653  .3347  .50 .0118
O3a      .3685   .8144  .5799  .50 .0239
O3b      .3661   .6707  .5796  .50 .0281
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Mckelveyite-(Y)
Download hom/mckelveyitey.pdf
Demartin F, Gramaccioli C M, Campostrini I, Diella V
Download cm/vol46/CM46_195.pdf
The Canadian Mineralogist 46 (2008) 195-203
The crystal structure of mckelveyite-(Y)-2M, a new monoclinic polytype from
Val Malenco, Italian Alps
Locality: "Cava Fabi," talc quarry near Lanzada, Val Malenco, Lombardy, Italy
_database_code_amcsd 0006180
15.8213 9.1364 13.7522 90 112.44 90 Cc
atom       x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na     .1646  -.0834 -.0068      .018   .021   .012   .023  -.000   .010   .001
Ba1   .06707  .07929 .19538 .93 .0089  .0084  .0077  .0111 -.0001  .0043 -.0003
Sr1   .06707  .07929 .19538 .07 .0089  .0084  .0077  .0111 -.0001  .0043 -.0003
Ba2  -.10600  .58255 .19136 .93 .0100  .0101  .0092  .0112  .0003  .0046 -.0007
Sr2  -.10600  .58255 .19136 .07 .0100  .0101  .0092  .0112  .0003  .0046 -.0007
Ba3   .23060  .58870 .18838 .93 .0124  .0112  .0115  .0153 -.0008  .0059 -.0007
Sr3   .23060  .58870 .18838 .07 .0124  .0112  .0115  .0153 -.0008  .0059 -.0007
Ca   -.16659 -.08353 -.0044 .83 .0165  .0173  .0167  .0160  .0009  .0070  .0005
NaCa -.16659 -.08353 -.0044 .07 .0165  .0173  .0167  .0160  .0009  .0070  .0005
SrCa -.16659 -.08353 -.0044 .10 .0165  .0173  .0167  .0160  .0009  .0070  .0005
Y          0  .41563      0 .74 .0068  .0061  .0061  .0088 -.0001  .0033 -.0001
CeY        0  .41563      0 .13 .0068  .0061  .0061  .0088 -.0001  .0033 -.0001
CaY        0  .41563      0 .12 .0068  .0061  .0061  .0088 -.0001  .0033 -.0001
C1     .0387  -.2510  .1166      .014
C2     .2053   .2559  .1164      .011
C3    -.1264   .2531  .1174      .012
C4     .0126   .1476 -.0991      .015
C5     .0784   .6198 -.0978      .014
C6    -.1899   .4833 -.0984      .014
O11   -.0320  -.1849  .1164      .014   .009   .013   .022   .008   .006   .001
O12    .1048  -.1844  .1119      .015   .016   .008   .026  -.002   .012   .003
O13    .0425  -.3951  .1288      .012   .015   .005   .019   .002   .009  -.002
O21    .2033   .1135  .1086      .016   .018   .007   .026  -.001   .011  -.003
O22    .1388   .3243  .1265      .011   .007   .011   .015   .005   .002   .004
O23    .2754   .3257  .1208      .013   .013   .007   .022  -.001   .009   .003
O31   -.1253   .1086  .1176      .014   .018   .005   .023   .001   .013   .000
O32   -.0546   .3215  .1242      .010   .013   .006   .013   .000   .007   .002
O33   -.1956   .3197  .1152      .016   .011   .010   .032   .008   .012   .005
O41    .0271   .2765 -.1328      .018   .018   .013   .026   .001   .012   .000
O42   -.0163   .1482 -.0238      .019   .027   .022   .012   .002   .011  -.002
O43    .0263   .0294 -.1399      .020   .026   .017   .021   .001   .012  -.004
O51    .1292   .5399 -.0242      .018   .017   .020   .018   .000   .007   .008
O52   -.0099   .5954 -.1309      .019   .015   .018   .027   .000   .009   .004
O53    .1100   .7210 -.1379      .021   .021   .020   .022  -.004   .010   .005
O61   -.1377   .5629 -.0233      .021   .015   .026   .021   .000   .005  -.006
O62   -.1506   .3792 -.1315      .019   .013   .021   .024  -.001   .009  -.004
O63   -.2764   .5017 -.1385      .022   .011   .025   .026   .003   .004  -.003
Wat1  -.1062  -.1522 -.1350      .020   .018   .021   .022   .004   .009   .001
Wat2  -.2303   .1071 -.1335      .021   .018   .019   .024   .002   .005   .003
Wat3  -.2976  -.2077 -.1330      .021   .016   .024   .022  -.002   .007  -.003
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Cervandonite-(Ce)
Download hom/cervandonitece.pdf
Demartin F, Gramaccioli C M, Graeser S
Download cm/vol46/CM46_423.pdf
The Canadian Mineralogist 46 (2008) 423-430
The crystal structure of cervandonite-(Ce), an interesting example of
As3+ - Si diadochy
Locality: Alpine fissures at Pizzo Cervandone, Scherbadung, Central Alps
Note: Chemistry from original description of the mineral.
_database_code_amcsd 0006185
6.508 6.508 18.520 90 90 120 R3m
atom     x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce       0     0      0  .44 .0203  .0225  .0225  .0159  .0113      0      0
Nd       0     0      0  .22 .0203  .0225  .0225  .0159  .0113      0      0
La       0     0      0  .21 .0203  .0225  .0225  .0159  .0113      0      0
Th       0     0      0  .06 .0203  .0225  .0225  .0159  .0113      0      0
Y        0     0      0  .03 .0203  .0225  .0225  .0159  .0113      0      0
U        0     0      0  .02 .0203  .0225  .0225  .0159  .0113      0      0
Ca       0     0      0  .02 .0203  .0225  .0225  .0159  .0113      0      0
Fe3+ .1682 .3365 -.1661 .417 .0309  .0286  .0585  .0157  .0292  .0020  .0040
Fe2+ .1682 .3365 -.1661 .140 .0309  .0286  .0585  .0157  .0292  .0020  .0040
Ti   .1682 .3365 -.1661 .313 .0309  .0286  .0585  .0157  .0292  .0020  .0040
Al   .1682 .3365 -.1661 .127 .0309  .0286  .0585  .0157  .0292  .0020  .0040
Sn   .1682 .3365 -.1661 .003 .0309  .0286  .0585  .0157  .0292  .0020  .0040
As1    1/3   2/3  .3470  .58 .0183  .0232  .0232  .0084  .0116      0      0
As2    1/3   2/3 -.0156  .58 .0311  .0400  .0400  .0133  .0200      0      0
Si1    1/3   2/3  .3698  .42 .0291
Si2    1/3   2/3  .1928  .42 .0188
Si3    1/3   2/3  .1424  .42 .0188
Si4    1/3   2/3 -.0355  .42 .0291
O1       0     0 -.1404      .0710
O2       0     0  .1400      .0720
O3   .2024 .4048  .1673      .0291
O4   .0608 .5304  .3926      .0349
O5   .1926 .3853 -.0638      .0237
O6     1/3   2/3  .2824      .0380
O7     1/3   2/3  .0532      .0230
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Knasibfite
 
Demartin F, Gramaccioli C M, Campostrini I, Orlandi P
Download cm/vol46/CM46_447.pdf
The Canadian Mineralogist 46 (2008) 447-453
Knasibfite, K3Na4[SiF6]3[BF4], a new hexafluorosilicate-tetrafluoroborate
from La Fossa Crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006186
5.522 17.106 9.175 90 90 90 Imm2
atom      x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1      1/2 .37387 .2826 .0353  .0399  .0283  .0376      0      0  .0088
K2      1/2      0 .4448 .0266  .0273  .0242  .0282      0      0      0
Na1       0  .1714 .3514 .0333  .0375  .0319  .0304      0      0  .0011
Na2       0  .3583 .6039 .0226  .0247  .0195  .0235      0      0 -.0036
Si1       0      0 .2030 .0187  .0172  .0147  .0242      0      0      0
Si2     1/2  .2142 .5193 .0192  .0192  .0182  .0201      0      0 -.0015
F1        0      0 .3864 .0334   .027   .050   .023      0      0      0
F2        0      0 .0242 .0393   .038   .057   .023      0      0      0
F3    .2144  .0697 .2094 .0368  .0312  .0285  .0507  .0153 -.0014  .0035
F4      1/2  .2254 .6987 .0473   .079   .044   .019      0      0  -.009
F5      1/2  .2038 .3369 .0328   .048   .028   .023      0      0  -.005
F6    .7156 .14567 .5318 .0350  .0299  .0298  .0455  .0131  .0043  .0063
F7    .2853 .28234 .5000 .0423  .0410  .0359   .050  .0183  .0111  .0064
F8    .2043    1/2 .2255 .0314   .027   .032   .035      0  .0042      0
F9        0  .4332 .3987 .0412   .053   .034   .036      0      0   .016
B         0    1/2 .3131 .0260   .030   .022   .025      0      0      0
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Thermessaite
 
Demartin F, Gramaccioli C M, Campostrini I, Orlandi P
Download cm/vol46/CM46_693.pdf
The Canadian Mineralogist 46 (2008) 693-700
Thermessaite, K2[AlF3|SO4], a new ino-aluminofluoride-sulfate from La Fossa crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
Note: z-coordinate of S altered
_database_code_amcsd 0006194
10.810 8.336 6.822 90 90 90 Pbcn
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K    .69572 .32309 .20090 .0232  .0212  .0237  .0246  .0027 -.0043 -.0082
Al      1/2      0      0 .0102  .0117  .0116  .0074 -.0004  .0002  .0000
F1    .8438  .4474  .4773 .0174  .0128  .0203  .0191 -.0023 -.0015 -.0013
F2      1/2  .0840    1/4 .0155  .0240  .0146  .0077      0  .0010      0
S         0 .18950    .25 .0125  .0165  .0102  .0108      0  .0004      0
O1   -.1002  .0950  .3301 .0245  .0309  .0215  .0211 -.0118  .0012  .0058
O2   -.0528  .2958  .0936 .0146  .0189  .0124  .0125 -.0014 -.0026  .0021
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Hephaistosite
 
Campostrini I, Demartin F, Gramaccioli C M, Orlandi P
Download cm/vol46/CM46_701.pdf
The Canadian Mineralogist 46 (2008) 701-708
Hephaistosite, TlPb2Cl5, a new thallium mineral series from La Fossa Crater,
Vulcano, Aeolian Islands, Italy
Location: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006195
8.9477 7.9218 12.4955 90 90.092 90 P2_1/c
atom      x       y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Tl   .98934 -.05117 .16638 .0341  .0314  .0340  .0368  .0058  .0030  .0059
Pb1  .49483 -.00984 .17439 .0235  .0250  .0239  .0215 -.0028  .0003 -.0017
Pb2  .75346  .43582  .0062 .0206  .0185  .0223  .0209  .0007  .0011 -.0015
Cl1   .0409   .3220  .0800 .0269  .0170  .0262  .0375 -.0005  .0005  .0156
Cl2   .4574   .3343  .0965 .0210  .0179  .0185  .0266  .0017 -.0003  .0044
Cl3   .2748   .1575  .3118 .0209  .0269  .0206  .0152  .0073  .0073  .0047
Cl4   .7189   .0408  .0016 .0203  .0220  .0207  .0183  .0003  .0006 -.0015
Cl5   .7308   .1875  .2782 .0221  .0245  .0223  .0196 -.0021 -.0001 -.0019
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Panichiite
 
Demartin F, Campostrini I, Gramaccioli C M
Download cm/vol47/CM47_367.pdf
The Canadian Mineralogist 47 (2009) 367-372
Panichiite, natural ammonium hexachlorostannate(IV), (NH4)2SnCl6,
from La Fossa crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006286
10.064 10.064 10.064 90 90 90 Fm3m
atom    x      y    z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sn      0      0    0 .02359 .02359 .02359 .02359      0      0      0
Cl      0 .24131    0 .03669  .0443  .0215  .0443      0      0      0
N     .25    .25  .25  .0400  .0400  .0400  .0400      0      0      0
H    .307   .307 .307    .25
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Steropesite
 
Demartin F, Gramaccioli C M, Campostrini I
Download cm/vol47/CM47_373.pdf
The Canadian Mineralogist 47 (2009) 373-380
Steropesite, Tl3BiCl6, a new thallium bismuth chloride from La Fossa crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006287
26.686 15.127 13.014 90 108.11 90 Cc
atom        x       y       z  occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Tll   -.03318 -.36844 -.48112      .0602  .0463  .0612  .0668  -.0022  .0087   .0125
Tl2   -.16074 -.36256 -.20010      .0572  .0386  .0753  .0549   .0019  .0104   .0127
Tl3   -.05407  .15439  .52552      .0775  .0842  .0958  .0837   .0309  .0393   .0330
Tl4    .33229 -.66856  .25163      .0500  .0387  .0610  .0492  -.0072 .00092   .0011
Tl5    .15839 -.33754  .63392      .0515  .0385  .0491  .0663   .0093  .0152   .0157
Tl6   -.33490  .11361 -.02024      .0597  .0315  .0729  .0690  -.0003  .0072   .0175
Tl7    .05579 -.38652  .23997      .0875  .0540  .1358  .0741   .0099  .0220   .0478
Tl8    .02533 -.10958 -.28359      .0632  .0541  .0735  .0624  -.0106  .0184  -.0186
Tl9   -.34696  .42358 -.53056      .0510  .0396  .0547  .0557   .0002  .0104  -.0050
Tl10   .15184 -.13637  .14403      .0674  .0467  .0626  .0929  -.0148  .0216  -.0173
Tl11  -.16214  .10996  .11014      .0550  .0323  .0588  .0714   .0081  .0127   .0131
Tl12  -.15739 -.58543 -.38805      .0666  .0514  .0589  .0918  -.0154  .0256  -.0370
Bi1   -.00830 -.12480  .36968      .0250  .0260  .0274  .0223   .0044  .0086   .0024
Bi2    .24734 -.37303  .37604      .0238  .0199  .0269  .0236  -.0018  .0054  -.0015
Bi3    .00352 -.37326 -.11938      .0243  .0242  .0279  .0205  -.0011  .0064  -.0015
Bi4   -.25202  .37855 -.13153      .0281  .0210  .0312  .0297  -.0001  .0048  -.0021
Cll    -.0495  -.2766   .2645 .887  .049   .061   .032   .054    .004   .017   -.016
Brl    -.0495  -.2766   .2645 .093  .049   .061   .032   .054    .004   .017   -.016
Cl2     .0566  -.1091   .2496 .887  .052   .038   .089   .036    .013   .019    .009
Br2     .0566  -.1091   .2496 .093  .052   .038   .089   .036    .013   .019    .009
Cl3     .0362   .0259   .4751 .887  .051   .052   .045   .055   -.004   .014   -.021
Br3     .0362   .0259   .4751 .093  .051   .052   .045   .055   -.004   .014   -.021
Cl4    -.0741  -.1512   .4940 .887  .047   .041   .073   .035    .007   .024    .002
Br4    -.0741  -.1512   .4940 .093  .047   .041   .073   .035    .007   .024    .002
Cl5    -.0797  -.0315   .2079 .887  .055   .035   .071   .054    .018   .007    .028
Br5    -.0797  -.0315   .2079 .093  .055   .035   .071   .054    .018   .007    .028
Cl6     .0626  -.2147   .5197 .887  .057   .044   .063   .066    .029   .022    .038
Br6     .0626  -.2147   .5197 .093  .057   .044   .063   .066    .029   .022    .038
Cl7     .2456  -.2892   .1925 .887  .042   .057   .038   .033   -.002   .015    .009
Br7     .2456  -.2892   .1925 .093  .042   .057   .038   .033   -.002   .015    .009
Cl8     .1624  -.2678   .3816 .887  .049   .053   .036   .061    .014   .020   -.002
Br8     .1624  -.2678   .3816 .093  .049   .053   .036   .061    .014   .020   -.002
Cl9     .2485  -.4548   .5676 .887  .043   .036   .052   .037   -.003   .007   -.002
Br9     .2485  -.4548   .5676 .093  .043   .036   .052   .037   -.003   .007   -.002
Cl10    .3296  -.4767   .3657 .887  .046   .046   .042   .051    .013   .017   -.014
Br10    .3296  -.4767   .3657 .093  .046   .046   .042   .051    .013   .017   -.014
Clll    .3274  -.2629   .4941 .887  .041   .039   .043   .036   -.007   .005   -.005
Brll    .3274  -.2629   .4941 .093  .041   .039   .043   .036   -.007   .005   -.005
Cl12    .1725  -.4835   .2661 .887  .053   .048   .039   .069   -.013   .015   -.021
Br12    .1725  -.4835   .2661 .093  .053   .048   .039   .069   -.013   .015   -.021
Cl13   -.0561  -.3965   .0096 .887  .048   .045   .061   .041    0003   .020    .008
Br13   -.0561  -.3965   .0096 .093  .048   .045   .061   .041    0003   .020    .008
Cl14    .0647  -.5176  -.0211 .887  .047   .042   .041   .052   -.003   .007    .011
Br14    .0647  -.5176  -.0211 .093  .047   .042   .041   .052   -.003   .007    .011
Cl15    .0650  -.3522  -.2471 .887  .056   .035   .094   .043    .007   .020   -.001
Br15    .0650  -.3522  -.2471 .093  .056   .035   .094   .043    .007   .020   -.001
Cl16   -.0605  -.2329  -.2169 .887  .051   .048   .044   .060    .007   .016    .015
Br16   -.0605  -.2329  -.2169 .093  .051   .048   .044   .060    .007   .016    .015
Cl17    .0684  -.2725   .0408 .887  .050   .058   .044   .045   -.017   .015   -.013
Br17    .0684  -.2725   .0408 .093  .050   .058   .044   .045   -.017   .015   -.013
Cl18   -.0590  -.4767  -.2649 .887  .071   .071   .080   .065   -.016   .028   -.036
Br18   -.0590  -.4767  -.2649 .093  .071   .071   .080   .065   -.016   .028   -.036
Cl19   -.3546   .3652  -.1549 .887  .016   .017   .151   .280    .000   .015   -.098
Br19   -.3546   .3652  -.1549 .093  .016   .017   .151   .280    .000   .015   -.098
Cl20   -.2389   .4212   .0757 .887  .066   .094   .064   .038   -.013   .017    .007
Br20   -.2389   .4212   .0757 .093  .066   .094   .064   .038   -.013   .017    .007
Cl21   -.1497   .4086  -.1122 .887  .064   .026   .070   .091   -.003   .014    .013
Br21   -.1497   .4086  -.1122 .093  .064   .026   .070   .091   -.003   .014    .013
Cl22   -.2622   .3312  -.3408 .887  .054   .070   .058   .030    .003   .010    .008
Br22   -.2622   .3312  -.3408 .093  .054   .070   .058   .030    .003   .010    .008
Cl23   -.2618   .5571  -.1552 .887  .074   .097   .058   .078    .020   .044    .018
Br23   -.2618   .5571  -.1552 .093  .074   .097   .058   .078    .020   .044    .018
Cl24   -.2437   .2002  -.1012 .887  .055   .082   .037   .059    .010   .042    .012
Br24   -.2437   .2002  -.1012 .093  .055   .082   .037   .059    .010   .042    .012
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Brontesite
Download hom/brontesite.pdf
Demartin F, Gramaccioli C M, Campostrini I
Download cm/vol47/CM47_1237.pdf
The Canadian Mineralogist 47 (2009) 1237-1243
Brontesite, (NH4)3PbCl5, a new product of fumarolic activity from La Fossa Crater,
Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006299
8.4351 15.7732 8.4446 90 90 90 Pnma
atom       x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Pb    .08521    .25 .84823 .94 .02880 .02789 .02904 .02946      0 -.00501      0
N     .08521    .25 .84823 .08 .02880 .02789 .02904 .02946      0 -.00501      0
N1    -.5706    .25  .1515 .90  .0345  .0333  .0354  .0346      0  -.0050      0
Pb1   -.5706    .25  .1515 .11  .0345  .0333  .0354  .0346      0  -.0050      0
N2    -.2369  .4519  .0375 .96  .0483  .0548  .0348  .0553  .0037   .0117  .0102
Pb2   -.2369  .4519  .0375 .02  .0483  .0548  .0348  .0553  .0037   .0117  .0102
Cl1  -.05060 .11727 .67683 .93  .0436  .0472  .0448  .0389 -.0175   .0044 -.0124
Br1  -.05060 .11727 .67683 .12  .0436  .0472  .0448  .0389 -.0175   .0044 -.0124
Cl2   .11853 .37741 .12905      .0354  .0385  .0306  .0371 -.0036  -.0012  .0013
Cl3  -.21660    .25 .97949      .0324  .0285  .0317  .0368      0   .0028      0
H11   -.5012    .25  .2475        .14
H12   -.4951    .25  .0567        .13
H13   -.6172  .3112  .1365        .13
H21   -.2801  .4504  .1488        .13
H22   -.1321  .4247  .0305        .15
H23   -.2443  .5082  .9884        .11
H24   -.3191  .4129  .9728        .23
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Pyracmonite
 
Demartin F, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 307-313
Pyracmonite, (NH4)3Fe(SO4)3, a new ammonium iron sulfate
from La Fossa crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006332
15.2171 15.2171 8.9323 90 90 120 R3c
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
N    .07773 .30174 .24189 .867  .0322  .0315  .0324  .0330  .0163 -.0011  .0048
K    .07773 .30174 .24189 .133  .0322  .0315  .0324  .0330  .0163 -.0011  .0048
H1     .031   .307   .264 .867   .059
H2     .113   .342   .169 .867   .047
H3     .066   .244   .207 .867   .077
H4     .112   .332   .323 .867   .091
Fe        0      0 .13800 .893 .01631 .01909 .01909  .0107 .00954      0      0
Al        0      0 .13800 .107 .01631 .01909 .01909  .0107 .00954      0      0
S    .16913 .14291 .38360      .02027 .01528 .02044  .0189 .00431  .0006 -.0021
O1    .1198  .0934  .5215       .0585  .0390  .0803  .0184  .0013  .0043  .0180
O2   .09084 .11849  .2668       .0299  .0384  .0252  .0216  .0126 -.0095 -.0034
O3    .2218  .2516  .4072       .0693  .0732  .0238  .0685 -.0075 -.0324  -.016
O4    .2384  .1128  .3339       .0730  .0513  .1238  .0721  .0650 -.0266 -.0514
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Adranosite
 
Demartin F, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 315-321
Adranosite, (NH4)4NaAl2(SO4)4Cl(OH)2, a new ammonium sulfate chloride
from La Fossa Crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006333
18.118 18.118 11.320 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       .5    .25   .125 .0164  .0142  .0142  .0209      0      0      0
Al   .30294 .55294    1/8 .0147  .0156  .0156  .0127 -.0004  .0007  .0007
S    .37582 .39982 .13783 .0167  .0188  .0177  .0136  .0028  .0006 -.0013
Cl       .5    .25   .375 .0309  .0320  .0320  .0286  .0016      0      0
N    .32267 .23391  .3765 .0269  .0361  .0217  .0229  .0079  .0071  .0012
O1   .37981 .48138 .11043 .0185  .0189  .0150  .0216  .0007  .0040  .0031
O2   .31502 .36716 .07200 .0295  .0332  .0276  .0276 -.0022 -.0130 -.0077
O3   .36366 .39176 .26733 .0191  .0224  .0207  .0143  .0039  .0050  .0026
O4   .44711 .36856 .10786 .0280  .0265  .0276  .0300  .0125  .0124  .0054
O5   .26221     .5    .25 .0157  .0143  .0161  .0165      0      0  .0046
H1    .3013  .2837  .3907  .100
H2    .3677  .2362  .3278  .142
H3    .3311  .2075  .4526  .129
H4    .2835  .2044  .3307  .185
H5    .2127     .5    .25  .028
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Coquimbite
Download hom/coquimbite.pdf
Demartin F, Castellano C, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 323-333
Aluminum-for-iron substitution, hydrogen bonding,
and a novel structure-type in coquimbite-like minerals
Locality: La Alcaparrosa, Chile
_database_code_amcsd 0006334
10.9370 10.9370 17.0813 90 90 120 P-31c
atom       x       y       z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Al1        0       0       0 .761 .01350 .01171 .01171 .01707 .00586       0       0
Fe1        0       0       0 .239 .01350 .01171 .01171 .01707 .00586       0       0
Fe2      1/3     2/3     .25      .01147 .01087 .01087 .01265 .00544       0       0
Fe3      2/3     1/3 .002498      .01703 .01800 .01800 .01508 .00900       0       0
S    .244809 .415175 .123067      .01412 .01402 .01139 .01586 .00554 -.00059 -.00226
O1    .31847  .34563  .09110      .02376 .02056 .01930  .0325 .01076 -.00008 -.00920
O2    .10858  .31136  .15507      .02223 .01748 .01813  .0239 .00352  .00309  .00037
O3    .21976  .49418  .06020      .02146 .02232 .01950 .01972 .00832 -.00414  .00171
O4    .33579  .51624  .18451      .01732 .01841 .01524 .01858 .00861 -.00413 -.00573
OW1   .16668  .07066  .06225      .02367 .02285 .01619  .0306 .00870 -.00893 -.00207
OW2   .44922  .11635  .20994      .03175  .0313  .0268  .0314 .01032  .00318 -.00226
OW3   .57200  .16221  .07123      .02949 .03932 .02753  .0273 .02098  .01408  .01067
H11    .1851   .0205   .0924        .085
H12    .2264   .1545   .0760        .073
H21    .3722   .0384   .2091        .040
H22a   .5068   .1020   .2363  .50   .044
H22b   .4342   .1729   .2362  .50   .034
H31    .5930   .0987   .0751        .060
H32    .5317   .1528   .1142        .041
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Coquimbite
Download hom/coquimbite.pdf
Demartin F, Castellano C, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 323-333
Aluminum-for-iron substitution, hydrogen bonding,
and a novel structure-type in coquimbite-like minerals
Locality: the Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA
_database_code_amcsd 0006335
10.9170 10.9170 17.0829 90 90 120 P-31c
atom       x       y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Al1        0       0       0     .01316 .01100 .01100  .0175 .00550       0       0
Fe2      1/3     2/3     1/4     .01144 .01042 .01042 .01348 .00521       0       0
Fe3      2/3     1/3 .002517     .01706 .01755 .01755 .01608 .00877       0       0
S    .244517 .414763 .122984     .01394 .01348 .01082 .01620 .00508 -.00077 -.00228
O1    .31821  .34525  .09071     .02331  .0195  .0187  .0328 .01033  -.0003  -.0094
O2    .10820  .31058  .15487     .02144  .0170  .0170  .0235 .00338   .0030  -.0002
O3    .21931  .49404  .06011     .02054  .0219  .0182  .0189 .00809  -.0036   .0013
O4    .33546  .51568  .18451     .01702  .0182  .0150  .0181 .00852  -.0042 -.00564
OW1   .16438  .06998  .06151     .02145  .0201  .0150  .0278 .00764  -.0087  -.0017
OW2   .44923  .11635  .20975      .0308  .0290  .0259  .0317  .0094   .0029  -.0030
OW3   .57172  .16237  .07102     .02932  .0388  .0275  .0275 .02090   .0137   .0098
H11    .1831   .0150   .0869       .063
H12    .2194   .1551   .0745       .050
H21    .3735   .0379   .2063       .040
H22a   .5162   .1104   .2314  .5   .056
H22b   .4202   .1623   .2356  .5   .075
H31    .5968   .1011   .0728       .055
H32    .5318   .1471   .1152       .063
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Coquimbite
Download hom/coquimbite.pdf
Demartin F, Castellano C, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 323-333
Aluminum-for-iron substitution, hydrogen bonding,
and a novel structure-type in coquimbite-like minerals
Note: sample vulc1
Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy
_database_code_amcsd 0006336
10.9100 10.9100 17.0625 90 90 120 P-31c
atom       x       y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1        0       0       0     .01276 .01039 .01039  .0175 .00520       0      0
Fe2      1/3     2/3     .25     .01068 .00999 .00999 .01206 .00500       0      0
Fe3      2/3     1/3 .002502     .01723 .01792 .01792 .01584 .00896       0      0
S    .244618 .414813 .122883     .01328 .01313 .01027 .01524 .00495 -.00073  .0241
O1    .31831  .34528  .09069     .02288  .0198  .0181  .0321 .01051  -.0001 -.0099
O2    .10784  .31042  .15472     .02127  .0165  .0175  .0230 .00328   .0032 -.0003
O3    .21952  .49428  .06010     .02057  .0212  .0194  .0183 .00812  -.0044  .0012
O4    .33561  .51557  .18440     .01649  .0180  .0146  .0179 .00896  -.0040 -.0055
OW1   .16433  .06986  .06158     .02104  .0198  .0141  .0280 .00756  -.0084 -.0016
OW2   .44934  .11625  .20976      .0307  .0292  .0263  .0308  .0095   .0034 -.0022
OW3   .57197  .16249  .07096     .02909  .0386  .0275  .0276 .02129   .0136  .0100
H11    .1828   .0143   .0866       .063
H12    .2182   .1551   .0749       .058
H21    .3721   .0379   .2081       .042
H22a   .5170   .1125   .2319  .5   .041
H22b   .4203   .1621   .2362  .5   .090
H31    .5964   .1003   .0732       .052
H32    .5298   .1448   .1145       .067
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Aluminocoquimbite
 
Demartin F, Castellano C, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 48 (2010) 323-333
Aluminum-for-iron substitution, hydrogen bonding,
and a novel structure-type in coquimbite-like minerals
Note: sample vulc2
Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy
_database_code_amcsd 0006337
10.7065 10.7065 17.3077 90 90 120 P-31c
atom      x      y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1       0      0       0     .01458 .01610 .01610  .0115 .00805      0      0
Fe2       0      0     .25     .01099 .01102 .01102 .01092 .00551      0      0
Al3     2/3    1/3 -.00824     .01503  .0127  .0127  .0196 .00636      0      0
S    .25531 .16880 .124832     .01293 .01124 .01361 .01375 .00607 .00157 .00182
O1   .17500 .06030  .06406      .0191  .0186  .0233  .0161  .0110 -.0024 -.0042
O2   .36509 .14054  .15622      .0203  .0175  .0252  .0217  .0132 -.0015  .0023
O3   .32365 .31459  .09212      .0220  .0188  .0174  .0297  .0091  .0088  .0099
O4   .15347 .15841  .18631     .01637  .0153  .0158  .0161  .0062  .0050  .0010
OW1  .56588 .16639  .05370      .0214  .0192  .0197  .0279  .0118  .0062  .0075
OW2  .45162 .33483  .79333      .0299  .0246  .0331  .0326  .0147  .0019  .0042
OW3  .50030 .26571 -.06857      .0230  .0190  .0182  .0276  .0062 -.0064  .0010
H11    .508   .159   .0888       .049
H12    .610   .121   .0659       .051
H21    .378   .345   .7951       .055
H22a   .511   .403    .765  .5   .039
H22b   .438   .266    .765  .5   .043
H31    .491   .295  -.1129       .051
H32    .435  .1770  -.0672       .070
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Clinometaborite
 
Demartin F, Gramaccioli C M, Campostrini I
 
The Canadian Mineralogist 49 (2011) 1273-1279
Clinometaborite, natural beta-metaboric acid,
from La Fossa Crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0018577
7.127 8.842 6.773 90 93.21 90 P2_1/a
atom      x       y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
B1   .23416 -.04313 .83071 .0149  .0221  .0106  .0128  .0004  .0078  .0012
B2   .26124  .21091 .97679 .0142  .0190  .0122  .0117  .0000  .0040  .0000
B3   .40077  .16241 .67183 .0146  .0208  .0116  .0119  .0000  .0046  .0011
O1   .21653  .06075 .99463 .0148  .0242  .0084  .0126 -.0021  .0068 -.0018
O2   .35331  .26191 .81577 .0193  .0322  .0110  .0159 -.0040  .0118 -.0021
O3   .35674  .01313 .68317 .0174  .0279  .0100  .0155 -.0009  .0120  .0006
O4   .28810 -.19372 .87931 .0178  .0299  .0091  .0151  .0025  .0091  .0015
O5   .03355 -.04735 .72342 .0184  .0229  .0157  .0169 -.0010  .0048 -.0037
O6   .49777  .21595 .51815 .0202  .0331  .0115  .0172  .0005  .0131  .0024
H1     .012   -.130   .650 .0540
H2    -.068   -.048   .809 .0680
H3     .534    .136   .443 .0350
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Adranosite-(Fe)
 
Mitolo D, Demartin F, Garavelli A, Campostrini I, Pinto D, Gramaccioli C M,
Acquafredda P, Kolitsch U
 
The Canadian Mineralogist 51 (2013) 57-66
Adranosite-(Fe), (NH4)4NaFe2(SO4)4Cl(OH)2, a new ammonium sulfate chloride
from La Fossa Crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0019805
18.261 18.261 11.562 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       .5    .25   .125      .0192  .0145  .0145  .0286      0      0      0
Fe   .30466 .55466   .125 .910 .0139  .0136  .0136  .0145  .0012 -.0016  .0016
Al   .30466 .55466   .125 .090 .0139  .0136  .0136  .0145  .0012 -.0016  .0016
S    .37858 .39769 .13582      .0163  .0183  .0151  .0155  .0028  .0009 -.0005
Cl       .5    .25   .375      .0288  .0290  .0290  .0285  .0006      0      0
N    .32456 .23263 .37804 .973 .0375  .0534  .0281  .0309  .0072  .0050  .0019
K    .32456 .23263 .37804 .027 .0375  .0534  .0281  .0309  .0072  .0050  .0019
O1   .38441 .47904 .11353      .0185  .0164  .0152  .0238  .0012  .0026  .0039
O2   .31686 .36867 .07216      .0344  .0343  .0306  .0382 -.0062 -.0137 -.0099
O3   .36733 .38742 .26199      .0205  .0234  .0206  .0175  .0047  .0040  .0036
O4   .44810 .36554 .10319      .0311  .0310  .0292  .0332  .0174  .0138  .0048
O5   .26100     .5    .25      .0164  .0131  .0167  .0195      0      0  .0075
H1    .3047  .2833  .3920 .973 .1170
H2    .3695  .2355  .3292 .973  .162
H3    .3347  .2077  .4527 .973  .060
H4    .2858  .2040  .3344 .973  .172
H5    .2117     .5    .25       .098
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Fluor-liddicoatite
 
Aurisicchio C, Demartin F, Ottolini L, Pezzotta F
 
European Journal of Mineralogy 11 (1999) 237-242
Homogeneous liddicoatite from Madagascar: a possible
reference material? First EMPA, SIMS and SREF data
Sample: 1
Locality: Madagascar
_database_code_amcsd 0006766
15.880 15.880 7.118 90 90 120 R3m
atom      x      y       z  occ Biso
CaX       0      0   .2339 .483 .643
NaX       0      0   .2339 .412 .643
KX        0      0   .2339 .105 .643
LiY  .93831 .06169   .6289  2/3 .673
AlY  .93831 .06169   .6289  1/3 .673
AlZ  .29730 .26033  .61097      .466
Si   .19208 .19020 -.00105      .377
B    .10932 .89068   .4528       .56
F1    .9887  .0113   .7868 .109 1.24
O1    .9887  .0113   .7868 .127 1.24
OH1   .9887  .0113   .7868 .097 1.24
OH1   .2695 .13475   .5085       .84
O2   .06062 .93938   .4782      1.60
O3   .09253 .18506   .0719       .73
O4    .1849 .09245   .0938       .76
O5   .19663 .18679   .7751       .66
O6   .28586 .28578   .0803       .57
O7   .20966 .27029   .4409       .68
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Fluor-liddicoatite
 
Aurisicchio C, Demartin F, Ottolini L, Pezzotta F
 
European Journal of Mineralogy 11 (1999) 237-242
Homogeneous liddicoatite from Madagascar: a possible
reference material? First EMPA, SIMS and SREF data
Sample: 2
Locality: Madagascar
_database_code_amcsd 0006767
15.882 15.882 7.115 90 90 120 R3m
atom      x      y      z  occ Biso
CaX       0      0  .2361 .452  .66
NaX       0      0  .2361 .435  .66
KX        0      0  .2361  .04  .66
LiY  .93825 .06175  .6308  2/3 .651
AlY  .93825 .06175  .6308  1/3 .651
AlZ  .29725 .26030 .61261      .460
Si   .19207 .19018 .00057      .360
B    .10938 .89062  .4548       .54
F1    .9888  .0112  .7874 .109 1.33
O1    .9888  .0112  .7874 .094 1.33
OH1   .9888  .0112  .7874 .130 1.33
OH1   .2696  .1348  .5099       .86
O2   .06047 .93953  .4800      1.60
O3   .09251 .18502  .0736       .74
O4    .1849 .09245  .0953       .75
O5   .19646 .18665  .7768       .63
O6   .28575 .28560  .0820       .56
O7   .20969 .27035  .4429       .66
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Schiavinatoite
Download hom/schiavinatoite.pdf
Demartin F, Diella V, Gramaccioli C M, Pezzotta F
 
European Journal of Mineralogy 13 (2001) 159-165
Schiavinatoite, (Nb,Ta)BO4, the Nb analogue of behierite
_database_code_amcsd 0006854
6.219 6.219 5.487 90 90 90 I4_1/amd
atom x     y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NbM  0     0     0  .52 .257 .00328 .00328 .00322      0      0      0
TaM  0     0     0  .48 .257 .00328 .00328 .00322      0      0      0
B    0     0    .5       .44   .006   .006   .006      0      0      0
O    0 .1792 .3239       .38  .0075  .0026  .0041      0      0  .0004
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Gramaccioliite-(Y)
 
Orlandi P, Pasero M, Rotiroti N, Olmi F, Demartin F, Moelo Y
 
European Journal of Mineralogy 16 (2004) 171-175
Gramaccioliite-(Y), a new mineral of the crichtonite group from Stura Valley, Piedmont, Italy
Locality: the gneiss of the Hercynian Massif of Argentera at Sambuco, Italy
_database_code_amcsd 0007033
9.186 9.186 9.186 68.82 68.82 68.82 R-3
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb0       0      0      0 .60 .0319  .0283  .0283  .0283 -.0035 -.0035 -.0035
Sr0       0      0      0 .30 .0319  .0283  .0283  .0283 -.0035 -.0035 -.0035
Y1       .5     .5     .5 .48 .0084  .0092  .0092  .0092 -.0033 -.0033 -.0033
Mn1      .5     .5     .5 .34 .0084  .0092  .0092  .0092 -.0033 -.0033 -.0033
Ce1      .5     .5     .5 .12 .0084  .0092  .0092  .0092 -.0033 -.0033 -.0033
U1       .5     .5     .5 .06 .0084  .0092  .0092  .0092 -.0033 -.0033 -.0033
Fe2   .3096  .3096  .3096     .0120  .0116  .0116  .0116 -.0027 -.0027 -.0027
Fe3   .3483  .1260  .0204     .0128  .0130  .0140  .0136 -.0035 -.0040 -.0058
Ti4   .3088  .7192  .1480     .0109  .0119  .0106  .0108 -.0035 -.0012 -.0048
Ti5   .4738  .0807  .6423     .0110  .0096  .0122  .0126 -.0038 -.0020 -.0047
O1     .302   .629   .377      .014
O2     .150   .238   .937      .011
O3     .919   .461   .302      .009
O4     .144   .515   .991      .009
O5     .386   .487   .137      .007
O6     .705   .242   .070      .011
O7    .2149  .2149  .2149      .012
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Monticellite
Download hom/monticellite.pdf
Pilati T, Demartin F, Gramaccioli C M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=51&spage=721
Acta Crystallographica B51 (1995) 721-733
Thermal parameters for minerals of the olivine group:
their implication on vibrational spectra,
thermodynamic functions and transferable force fields
Locality: Crestmore, California, USA
_database_code_amcsd 0019700
11.1098 6.3894 4.8281 90 90 90 Pnma
atom      x     y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1       0     0       0 .88  .0072  .0061  .0056 -.0006 -.0008 -.0016
Fe1       0     0       0 .12  .0072  .0061  .0056 -.0006 -.0008 -.0016
Ca2  .27684   .25 -.02255      .0059  .0063  .0071      0  .0003      0
Si   .08156   .25  .41098      .0062  .0056  .0043      0  .0002      0
O1   .07767   .25  -.2543      .0099  .0101  .0047      0 -.0003      0
O2   .44901   .25   .2460      .0059  .0092  .0069      0 -.0001      0
O3   .14753 .0457   .2733      .0081  .0068  .0075  .0013  .0004  .0002
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Andradite
Download hom/andradite.pdf
Pilati T, Demartin F, Gramaccioli C M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=52&spage=239
Acta Crystallographica B52 (1996) 239-250
Atomic displacement parameters for garnets: A lattice-dynamical evaluation
Locality: Val Malenco, Italy
_database_code_amcsd 0009894
12.0643 12.0643 12.0643 90 90 90 Ia3d
atom      x      y      z  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX    .125      0    .25  .445  .0039  .0065  .0065      0      0  .0013
FeY       0      0      0 .3214  .0041  .0041  .0041 -.0001 -.0001 -.0001
SiZ    .375      0    .25  .283  .0034  .0037  .0037      0      0      0
O    .03932 .04863 .65537  .421  .0053  .0061  .0046  .0004 -.0007  .0001
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Spessartine
Download hom/spessartine.pdf
Gramaccioli C M, Pilati T, Demartin F,
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=58&spage=965
Acta Crystallographica B58 (2002) 965-969
Atomic displacement parameters for spessartine Mn3Al2Si3O12
and their lattice-dynamical interpretation
Locality: Elba Isle, Campo, Italy
_database_code_amcsd 0009927
11.630 11.630 11.630 90 90 90 Ia3d
atom      x      y      z Biso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
AlY       0      0      0 .350 .00443 .00443 .00443 -.00030 -.00030 -.00030
MnX       0    .25   .125 .611 .00923 .00923 .00476  .00174       0       0
SiZ    .375      0    .25 .307 .00350 .00407 .00407       0       0       0
O    .03473 .04789 .65210 .420 .00540 .00620 .00430  .00050 -.00050 -.00040
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Sarrabusite
 
Gemmi M, Campostrini I, Demartin F, Gorelik T E, Gamaccioli C M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=68&spage=15
Acta Crystallographica B68 (2012) 15-23
Structure of the new mineral sarrabusite, Pb5CuCl4(SeO3)4,
solved by manual electron-diffraction tomography
Note: Manual data, this is the prefered structure
Locality: Baccu Locci mine, near Villaputzu, Sardinia, Italy
_database_code_amcsd 0018632
24.917 5.506 14.242 90 101.77 90 C2/c
atom      x     y     z  Uiso
Pb1   .1059 .0639 .1742  .031
Pb2   .2686 .0123 .3721  .031
Pb3       0  .562   .25  .031
Se1   .1626 1.508 .3293  .019
Se2   .0461  .003 .4147  .019
Cu1       0    .5    .5  .020
Cl1   .2971  .490  .456  .037
Cl2   .1203  .507  .534  .037
O1    .1810  .730  .270  .019
O2    .0641  .932  .309  .019
O3    .1886  .247  .285  .019
O4    .0067  .263  .382  .019
O5   -.0173  .807  .404  .019
O6    .1033  .430  .254  .019
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Sarrabusite
 
Gemmi M, Campostrini I, Demartin F, Gorelik T E, Gamaccioli C M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=68&spage=15
Acta Crystallographica B68 (2012) 15-23
Structure of the new mineral sarrabusite, Pb5CuCl4(SeO3)4,
solved by manual electron-diffraction tomography
Note: Automated data
Locality: Baccu Locci mine, near Villaputzu, Sardinia, Italy
_database_code_amcsd 0018633
24.917 5.506 14.242 90 101.77 90 C2/c
atom      x     y     z  Uiso
Pb1   .1079 .0627 .1731 .0333
Pb2   .2680 .0103 .3680 .0333
Pb3       0 .5542   .25 .0333
Se1   .1649 .4985 .3261  .027
Se2   .0445 .0084 .4093  .027
Cu        0    .5    .5  .036
Cl1   .2931  .495 .4599  .035
Cl2   .1017  .499 .5323  .035
O1    .1859  .748 .2764  .026
O2    .0681  .888 .3061  .026
O3    .1944  .252 .2709  .026
O4    .0022  .253 .3816  .026
O5   -.0129  .788 .4094  .026
O6    .0995  .404 .2716  .026
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Soddyite
Download hom/soddyite.pdf
Demartin F, Gramaccioli C M, Pilati T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=48&spage=1
Acta Crystallographica C48 (1992) 1-4
The importance of accurate crystal structure determination
of uranium minerals. II. Soddyite (UO2)2(SiO4)*2H2O
Locality: Democratic Republic of the Congo
_database_code_amcsd 0010268
8.334 11.212 18.668 90 90 90 *Fddd
.125 .125 .125
atom     x     y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U     .375  .375 .04413 .814  .0107  .0100  .0102 -.0039      0      0
Si    .125  .125   .125  .86   .014   .007   .011      0      0      0
O1   .5522 .2862  .0454 1.47   .015   .021   .020   .003   .000   .002
O2   .2243 .2063  .0677 1.27   .018   .015   .016  -.008  -.001   .001
Ow3   .375  .375  .1730  2.3   .030   .039   .018  -.009      0      0
H      .30  .394   .193  4.0
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Paraniite-(Y)
Download hom/paraniitey.pdf
Demartin F, Gramaccioli C M, Pilati T
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=48&spage=1357
Acta Crystallographica C48 (1992) 1357-1359
Structure of a new natural tungstate arsenate, [Ca2Y(AsO4)(WO4)2], structurally
related to scheelite
Locality: Alpine fissures, Pizzo Cervandone area, Ossola Valley, Italy
Note: anisoU's from ICSD
_database_code_amcsd 0010274
5.135 5.135 33.8820 90 90 90 *I4_1/a
0 .25 .125
atom     x      y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca      .5    .25 .04167  .0125  .0136  .0149  .0091  .0035      0      0
Y        0    .25   .125 .00898  .0108  .0108  .0052      0      0      0
As      .5    .75   .125 .00842  .0103  .0103  .0047      0      0      0
W        0    .75 .04679 .01032 .01106 .00951 .01038  .0015      0      0
O1   .2437  .8853  .0160  .0171   .020   .020   .011   .001   .002  -.001
O2   .1559  .4784  .0705  .0158   .015   .019   .013   .000   .000   .002
O3   .3220 -.0340  .0977  .0205   .025   .023   .014   .007   .000   .002
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Benyacarite
Download hom/benyacarite.pdf
Demartin F, Pilati T, Gay H D, Gramaccioli C M
Download zk/vol208/ZK208_57.pdf
Zeitschrift fur Kristallographie 208 (1993) 57-71
The crystal structure of a mineral related to paulkerrite
Locality: granitic pegmatites in Cerro Blanco, Tanti, Cordoba, Argentina
_database_code_amcsd 0011061
10.561 20.585 12.516 90 90 90 Pbca
atom     x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MnM1 .5033  .24517 .23961 .75 .0162  .0166  .0115  .0204 -.0014  .0018  .0017
FeM1 .5033  .24517 .23961 .21 .0162  .0166  .0115  .0204 -.0014  .0018  .0017
MgM1 .5033  .24517 .23961 .04 .0162  .0166  .0115  .0204 -.0014  .0018  .0017
FeM2 .6625 -.00457 .26007 .68 .0123  .0081  .0134  .0155 -.0014  .0007 -.0031
TiM2 .6625 -.00457 .26007 .28 .0123  .0081  .0134  .0155 -.0014  .0007 -.0031
AlM2 .6625 -.00457 .26007 .07 .0123  .0081  .0134  .0155 -.0014  .0007 -.0031
Ti      .5      .5      0     .0128  .0173  .0142  .0070   .000 -.0051  .0002
P1   .4152   .0894  .2940     .0132   .016  .0137  .0100  -.002  -.002 -.0001
P2   .5892   .4027  .1965     .0104  .0074  .0141  .0096  .0016 -.0004  .0005
F    .1434   .5030  .5970 .40  .033   .029   .042   .028   .003  -.001   .002
OH   .1434   .5030  .5970 .60  .033   .029   .042   .028   .003  -.001   .002
OK   .7802   .1481  .9454 .78  .047   .051   .036   .054   .014  -.007   .018
K    .7802   .1481  .9454 .16  .047   .051   .036   .054   .014  -.007   .018
O1   .4054   .1629  .2853      .022   .027   .018   .022   .002   .003   .001
O2   .5333   .0646  .2363      .019   .018   .024   .016   .000   .000   .000
O3   .4174   .0683  .4119      .019   .023   .022   .013   .002  -.001   .001
O4   .2954   .0616  .2402      .018   .014   .021   .019  -.004  -.004   .000
O5   .5939   .3293  .1906      .021   .020   .018   .024   .002  -.003  -.002
O6   .4709   .4261  .2581      .015   .014   .020   .011   .003   .004   .005
O7   .5894   .4307  .0826      .020   .017   .030   .013   .007   .000   .002
O8   .7087   .4261  .2549      .020   .018   .024   .017  -.004  -.005  -.001
O9   .6503   .1869  .1761      .037   .028   .026   .056   .001  -.009  -.008
O10  .4172   .2401  .0779      .031   .037   .025   .031   .005  -.003   .003
O11  .3544   .3044  .3072      .033   .026   .022   .051   .006   .012   .003
O12  .5926   .2500  .3962      .037   .035   .042   .033   .002  -.001   .003
O13  .1624   .5050  .9120      .022   .019   .030   .017  -.004  -.005   .006
O14  .2394   .1405  .0602      .047   .081   .036   .023  -.024  -.018   .007
O15  .0306   .4059  .0091      .053   .061   .047   .052   .006   .019   .004
H9a  .6406   .1483  .1953       .05
H9b    .75   .1816  .1953       .05
H10a .3887   .2832  .0820       .05
H11a .3594   .3495  .3046       .05
H11b .2773   .3163  .3339       .05
H12a .6406   .1992  .4180       .05
H12b .5565     .25  .4727       .05
H13a .6406   .0332  .0566       .05
H13b .7227   .0010  .0293       .05
H14a   .75   .0996  .3887       .05
H14b .6934   .1172  .4707       .05
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Cossaite
 
Demartin F, Gramaccioli C M, Campostrini I, Castellano C
 
Mineralogical Magazine 75 (2011) 2847-2855
Cossaite, (Mg0.5,_)Al6(SO4)6(HSO4)F6*36H2O, a new mineral
from La Fossa crater, Vulcano, Aeolian Islands, Italy
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
Note: H atom in HSO4 group was not located
_database_code_amcsd 0018525
22.010 22.010 9.238 90 90 120 R-3
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg      1/3    2/3    7/6  .5  .0840  .0455  .0455   .161  .0228      0      0
Al   .37501 .87307 .35346     .01662  .0141  .0188  .0161  .0075 -.0001  .0005
S1   .21195 .95870 .16739     .01769  .0189  .0191  .0168  .0108 -.0022 -.0014
S2      1/3    2/3 .69198  .5  .0211  .0195  .0195  .0241  .0098      0      0
O1   .14732 .95419 .22260      .0351  .0236  .0408  .0463  .0202 -.0024 -.0154
O2   .24997 .02178 .07647      .0380  .0471  .0205  .0273  .0026 -.0099  .0042
O3   .19434 .89589 .08023      .0250  .0372  .0232  .0190  .0185  .0017 -.0032
O4   .25714 .96364 .28903      .0287  .0318  .0483  .0164  .0279 -.0056 -.0053
O5      1/3    2/3  .8511  .5  .0560  .0667  .0667  .0344  .0334      0      0
O6   .30686 .71231  .6401  .5  .0349  .0359  .0337  .0431  .0233  .0044  .0063
F    .32848 .79736 .24892      .0319  .0272  .0239  .0378  .0078  .0023 -.0094
Ow1  .45582 .90169 .23929      .0263  .0207  .0250  .0290  .0082  .0092 -.0016
Ow2  .34841 .92446 .23172      .0272  .0369  .0428  .0160  .0304  .0021  .0043
Ow3  .42288 .95598 .46392      .0241  .0280  .0224  .0163  .0085 -.0021 -.0017
Ow4  .40817 .82981 .48384      .0368  .0262  .0502  .0410  .0242  .0059  .0229
Ow5  .29490 .84390 .47033      .0258  .0178  .0326  .0215  .0086  .0052  .0006
Wat6 .34139 .74857  .0290      .0382  .0480  .0469  .0315  .0326 -.0096 -.0120
H1a   .4606  .8681  .1844       .067
H1b   .4992  .9437   .241       .063
H2a   .3579  .9368  .1326       .106
H2b   .3107  .9327   .247       .095
H3a   .4316  .9653  .5639       .060
H3b   .4218  .9988   .454       .073
H4a   .3722  .7927  .5360       .110
H4b   .4516  .8311   .474       .121
H5a   .2577  .7973   .461       .054
H5b   .2925  .8632  .5596       .057
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Dansite-(Mn)
 
Demartin F, Campostrini I, Castellano C, Gramaccioli C M, Russo M
 
Mineralogical Magazine 76 (2012) 2773-2783
D'ansite-(Mn), Na21Mn2+(SO4)10Cl3 and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3,
two new minerals from volcanic fumaroles
Locality: Vesuvius, Naples, Italy
_database_code_amcsd 0019747
15.9291 15.9291 15.9291 90 90 90 I-43d
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1  .88363 .37538 .84843      .0235  .0216  .0241  .0247  .0049  .0034  .0044
Na2       0    .25  .0442       .080   .176   .048  .0154  -.045      0      0
Na3  .07623 .57623 .92377 .873 .0356  .0356  .0356   .356  .0039 -.0039 -.0039
Mn3  .07623 .57623 .92377 .127 .0356  .0356  .0356   .356  .0039 -.0039 -.0039
S1   .01843     .5    .75      .0137  .0114  .0172  .0125      0      0  .0007
S2   .96021 .46021 .03979      .0150  .0150  .0150  .0150  .0011 -.0011 -.0011
O1   -.0337  .4269  .7295      .0270  .0238  .0248  .0326 -.0077 -.0035 -.0044
O2    .0727  .5211  .6784      .0322  .0340  .0305  .0320  .0011  .0210  .0066
O3    .9134  .4767 -.0372      .0479   .068   .045   .031   .023  -.025 -.0081
O4    .9078  .4078  .0923       .085   .085   .085   .085  -.030   .030   .030
Cl        0    .25   .875      .0184  .0191  .0191  .0170      0      0      0
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Dansite-(Fe)
 
Demartin F, Campostrini I, Castellano C, Gramaccioli C M, Russo M
 
Mineralogical Magazine 76 (2012) 2773-2783
D'ansite-(Mn), Na21Mn2+(SO4)10Cl3 and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3,
two new minerals from volcanic fumaroles
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0019748
15.882 15.882 15.882 90 90 90 I-43d
atom       x      y       z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .88098 .37440  .84834      .0243  .0236  .0239  .0252  .0014  .0017  .0024
Na2        0    .25  .04293      .0689   .152  .0371  .0180 -.0320      0      0
Na3   .08027 .58027  .91973 .870 .0454  .0454  .0454  .0454  .0027 -.0027 -.0027
Fe3   .08027 .58027  .91973 .130 .0454  .0454  .0454  .0454  .0027 -.0027 -.0027
S1    .01852     .5     .75      .0171  .0102  .0240  .0172      0      0  .0034
S2    .96103 .46103  .03897      .0164  .0164  .0164  .0164  .0018 -.0018 -.0018
O1   -.03390 .42636  .73325      .0274  .0194  .0323  .0305 -.0101  .0027  .0005
O2    .07233 .51656  .67692      .0372  .0355  .0312  .0449  .0076  .0243  .0132
O3    .91376 .47536 -.03641      .0596  .0887  .0642  .0259  .0365 -.0257 -.0094
O4    .90884 .40884  .09116      .1002  .1002  .1002  .1002 -.0308  .0308  .0308
Cl         0    .25    .875      .0208  .0244  .0244  .0136      0      0      0
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Aluminopyracmonite
 
Demartin F, Castellano C, Campostrini I
 
Mineralogical Magazine 77 (2013) 443-451
Aluminopyracmonite, (NH4)3Al(SO4)3, a new ammonium aluminium sulfate
from La Fossa crater, Vulcano, Aeolian Islands, Italy
Note: z coordinate of Al2 has been changed from 1/6
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0019924
15.0324 15.0324 8.8776 90 90 120 R-3
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
N1   .26073 .09755 .05993       .0259  .0249  .0230  .0297  .0119  .0049 -.0029
H1    .2330  .0949  .0210        .083
H2    .3052  .0405  .0609        .057
H3    .2812  .1340  .0593        .080
H4    .2247  .1034  .1300        .065
Al1     2/3    1/3    1/3      .01316 .01596 .01596  .0076 .00798      0      0
Al2     2/3    1/3    5/6      .01003 .01000 .01000  .0101 .00500      0      0
S1   .52228 .17358 .08077      .01605 .01542 .01439 .01444 .00453 .00068 .00109
O1   .54994 .24610 .04809      .01907  .0173  .0198  .0205 .00907  .0034  .0064
O2a  .41032 .11292 .08097 .673  .0263  .0186  .0213  .0297  .0029  .0048  .0025
O2b  .41553 .13008 .12312 .327  .0351  .0155  .0419  .0354  .0048  .0095  .0153
O3a  .55285 .24001 .21654 .673  .0229  .0250  .0289  .0146  .0134 -.0046 -.0054
O3b  .59127 .21516 .21467 .327  .0250  .0313  .0211  .0146  .0069 -.0048 -.0033
O4a  .57239 .11529 .07087 .673  .0286  .0320  .0224  .0377  .0182  .0050  .0056
O4b  .54211 .08949 .02667 .327  .0301  .0465  .0180  .0284  .0181 -.0088 -.0030
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Therasiaite
 
Demartin F, Castellano C, Campostrini I
 
Mineralogical Magazine 78 (2014) 203-213
Therasiaite, (NH4)3KNa2Fe2+Fe3+(SO4)3Cl5, a new sulfate chloride
from La Fossa Crater, Vulcano, Aeolian islands, Italy
Locality: La Fossa Crater, Vulcano, Aeolian islands, Italy
_database_code_amcsd 0020043
18.284 12.073 9.535 90 108.10 90 Cc
atom      x      y       z   occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Fe1  .61710 .24642  .30691       .01405 .01113  .0145  .0172 -.00246 .00536 -.00070
Fe2  .78831 .16054  .13411       .01475  .0169  .0128  .0152 -.00146 .00578 -.00209
S1   .47523 .07746  .31396       .01514  .0108  .0204  .0138  -.0039  .0031   .0018
S2   .76294 .40549  .28569       .01261  .0113  .0093  .0177  -.0016  .0051  -.0001
S3   .77323 .09989  .46880       .01358  .0183  .0104  .0124   .0026  .0054   .0017
O1   .53705  .1328   .2652        .0272  .0256  .0334  .0284  -.0194  .0170  -.0120
O2    .4079  .1480   .2522   .70  .0559   .020   .065   .080    .021   .011    .038
O3    .4931  .0760   .4714   .70  .0320   .035   .054  .0091   -.022  .0088  -.0037
O4    .4662 -.0346   .2548   .70  .0456   .072   .029   .049   -.033   .038   -.025
O2'   .4038  .0790   .1987   .30   .033
O3'   .4691  .1313    .441   .30   .070
O4'   .5021 -.0326    .328   .30   .084
O5   .70649  .3489   .3467        .0186  .0180  .0189  .0206  -.0069  .0087  -.0006
O6   .80393  .3215   .2249        .0227  .0198  .0217  .0304  -.0018  .0135  -.0104
O7   .81787  .4604   .4110        .0228  .0183  .0187  .0311  -.0070  .0070  -.0123
O8   .72171  .4824   .1702        .0301  .0285  .0226  .0351   .0024  .0041   .0181
O9   .68928  .1269   .4232        .0228  .0182  .0240  .0270   .0033  .0082   .0079
O10  .79577  .0777   .3360        .0306  .0388  .0400  .0173   .0173  .0150   .0066
O11  .81836  .1890   .5545        .0306  .0288  .0229  .0326   .0008 -.0014  -.0085
O12   .7838 -.0009   .5568        .0361  .0471  .0196  .0390   .0059  .0098   .0175
Cl1  .93292 .16126  .19391       .02456  .0175  .0283  .0282   .0027  .0075  -.0037
Cl2  .64268 .17794  .08040       .01930  .0165  .0249  .0174  -.0007  .0066  -.0002
Cl3  .59703 .31622  .51999       .02348  .0263  .0255  .0214  -.0031  .0114  -.0068
Cl4  .76610 .24305 -.11708       .02282  .0233  .0274  .0186  -.0007  .0076   .0035
Cl5  .53540 .38191  .15459       .02331  .0194  .0218  .0264   .0037  .0038   .0008
Na1  .77669 .35490  .62489        .0242  .0283  .0212  .0243   .0031  .0102  -.0028
Na2  .88338 .38624  .05359        .0285  .0268  .0262  .0310  -.0038  .0070   .0064
N1   .62181  .4170  -.1233  .738  .0544  .0537  .0499   .060   .0035  .0177   .0058
H1   .62181  .4170  -.1233 2.952  .0544  .0537  .0499   .060   .0035  .0177   .0058
K1   .62181  .4170  -.1233  .262  .0544  .0537  .0499   .060   .0035  .0177   .0058
N2   .62577  .0736   .7045  .839  .0370  .0381  .0240  .0415  -.0065  .0016   .0053
H2   .62577  .0736   .7045 3.356  .0370  .0381  .0240  .0415  -.0065  .0016   .0053
K2   .62577  .0736   .7045  .161  .0370  .0381  .0240  .0415  -.0065  .0016   .0053
N3   .91055 -.0961   .3440  .677  .0451  .0410  .0486  .0492   .0047  .0192   .0064
H3   .91055 -.0961   .3440 2.708  .0451  .0410  .0486  .0492   .0047  .0192   .0064
K3   .91055 -.0961   .3440  .323  .0451  .0410  .0486  .0492   .0047  .0192   .0064
K4   .94411 .31507  .46801        .0336  .0306  .0398  .0268   .0090  .0035  -.0015
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Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 54
View in amc, download in amc

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