American Mineralogist Crystal Structure Database

356 matching records for this search.

CaSO4
 
Lager G A, Armbruster T, Rotella F J, Jorgensen J D, Hinks D G
Download am/vol69/AM69_910.pdf
American Mineralogist 69 (1984) 910-918
A crystallographic study of the low-temperature dehydration products of gypsum
CaSO4*2H2O: hemihydrate CaSO4*0.50H2O, and gamma-CaSO4
Note: gamma-CaSO4
Locality: synthetic
_database_code_amcsd 0019837
6.9694 6.9694 6.3033 90 90 120 P6_222
atom     x     y     z Biso
Ca      .5     0     0 0.99
S       .5     0    .5 1.17
O    .4458 .1347 .3578 1.44
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Cordierite
Download hom/cordierite.pdf
Armbruster T
Download am/vol71/AM71_746.pdf
American Mineralogist 71 (1986) 746-757
Role of Na in the structure of low-cordierite: A single-crystal X-ray study
Sample: from Alpe Sponda, Central Alps, Switzerland
_database_code_amcsd 0001017
17.060 9.759 9.322 90 90 90 Cccm
atom        x       y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O11    .24614 -.10433 .35857      .0118  .0086  .0094 -.0005  .0029 -.0009
O16    .06196 -.41577 .34876      .0074  .0113  .0094 -.0008  .0000 -.0033
O13   -.17344 -.30866 .35804      .0100  .0105  .0095  .0016 -.0011 -.0026
O26    .04328 -.24612      0      .0059  .0163  .0196 -.0021      0      0
O21    .12039  .18225      0      .0119  .0127  .0187  .0058      0      0
O23    .16356 -.07844      0      .0136  .0065  .0192 -.0031      0      0
Al11      .25     .25 .25010 .92  .0083  .0068  .0078  .0012      0      0
Be11      .25     .25 .25010 .08  .0083  .0068  .0078  .0012      0      0
Si16        0      .5    .25      .0063  .0072  .0062      0      0      0
Si21   .19177  .07870      0      .0062  .0050  .0074  .0002      0      0
Si23  -.13562  .23649      0      .0056  .0058  .0076 -.0005      0      0
Al26   .05051  .30825      0      .0058  .0062  .0068  .0005      0      0
Mg     .33632       0    .25  .7  .0086  .0112  .0112  .0002      0      0
Fe     .33632       0    .25  .3  .0086  .0112  .0112  .0002      0      0
NaCh0       0       0      0 .25   .033   .022   .049  .0030      0      0
OHCh1       0       0    .25  .6   .109   .054   .054      0      0      0
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Cordierite
Download hom/cordierite.pdf
Armbruster T
Download am/vol71/AM71_746.pdf
American Mineralogist 71 (1986) 746-757
Role of Na in the structure of low-cordierite: A single-crystal X-ray study
Sample: from Kemio Island, Finland
_database_code_amcsd 0001018
17.065 9.797 9.293 90 90 90 Cccm
atom        x       y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O11    .24458 -.10606 .35763      .0135  .0095  .0106  .0001  .0041 -.0001
O16    .06148 -.41548 .34870      .0096  .0115  .0096 -.0013  .0010 -.0034
O13   -.17377 -.30681 .35715      .0116  .0118  .0102  .0011 -.0017 -.0035
O26    .04344 -.24302      0      .0066  .0167  .0203 -.0017      0      0
O21    .11723  .17903      0      .0124  .0128  .0214  .0057      0      0
O23    .16260 -.07703      0      .0150  .0070  .0221 -.0035      0      0
Al11      .25     .25 .25007  .8  .0080  .0070  .0077  .0010      0      0
Be11      .25     .25 .25007  .2  .0080  .0070  .0077  .0010      0      0
Si16        0      .5    .25      .0068  .0075  .0067      0      0      0
Si21   .19092  .07963      0      .0063  .0058  .0087  .0003      0      0
Si23  -.13639  .23546      0      .0060  .0063  .0091 -.0006      0      0
Al26   .04994  .30859      0      .0059  .0064  .0077  .0008      0      0
Mg     .33488       0    .25 .38  .0057  .0125  .0091  .0001      0      0
Fe     .33488       0    .25 .55  .0057  .0125  .0091  .0001      0      0
Li     .33488       0    .25 .07  .0057  .0125  .0091  .0001      0      0
NaCh0       0       0      0 .47   .028   .020   .047  .0000      0      0
OHCh1       0       0    .25  .8   .088   .050   .033      0      0      0
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Cordierite
Download hom/cordierite.pdf
Armbruster T
Download am/vol71/AM71_746.pdf
American Mineralogist 71 (1986) 746-757
Role of Na in the structure of low-cordierite: A single-crystal X-ray study
Sample: from a pelitic schist, south-central Maine, USA (Ferry)
_database_code_amcsd 0001019
17.056 9.783 9.335 90 90 90 Cccm
atom       x       y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O11   .24549 -.10446 .35842      .0121  .0083  .0073 -.0006  .0029 -.0006
O16   .06140 -.41540 .34868      .0078  .0120  .0081 -.0019  .0002 -.0036
O13  -.17273 -.30701 .35842      .0096  .0107  .0071  .0025 -.0018 -.0019
O26   .04256 -.24250      0      .0059  .0161  .0189 -.0013      0      0
O21   .11916  .18157      0      .0138  .0121  .0179  .0065      0      0
O23   .16287 -.07747      0      .0147  .0075  .0188 -.0037      0      0
Al11     .25     .25 .25018 .92  .0087  .0078  .0053  .0007      0      0
Be11     .25     .25 .25018 .08  .0087  .0078  .0053  .0007      0      0
Si16       0      .5    .25      .0066  .0073  .0047      0      0      0
Si21  .19140  .07894      0      .0054  .0048  .0056  .0003      0      0
Si23 -.13524  .23542      0      .0049  .0057  .0054 -.0011      0      0
Al26  .05052  .30935      0      .0048  .0063  .0055  .0006      0      0
Mg    .33680       0    .25 .53  .0059  .0069  .0087  .0002      0      0
Fe    .33680       0    .25 .29  .0059  .0069  .0087  .0002      0      0
Li    .33680       0    .25 .18  .0059  .0069  .0087  .0002      0      0
NaCh0      0       0      0 .36   .024   .016   .041  .0020      0      0
OHCh1      0       0    .25 .85   .123   .059   .035      0      0      0
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Cordierite
Download hom/cordierite.pdf
Armbruster T
Download am/vol71/AM71_746.pdf
American Mineralogist 71 (1986) 746-757
Role of Na in the structure of low-cordierite: A single-crystal X-ray study
Sample: from Haddam, Connecticut, USA
_database_code_amcsd 0001020
17.054 9.759 9.324 90 90 90 Cccm
atom        x       y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O11    .24592 -.10438 .35850      .0120  .0080  .0083 -.0004  .0035 -.0007
O16    .06187 -.41574 .34885      .0083  .0102  .0081 -.0014  .0003 -.0032
O13   -.17331 -.30849 .35792      .0094  .0102  .0086  .0011 -.0017 -.0028
O26    .04315 -.24496      0      .0062  .0143  .0190 -.0016      0      0
O21    .11975  .18176      0      .0121  .0114  .0181  .0061      0      0
O23    .16350 -.07847      0      .0144  .0059  .0185 -.0035      0      0
Al11      .25     .25 .25011 .92  .0076  .0061  .0061  .0010      0      0
Be11      .25     .25 .25011 .08  .0076  .0061  .0061  .0010      0      0
Si16        0      .5    .25      .0060  .0066  .0048      0      0      0
Si21   .19179  .07870      0      .0055  .0045  .0061  .0002      0      0
Si23  -.13563  .23635      0      .0051  .0052  .0063 -.0006      0      0
Al26   .05052  .30856      0      .0051  .0058  .0057  .0006      0      0
Mg     .33622       0    .25 .66  .0067  .0093  .0085  .0000      0      0
Fe     .33622       0    .25 .29  .0067  .0093  .0085  .0000      0      0
Li     .33622       0    .25 .05  .0067  .0093  .0085  .0000      0      0
NaCh0       0       0      0 .27   .024   .011   .041  .0010      0      0
OHCh1       0       0    .25 .75   .128   .066   .049      0      0      0
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Hydrogarnet
 
Lager G A, Armbruster T, Faber J
Download am/vol72/AM72_756.pdf
American Mineralogist 72 (1987) 756-765
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
Sample: T = 100 K
_database_code_amcsd 0001104
12.5389 12.5389 12.5389 90 90 90 Ia-3d
atom     x     y     z  B(1,1)  B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca    .125     0   .25  .00134  .00088  .00088       0       0 -.00001
Al       0     0     0  .00050   .0005   .0005 -.00013 -.00013 -.00013
O    .0284 .0525 .6401  .00082  .00121  .00084 -.00010 -.00023 -.00024
D    .1521 .0899 .7995  .00211  .00497  .00820 -.00196 -.00175  .00262
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Hydrogarnet
 
Lager G A, Armbruster T, Faber J
Download am/vol72/AM72_756.pdf
American Mineralogist 72 (1987) 756-765
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
Sample: T = 200 K
_database_code_amcsd 0001105
12.5530 12.5530 12.5530 90 90 90 Ia-3d
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca    .125     0   .25 .00142 .00117 .00117       0       0       0
Al       0     0     0 .00074 .00074 .00074 -.00016 -.00016 -.00016
O    .0284 .0523 .6399 .00105 .00144 .00107 -.00008 -.00019 -.00020
D    .1523 .0904 .7986 .00222 .00519 .00890 -.00215 -.00149  .00235
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Hydrogarnet
 
Lager G A, Armbruster T, Faber J
Download am/vol72/AM72_756.pdf
American Mineralogist 72 (1987) 756-765
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
Sample: T = 300 K
_database_code_amcsd 0001106
12.5695 12.5695 12.5695 90 90 90 Ia-3d
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca    .125     0   .25 .00172 .00149 .00149       0       0 -.00029
Al       0     0     0 .00094 .00094 .00094 -.00080 -.00080 -.00080
O    .0288 .0522 .6402 .00197 .00183 .00120 -.00019 -.00004 -.00063
D    .1517 .0913 .7985 .00293 .00635 .01098 -.00268 -.00165  .00249
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Hydrogarnet
 
Lager G A, Armbruster T, Faber J
Download am/vol72/AM72_756.pdf
American Mineralogist 72 (1987) 756-765
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
Sample: T = 300 K, X-ray 1, with H
_database_code_amcsd 0001107
12.565 12.565 12.565 90 90 90 Ia-3d
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca     .125      0    .25 .00169 .00115 .00114       0       0  .00023
Al        0      0      0 .00103 .00103 .00103 -.00016 -.00016 -.00016
O    .02797 .05260 .63958 .00166 .00193 .00139 -.00025 -.00042 -.00037
H     .1723  .0931  .7989 .00522 .00421 .00717  .00355  .00413  .00490
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Hydrogarnet
 
Lager G A, Armbruster T, Faber J
Download am/vol72/AM72_756.pdf
American Mineralogist 72 (1987) 756-765
Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3
Sample: T = 300 K, X-ray 2, without H
_database_code_amcsd 0001108
12.565 12.565 12.565 90 90 90 Ia-3d
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca    .125     0   .25 .00171 .00114 .00114       0       0  .00032
Al       0     0     0 .00106 .00106 .00106 -.00008 -.00008 -.00008
OH   .0286 .0528 .6398 .00185 .00181 .00129 -.00030 -.00012 -.00045
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Izoklakeite
Download hom/izoklakeite.pdf
Armbruster T, Hummel W
Download am/vol72/AM72_821.pdf
American Mineralogist 72 (1987) 821-831
(Sb,Bi,Pb) ordering in sulfosalts: Crystal-structure refinement of a Bi-rich
izoklakeite
_database_code_amcsd 0001112
34.221 37.933 4.063 90 90 90 Pnnm
atom      x      y  z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .04827 .03469 .5   .6 1.43   .019   .022   .013  -.003      0      0
Pb1  .04827 .03469 .5   .4 1.43   .019   .022   .013  -.003      0      0
Sb2  .04388 .13345  0   .1 1.23   .015   .017   .015   .000      0      0
Bi2  .04388 .13345  0  .54 1.23   .015   .017   .015   .000      0      0
Pb2  .04388 .13345  0  .36 1.23   .015   .017   .015   .000      0      0
Pb3  .04165 .23059 .5      1.77   .028   .025   .014  -.001      0      0
Sb4  .04744 .35911  0  .45 2.02   .022   .030   .025   .000      0      0
Bi4  .04744 .35911  0  .33 2.02   .022   .030   .025   .000      0      0
Pb4  .04744 .35911  0  .22 2.02   .022   .030   .025   .000      0      0
Sb5  .04168 .46960  0  .37  4.0   .066   .064   .023  -.039      0      0
Bi5  .04168 .46960  0 .378  4.0   .066   .064   .023  -.039      0      0
Pb5  .04168 .46960  0 .252  4.0   .066   .064   .023  -.039      0      0
Pb6  .15005 .09886 .5      1.45   .018   .021   .016  -.002      0      0
Sb7  .14483 .19814  0  .22 1.37   .018   .022   .011   .001      0      0
Bi7  .14483 .19814  0  .47 1.37   .018   .022   .011   .001      0      0
Pb7  .14483 .19814  0  .31 1.37   .018   .022   .011   .001      0      0
Pb8  .13525 .30089 .5      2.20   .036   .027   .021  -.007      0      0
Pb9  .13874 .41790 .5      2.07   .031   .026   .021   .008      0      0
Pb10 .25127 .06784  0      1.54   .022   .023   .014  -.003      0      0
Sb11 .25315 .16123 .5  .05 1.50   .020   .020   .015   .000      0      0
Bi11 .25315 .16123 .5  .57 1.50   .020   .020   .015   .000      0      0
Pb11 .25315 .16123 .5  .38 1.50   .020   .020   .015   .000      0      0
Sb12 .24304 .25901  0  .27 1.32   .015   .020   .015  -.001      0      0
Bi12 .24304 .25901  0  .44 1.32   .015   .020   .015  -.001      0      0
Pb12 .24304 .25901  0  .29 1.32   .015   .020   .015  -.001      0      0
Pb13 .24578 .36087 .5      2.43   .022   .040   .030   .004      0      0
Sb14 .24619 .46486  0  .23 1.37   .017   .019   .016   .000      0      0
Bi14 .24619 .46486  0  .46 1.37   .017   .019   .016   .000      0      0
Pb14 .24619 .46486  0  .31 1.37   .017   .019   .016   .000      0      0
Bi15 .37498 .02710  0   .6 2.05   .030   .027   .021  -.004      0      0
Pb15 .37498 .02710  0   .4 2.05   .030   .027   .021  -.004      0      0
Pb16 .36226 .13691  0      1.80   .029   .022   .017   .000      0      0
Pb17 .36614 .24655  0      2.29   .039   .028   .020   .005      0      0
Sb18 .35015 .40773  0  .09 1.62   .023   .021   .012  -.002      0      0
Bi18 .35015 .40773  0  .55 1.62   .023   .021   .012  -.002      0      0
Pb18 .35015 .40773  0  .36 1.62   .023   .021   .012  -.002      0      0
Pb19 .35019 .50372 .5      1.42   .019   .022   .013   .001      0      0
Sb20 .45829 .08472 .5       2.0   .007   .042   .026   .002      0      0
Sb21 .45635 .19443 .5  .38 2.18   .025   .034   .024  -.001      0      0
Bi21 .45635 .19443 .5  .37 2.18   .025   .034   .024  -.001      0      0
Pb21 .45635 .19443 .5  .25 2.18   .025   .034   .024  -.001      0      0
Pb22 .43874 .33025  0      2.33   .025   .041   .023   .004      0      0
Sb23 .44998 .43673 .5  .23 1.51   .020   .022   .016   .000      0      0
Bi23 .44998 .43673 .5  .46 1.51   .020   .022   .016   .000      0      0
Pb23 .44998 .43673 .5  .31 1.51   .020   .022   .016   .000      0      0
Cu24  .3336  .3235 .5  .65  1.8   .030   .022   .019   .017      0      0
Fe24  .3336  .3235 .5  .35  1.8   .030   .022   .019   .017      0      0
S1        0      0  0       3.8
S2   -.0033  .1012 .5       2.0
S3    .4989  .3107 .5       1.0
S4    .0484  .3135 .5       2.1
S5    .0514  .4184 .5       2.4
S6    .0976  .0641  0       1.7
S7    .0903  .1656 .5       1.9
S8    .1006  .2534  0       1.3
S9    .1203  .3617  0       1.7
S10   .1178  .4738  0       1.6
S11   .1964  .0365 .5       1.9
S12   .1997  .1271  0       1.4
S13   .1881  .2253 .5       2.2
S14   .2040  .3164  0       1.4
S15   .2077  .4078  0       1.3
S16   .2057  .4950 .5       2.3
S17   .2951  .1048 .5       1.6
S18   .2939  .1888  0       1.2
S19   .2894  .2754 .5       2.3
S20   .3135  .3484  0       1.6
S21   .3023  .4352 .5       1.8
S22   .3861  .0811 .5       1.3
S23   .3821  .1890 .5       1.7
S24   .3910  .2927 .5       1.2
S25   .4008  .3827 .5       2.3
S26   .4052  .4738  0       2.1
S27   .4542  .0281  0       2.1
S28   .4520  .1335  0       2.7
S29   .4519  .2402  0       1.6
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Antarctica
_database_code_amcsd 0001149
10.086 10.086 14.325 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0      0    .25 .91  .0255  .0255   .031 .01275      0      0
FeA     1/3    2/3    .25 .01  .0054  .0054  .0107  .0027      0      0
MgA     1/3    2/3    .25 .99  .0054  .0054  .0107  .0027      0      0
Si1  .24821 .35359 .39206 .86  .0086  .0099  .0077  .0055  .0015  .0017
Al1  .24821 .35359 .39206 .14  .0086  .0099  .0077  .0055  .0015  .0017
Fe2      .5     .5    .25 .01  .0091  .0091  .0068  .0072      0      0
Al2      .5     .5    .25 .99  .0091  .0091  .0068  .0072      0      0
O1    .1229  .4079      0       .026   .020  .0072   .011      0      0
O2    .2166  .2847  .1320       .028   .035  .0228  .0244 -.0017 -.0048
O3    .1398  .4934  .1790      .0138  .0155  .0117  .0087 -.0037 -.0049
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Norway
_database_code_amcsd 0001150
10.104 10.104 14.306 90 90 120 P6/mcc
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC       0     0   .25 .90   .029   .029   .031  .0145      0      0
FeA    1/3   2/3   .25 .16   .007   .007   .009  .0035      0      0
MgA    1/3   2/3   .25 .84   .007   .007   .009  .0035      0      0
Si1  .2501 .3554 .3921 .86  .0084  .0100  .0058  .0046  .0010  .0010
Al1  .2501 .3554 .3921 .14  .0084  .0100  .0058  .0046  .0010  .0010
Fe2     .5    .5   .25 .03  .0091  .0091  .0068  .0072      0      0
Al2     .5    .5   .25 .97  .0091  .0091  .0068  .0072      0      0
O1   .1238 .4090     0       .025   .017   .009   .004      0      0
O2   .2196 .2911 .1327       .029   .043   .021   .030  -.005  -.004
O3   .1383 .4936 .1789       .016   .016   .012   .010  -.003  -.005
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Eifel-B93
_database_code_amcsd 0001151
10.071 10.071 14.303 90 90 120 P6/mcc
atom     x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC       0     0    .25 .48   .029   .029   .028  .0145      0      0
FeA    1/3   2/3    .25 .67  .0068  .0068  .0105  .0034      0      0
MgA    1/3   2/3    .25 .33  .0068  .0068  .0105  .0034      0      0
Si1  .2466 .3538 .39217 .85  .0113  .0137  .0100  .0063  .0018  .0006
Al1  .2466 .3538 .39217 .15  .0113  .0137  .0100  .0063  .0018  .0006
Fe2     .5    .5    .25 .08   .029   .029  .0177   .026      0      0
Al2     .5    .5    .25 .92   .029   .029  .0177   .026      0      0
O1   .1252 .4085      0       .026   .024   .010   .010      0      0
O2   .2208 .2878  .1323       .032   .036   .029   .027   .006   .001
O3   .1416 .4949  .1790       .022   .023  .0140   .015  -.002  -.002
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Eifel-Nickenich
_database_code_amcsd 0001152
10.078 10.078 14.319 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0      0    .25 .69   .030   .030   .033   .015      0      0
FeA     1/3    2/3    .25 .01  .0053  .0053  .0098 .00265      0      0
MgA     1/3    2/3    .25 .99  .0053  .0053  .0098 .00265      0      0
Si1  .24734 .35333 .39204 .85  .0094  .0107  .0080  .0060  .0016  .0017
Al1  .24734 .35333 .39204 .15  .0094  .0107  .0080  .0060  .0016  .0017
Fe2      .5     .5    .25 .08  .0163  .0163  .0091  .0137      0      0
Al2      .5     .5    .25 .92  .0163  .0163  .0091  .0137      0      0
O1    .1237  .4071      0       .027   .022  .0079   .012      0      0
O2    .2176  .2851  .1318       .027   .033  .0245  .0238 -.0001 -.0025
O3   .1410   .4937  .1787      .0153  .0169  .0120  .0102 -.0036 -.0048
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Japan-Shimizu
_database_code_amcsd 0001153
10.145 10.145 14.289 90 90 120 P6/mcc
atom      x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0     0    .25 .74  .0307  .0307   .034 .01535      0      0
FeA     1/3   2/3    .25 .56  .0072  .0072  .0099  .0036      0      0
MgA     1/3   2/3    .25 .44  .0072  .0072  .0099  .0036      0      0
Si1  .24750 .3507  .3919 .87  .0088  .0105  .0068  .0055  .0013  .0013
Al1  .24750 .3507  .3919 .13  .0088  .0105  .0068  .0055  .0013  .0013
Fe2      .5    .5    .25 .06  .0102  .0102  .0063  .0073      0      0
Al2      .5    .5    .25 .94  .0102  .0102  .0063  .0073      0      0
O1    .1198 .4044      0      .0278  .0214  .0086  .0118      0      0
O2    .2145 .2833 .13159      .0261  .0336  .0228  .0233 -.0011 -.0036
O3    .1373 .4904 .17887      .0164  .0176  .0120  .0106 -.0028 -.0049
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Japan-Hayasaki
_database_code_amcsd 0001154
10.150 10.150 14.286 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0      0    .25 .76   .031   .031   .034  .0155      0      0
FeA     1/3    2/3    .25 .58  .0066  .0066  .0097  .0033      0      0
MgA     1/3    2/3    .25 .42  .0066  .0066  .0097  .0033      0      0
Si1  .24738 .35055 .39187 .86   .088  .0105  .0069  .0056  .0014  .0014
Al1  .24738 .35055 .39187 .14   .088  .0105  .0069  .0056  .0014  .0014
Fe2      .5     .5    .25 .07  .0105  .0105  .0069  .0080      0      0
Al2      .5     .5    .25 .93  .0105  .0105  .0069  .0080      0      0
O1    .1198  .4041      0       .027   .019  .0080   .010      0      0
O2    .2144  .2830  .1319       .025   .035  .0233  .0239 -.0011 -.0036
O3    .1371  .4905  .1789      .0159  .0167  .0123  .0098 -.0030 -.0048
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Sardinia
_database_code_amcsd 0001155
10.127 10.127 14.288 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0      0    .25 .75   .032   .032   .035   .016      0      0
FeA     1/3    2/3    .25 .41  .0068  .0068  .0090  .0034      0      0
MgA     1/3    2/3    .25 .59  .0068  .0068  .0090  .0034      0      0
Si1  .24725 .35136 .39189 .86  .0093  .0115  .0068  .0060  .0014  .0015
Al1  .24725 .35136 .39189 .14  .0093  .0115  .0068  .0060  .0014  .0015
Fe2      .5     .5    .25 .06  .0116  .0116  .0061  .0089      0      0
Al2      .5     .5    .25 .94  .0116  .0116  .0061  .0089      0      0
O1    .1207  .4049      0       .027   .021   .007   .010      0      0
O2    .2152  .2833  .1316       .027   .035  .0223   .024 -.0015 -.0035
O3    .1383  .4913  .1787      .0163  .0177  .0124  .0102 -.0034 -.0054
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Osumilite
Download hom/osumilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_585.pdf
American Mineralogist 73 (1988) 585-594
Crystal chemistry of double-ring silicates: Structural, chemical, and optical
variation in osumilites
Sample: Oregon
_database_code_amcsd 0001156
10.137 10.137 14.308 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KC        0      0    .25 .69   .030   .030   .032   .015      0      0
FeA     1/3    2/3    .25 .51  .0073  .0073  .0100 .00365      0      0
MgA     1/3    2/3    .25 .49  .0073  .0073  .0100 .00365      0      0
Si1  .24775 .35119 .39208 .86  .0099  .0118  .0077  .0062  .0012  .0011
Al1  .24775 .35119 .39208 .14  .0099  .0118  .0077  .0062  .0012  .0011
Fe2      .5     .5    .25 .06  .0139  .0139   .079  .0107      0      0
Al2      .5     .5    .25 .94  .0139  .0139   .079  .0107      0      0
O1    .1204  .4061      0       .026   .023  .0081   .012      0      0
O2    .2159  .2851  .1313      .0260   .034  .0236  .0232 -.0004 -.0018
O3    .1375  .4909 .17918      .0160  .0184  .0122  .0105 -.0020 -.0041
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Sugilite
Download hom/sugilite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_595.pdf
American Mineralogist 73 (1988) 595-600
Crystal chemistry of double-ring silicates: Structures of sugilite and
brannockite
Note: x-coordinate of Na has been corrected
_database_code_amcsd 0001157
10.009 10.009 14.006 90 90 120 P6/mcc
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K         0      0    .25      .0164  .0164  .0196  .0082      0      0
Fe      1/3    2/3    .25 .83  .0047  .0047  .0046 .00235      0      0
Al      1/3    2/3    .25 .17  .0047  .0047  .0046 .00235      0      0
Li       .5     .5    .25       .017   .017   .016   .011      0      0
Si   .23633 .35620 .38678      .0066  .0071  .0057  .0036  .0005  .0006
O1    .1383  .3972      0       .019   .019  .0062  .0081      0      0
O2    .2232  .2774  .1377      .0130  .0155  .0161  .0104  .0005  .0007
O3    .1665  .5091 .17032      .0106  .0091  .0117  .0045 -.0013 -.0035
Na      1/3    2/3  .0134 .49  .0175  .0175   .026 .00875      0      0
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Brannockite
Download hom/brannockite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_595.pdf
American Mineralogist 73 (1988) 595-600
Crystal chemistry of double-ring silicates: Structures of sugilite and
brannockite
_database_code_amcsd 0001158
10.002 10.002 14.263 90 90 120 P6/mcc
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K         0      0    .25  .0157  .0157  .0017 .00785      0      0
Sn      1/3    2/3    .25  .0046  .0046  .0045  .0023      0      0
Li       .5     .5    .25   .019   .019   .008   .015      0      0
Si   .23866 .35649 .39057  .0038  .0041  .0029  .0022  .0006  .0011
O1    .1318  .3977      0   .019   .016   .003   .008      0      0
O2    .2237  .2807  .1342  .0087  .0128  .0134  .0081  .0006  .0004
O3    .1598  .5038  .1726  .0077  .0050  .0072  .0033 -.0013 -.0036
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Brannockite
Download hom/brannockite.pdf
Armbruster T, Oberhansli R
Download am/vol73/AM73_595.pdf
American Mineralogist 73 (1988) 595-600
Crystal chemistry of double-ring silicates: Structures of sugilite and
brannockite
Sample: small domain
_database_code_amcsd 0001159
10.002 10.002 14.263 90 90 120 P6/mcc
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0     0   .25   .017   .017   .021  .0085      0      0
Sn     1/3   2/3   .25  .0039  .0039  .0090 .00195      0      0
Li      .5    .5   .25   .014   .014   .015   .007      0      0
Si   .2384 .3564 .3905  .0033  .0036  .0058  .0017  .0006  .0007
O1   .1313 .3971     0   .020   .020   .008   .008      0      0
O2   .2234 .2800 .1351   .007   .011   .016   .007  .0000  -.001
O3   .1592 .5040 .1733   .005   .005   .008   .001  -.001  -.002
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Andradite
Download hom/andradite.pdf
Lager G A, Armbruster T, Rotella F J, Rossman G R
Download am/vol74/AM74_840.pdf
American Mineralogist 74 (1989) 840-851
OH substitution in garnets: X-ray and neutron diffraction, infrared, and
geometric-modeling studies
sample SB-1
_database_code_amcsd 0001252
12.057 12.057 12.057 90 90 90 Ia-3d
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125      0.0075 0.0075 0.0048  .0015      0      0
FeY       0      0      0 .841 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002
AlY       0      0      0 .159 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002
Si     .375      0    .25 .960 0.0035 0.0038 0.0038      0      0      0
O    .03923 .04842 .65500      0.0066 0.0075 0.0064  .0001  .0002  .0001
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Andradite
Download hom/andradite.pdf
Lager G A, Armbruster T, Rotella F J, Rossman G R
Download am/vol74/AM74_840.pdf
American Mineralogist 74 (1989) 840-851
OH substitution in garnets: X-ray and neutron diffraction, infrared, and
geometric-modeling studies
sample SB-2
_database_code_amcsd 0001253
12.085 12.085 12.085 90 90 90 Ia-3d
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125      0.0079 0.0079 0.0049  .0021      0      0
FeY       0      0      0 .752 0.0046 0.0046 0.0046  .0002  .0002  .0002
AlY       0      0      0 .248 0.0046 0.0046 0.0046  .0002  .0002  .0002
Si     .375      0    .25 .915 0.0021 0.0028 0.0028      0      0      0
O    .03880 .04845 .65454      0.0090 0.0072 0.0068 -.0008  .0015 -.0006
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Andradite
Download hom/andradite.pdf
Lager G A, Armbruster T, Rotella F J, Rossman G R
Download am/vol74/AM74_840.pdf
American Mineralogist 74 (1989) 840-851
OH substitution in garnets: X-ray and neutron diffraction, infrared, and
geometric-modeling studies
sample SB-3
_database_code_amcsd 0001254
12.106 12.106 12.106 90 90 90 Ia-3d
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX      0    .25   .125      0.0086 0.0086 0.0055  .0024      0      0
FeY      0      0      0 .798 0.0052 0.0052 0.0052  .0004  .0004  .0004
AlY      0      0      0 .202 0.0052 0.0052 0.0052  .0004  .0004  .0004
Si    .375      0    .25 .860 0.0026 0.0030 0.0030      0      0      0
O    .0387 .04860 .65441      0.0102 0.0083 0.0077 -.0008  .0017 -.0007
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Hibschite
Download hom/hibschite.pdf
Lager G A, Armbruster T, Rotella F J, Rossman G R
Download am/vol74/AM74_840.pdf
American Mineralogist 74 (1989) 840-851
OH substitution in garnets: X-ray and neutron diffraction, infrared, and
geometric-modeling studies
_database_code_amcsd 0001255
12.010 12.010 12.010 90 90 90 Ia-3d
atom      x      y      z  occ Biso
CaX       0    .25   .125      0.47
AlY       0      0      0      0.66
SiY    .375      0    .25 .767 0.30
O    .03561 .04653 .64957      0.64
D     .0965  .0520  .6600 .233 1.71
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Albite
Download hom/albite.pdf
Armbruster T, Burgi H B, Kunz M, Gnos E, Bronnimann S, Lienert C
Download am/vol75/AM75_135.pdf
American Mineralogist 75 (1990) 135-140
Variation of displacement parameters in structure refinements of low albite
Locality: Roc Tourne, France
_database_code_amcsd 0001285
8.137 12.785 7.1583 94.26 116.60 87.71 C-1
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
Al1o .00887 .16846 .20805  .0074  .0068  .0061 -.00086 .00310 .00045
Si1m .00375 .82051 .23737 .00679 .00646 .00552  .00111 .00299 .00080
Si2o .69162 .11021 .31466 .00612 .00547 .00729 -.00023 .00247 .00040
Si2m .68129 .88190 .36076 .00602 .00554 .00744  .00063 .00280 .00090
Na   .26799 .98865  .1465  .0136  .0471  .0315  -.0050  .0084 -.0219
OA1   .0049 .13103  .9666  .0164  .0122  .0074  -.0002  .0067  .0014
OA2  .59176 .99756  .2804  .0074  .0056  .0119   .0003  .0033  .0033
OBo   .8123 .10966  .1901  .0117  .0130  .0162  -.0040  .0093 -.0017
OBm   .8200 .85101  .2587  .0134  .0179  .0216   .0046  .0129  .0020
OCo  .01288 .30238  .2706  .0103  .0076  .0150  -.0020  .0052 -.0009
OCm  .02329 .69368  .2291  .0101  .0071  .0145   .0022  .0034  .0012
ODo  .20780 .10896  .3890  .0120  .0129  .0080   .0024  .0013  .0015
ODm   .1840 .86817  .4362  .0140  .0140  .0084  -.0026 -.0002 -.0006
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Melilite
 
Armbruster T, Rothlisberger F, Seifert F
Download am/vol75/AM75_847.pdf
American Mineralogist 75 (1990) 847-858
Layer topology, stacking variation and site distortion in melilite-related
compounds in the system CaO-ZnO-GeO2-SiO2
high-temperature polymorph
Ca2ZnGe2O7
_database_code_amcsd 0001314
7.950 7.950 5.186 90 90 90 P-42_1m
atom      x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX   .3320  .1680 .5038  0.049  0.049 0.0141  0.038 0.0001 -.0001
Zn1       0      0     0 0.0196 0.0196 0.0092      0      0      0
Ge2  .14206 .35794 .9531 0.0152 0.0152 0.0109 0.0002 0.0040 -.0040
O1       .5      0  .181   0.11   0.11  0.006  -0.09      0      0
O2    .1400  .3600  .277  0.042  0.042  0.012  0.025 -0.002  0.002
O3     .088   .179  .783   0.20  0.042  0.031 -0.075  0.061 -0.026
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Melilite
 
Armbruster T, Rothlisberger F, Seifert F
Download am/vol75/AM75_847.pdf
American Mineralogist 75 (1990) 847-858
Layer topology, stacking variation and site distortion in melilite-related
compounds in the system CaO-ZnO-GeO2-SiO2
low-temperature polymorph
Ca2ZnGe2O7
_database_code_amcsd 0001315
8.020 7.995 15.506 90 89.47 90 P2_1
atom      x     y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
ZnA1  .7385 .9354  .1543     0.0147 0.0153 0.0123 -.0005 0.0018 0.0020
ZnA2  .2553 .4237  .1646     0.0212 0.0153 0.0122 0.0001 0.0023 -.0007
GeA3  .3928 .7837  .1464     0.0145 0.0097 0.0081 0.0001 0.0019 -.0019
GeA4  .6120 .2840  .1913     0.0197 0.0223 0.0103 -.0016 0.0047 -.0021
GeA5  .8869 .5788  .1836     0.0205 0.0150 0.0052 0.0017 0.0011 -.0013
GeA6  .1028 .0643  .1508     0.0119 0.0141 0.0071 0.0001 -.0003 0.0005
ZnB1  .2668 .7644  .5085     0.0153 0.0145 0.0121 -.0005 0.0024 0.0022
GeB2  .3875 .4077  .4721     0.0178 0.0129 0.0088 0.0012 0.0034 0.0003
GeB3  .8930 .6183  .5169     0.0128 0.0146 0.0052 -.0005 -.0008 -.0002
Caa1  .4168 .0996  .0004      0.041  0.055  0.012  -.031  0.000  0.009
Caa2  .0814 .7646 -.0052      0.047  0.058  0.013 -0.037  0.002 -0.006
Cab1  .4042 .0684  .3308      0.031  0.026  0.012  0.012  0.012  0.007
Cab2  .6011 .6316  .3373      0.026  0.034  0.015  0.017  0.010  0.013
Cab3  -.002  .346  .3297 .61  0.091  0.087  0.047  0.039  0.023  0.043
Cab4a  .125  .757  .3254 .37  0.027  0.022  0.006 -0.015  0.008 -0.002
Cab4b  .172  .696   .331 .41    .06   0.18  0.041  -0.01 -0.007  -0.03
Cab5a  .866  .936  .3437 .52  0.035  0.027  0.009 -0.003  0.005 -0.004
Cab5b  .834   .01   .332 .35    .11   0.17   0.03  -0.05   0.01  -0.02
OA1    .562  .858  .0848      0.030   0.09  0.009 -0.033  0.004 -0.006
OA2    .104  .061  .2612      0.029  0.049  0.001  0.008  0.000 -0.002
OA3    .077  .541  .2297      0.027  0.054  0.009  0.021  0.002 -0.005
OA4    .241  .920  .1034        .09   0.08 .01510   0.07 -0.004 -0.012
OA5    .353  .602   .096       0.13  0.018  0.029 -0.034   0.04 -0.012
OA6    .401  .797  .2578      0.028  0.017  0.011  0.006 -0.001  0.002
OA7    .420  .329  .2393      0.030   0.18  0.026   0.05  0.012   0.04
OA8    .168  .247  .0980       0.14  0.023  0.023 -0.040 -0.021  0.012
OA9    .811  .762  .2343      0.062  0.033  0.010  0.028  0.003  0.004
OA10   .748  .438  .2338      0.059  0.049 .01510 -0.038  0.007 -0.005
OA11   .670  .100  .2435       0.11  0.025  0.019  0.008  0.032 -0.004
OA12   .624  .281  .0802      0.053   0.08  0.008 -0.036  0.008 -0.012
OA13   .881  .581  .0719      0.043  0.037 .01500 -0.013  0.007  0.000
OA14   .931  .012  .0906      0.030   0.14  0.024 -0.045 -0.007  0.024
OB1    .113  .136  .5934      0.024  0.029 .01500 -0.002 -0.002 -0.001
OB2    .601  .908  .4157      0.023  0.030  0.009  0.005  0.008 -0.003
OB3    .183  .940  .4316      0.072  0.025  0.008  0.025  0.009  0.004
OB4    .344  .602   .423       0.09  0.019  0.025  0.017  0.029  0.009
OB5    .235  .274  .4315       0.07   0.07 .01500  -0.05  0.001  0.002
OB6    .916  .162  .4345      0.020  0.053  0.009  0.011 -0.002 -0.015
OB7    .567  .352  .4174      0.030   0.13  0.011  0.043  0.004  0.012
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Melilite
 
Armbruster T, Rothlisberger F, Seifert F
Download am/vol75/AM75_847.pdf
American Mineralogist 75 (1990) 847-858
Layer topology, stacking variation and site distortion in melilite-related
compounds in the system CaO-ZnO-GeO2-SiO2
low-temperature polymorph
Ca2ZnGe1.25Si.75O7
_database_code_amcsd 0001316
9.112 7.900 9.380 90 114.03 90 P2_1/n
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn1  .82867 .09678 .11477      0.0081 0.0101 0.0100 0.0001 0.0044 0.0010
Ge2  .87207 .45559 .20899 .734 0.0061 0.0061 0.0061      0 .00250      0
Si2  .87207 .45559 .20899 .266 0.0061 0.0061 0.0061      0 .00250      0
Ge3  .96891 .76878 .07667 .521 0.0059 0.0059 0.0059      0 .00240      0
Si3  .96891 .76878 .07667 .479 0.0059 0.0059 0.0059      0 .00240      0
Ca4   .4574  .2821  .0282      0.0087 0.0107 0.0071 0.0024 0.0026 0.0006
Ca5   .2891  .5654  .2014      0.0120 0.0244 0.0092 0.0100 0.0043 0.0014
O1    .0094  .5682  .1572      0.0102 0.0115 0.0137 0.0009 0.0053 0.0024
O2    .6321  .0625  .1343      0.0104 0.0179 0.0142 0.0030 0.0071 0.0081
O3    .6915  .4557  .0501      0.0086 0.0112 0.0084 -.0001 0.0033 0.0005
O4    .9672 -.0987  .2191      0.0116 0.0085 0.0077 0.0016 0.0035 0.0001
O5    .8564  .1810 -.0651      0.0120 0.0164 0.0103 0.0014 0.0055 0.0044
O6    .9545  .2625  .2764      0.0145 0.0117 0.0073 -.0023 0.0009 -.0005
O7    .2959  .7292  .4207      0.0122 0.0186 0.0134 -.0010 0.0047 -.0039
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Melilite
 
Armbruster T, Rothlisberger F
Download am/vol75/AM75_963.pdf
American Mineralogist 75 (1990) 963-969
Crystal growth and structures of mixed-anion silicates-germanates:
Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2
sample Ca5Ge2.23Si.77O11
_database_code_amcsd 0001318
10.912 8.695 11.000 90 96.87 90 C2/m
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge1   .5606     0 .2709 .73 0.0045 0.0125 0.0081      0 0.0001      0
Si1   .5606     0 .2709 .27 0.0045 0.0125 0.0081      0 0.0001      0
Ge2   .8106     0 .4631 .81 0.0094 0.0059 0.0068      0 -.0009      0
Si2   .8106     0 .4631 .19 0.0094 0.0059 0.0068      0 -.0009      0
Ge3   .7947     0 .0177 .69 0.0044 0.0079 0.0083      0 -.0002      0
Si3   .7947     0 .0177 .31 0.0044 0.0079 0.0083      0 -.0002      0
Ca1  -.0162     0 .2497     0.0060 0.0292 0.0077      0 -.0008      0
Ca2   .2701 .1876 .2436     0.0092 0.0073 0.0167 -.0020 -.0043 0.0010
Ca3       0 .2890     0     0.0161 0.0298 0.0113      0 0.0050      0
Ca4      .5 .1768    .5     0.0212 0.0208 0.0233      0 -.0023      0
O1    .4187     0 .3234      0.005  0.016 0.014       0  0.001      0
O2    .8536 .1540 .1035      0.010  0.012 0.012  -0.002 -0.001 -0.002
O3    .8701 .1546 .3925      0.011  0.008 0.014  -0.002      0  0.003
O4    .8570     0 .8795      0.017  0.016 0.014       0  0.007      0
O5    .6490     0 .4208      0.010  0.018 0.009       0  0.000      0
O6    .1648     0 .3813      0.004  0.023 0.012       0 -0.002      0
O7    .8594    .5 .0267      0.013  0.012 0.050       0  0.007      0
O8    .5889 .8281 .2070      0.016  0.032 0.020   0.011 -0.008 -0.012
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Melilite
 
Armbruster T, Rothlisberger F
Download am/vol75/AM75_963.pdf
American Mineralogist 75 (1990) 963-969
Crystal growth and structures of mixed-anion silicates-germanates:
Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2
sample Na2Ca6Si4O15
_database_code_amcsd 0001319
5.525 17.413 14.489 90 90.57 90 P2_1/c
atom      x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .7174 .43889  .4516 .37      0.0216 0.0115 0.0135 0.0015 -.0053 0.0001
Ca1   .7174 .43889  .4516 .63      0.0216 0.0115 0.0135 0.0015 -.0053 0.0001
Na2   .2481  .2755  .1549 .68      0.0295 0.0122 0.0154 0.0022 0.0052 0.0034
Ca2   .2481  .2755  .1549 .32      0.0295 0.0122 0.0154 0.0022 0.0052 0.0034
Na3   .2274  .6503  .2985          0.0220 0.0154 0.0224 0.0002 0.0036 -.0061
Ca1   .2446 .74221 .98536          0.0089 0.0083 0.0112 0.0006 0.0008 0.0008
Ca2   .1948 .56255 .09917          0.0098 0.0146 0.0080 0.0004 0.0001 0.0026
Ca3   .7049 .73337 .12063          0.0129 0.0103 0.0103 0.0000 0.0008 0.0001
Ca4   .2888 .56823 .85372          0.0155 0.0122 0.0099 -.0014 -.0003 0.0024
Ca5   .2538 .44438 .29060          0.0098 0.0089 0.0079 0.0004 0.0006 0.0012
Si1   .7302 .59724 .98371          0.0066 0.0064 0.0061 0.0002 0.0000 0.0003
Si2   .2044 .80792 .21690          0.0105 0.0086 0.0054 0.0000 0.0001 -.0006
Si3   .7257 .57795  .2677          0.0066 0.0063 0.0060 -.0006 0.0003 0.0004
Si4   .7812 .61555  .4710          0.0092 0.0069 0.0070 0.0002 0.0003 -.0007
O1    .6865  .5639  .3805           0.017 0.0128 0.0057 -.0052 0.0012 -.0010
O2    .4700  .6346  .0073          0.0072 0.0117  0.019 0.0032 0.0037 0.0016
O3    .4800  .5464  .2202          0.0083 0.0135 0.0106 -.0018 -.0019 0.0014
O4   -.0622  .6581  .0163          0.0097 0.012 5 0.017 -.0029 -.0009 -.0038
O5    .2598  .4171  .1272           0.024  0.013 0.0072 0.0001 0.0008 -.0007
O6    .0556  .8563  .9557           0.013  0.016  0.018 0.0042 -.0006 0.0003
O7    .2902  .7382  .1509           0.019  0.018  0.012 0.0045 0.0014 -.0055
O8   -.0437  .5287  .2342          0.0098  0.019  0.012 0.0055 0.0013 0.0020
O9    .3571  .6132  .6975           0.016  0.016  0.013 0.0083 0.0009 -.0004
O10   .2245  .4832  .9643          0.0151 0.0099  0.013 0.0018 -.0006 0.0028
O11a   .217  .7118  .8282 .52  0.8
O11d   .282  .7111  .8259 .48  0.9
O12   .6014  .8128  .9865           0.020  0.021  0.024 -.0112 -.0041 0.0094
O13   .9175  .8248  .2009          0.0113 0.0110  0.023 0.0010 -.0011 -.0003
O14   .7703  .6680  .2539           0.029 0.0088  0.014 -.0050 -.0019 0.0021
O15a   .199  .4506  .4493 .38  0.5
O15b   .268  .4492  .4495 .62  1.1
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Clinoptilolite-Na
Download hom/clinoptilolitena.pdf
Armbruster T, Gunter M E
Download am/vol76/AM76_1872.pdf
American Mineralogist 76 (1991) 1872-1883
Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
U.S.A.: A single-crystal X-ray study at 100 K
sample name: natural
_database_code_amcsd 0001429
17.640 17.940 7.405 90 116.53 90 C2/m
atom       x      y      z occ Biso
Na1    .1543      0  .6688     4.45
Na1"    .254      0   .843     3.95
Ca2    .4592      0   .804 .37  1.8
Ca2'      .5 -.0295     .5 .44  5.8
Ca21    .466      0   .739 .10  4.2
K3      .743      0   .072 .07  1.6
K3'        0      0      0 .26  4.0
Mg4        0      0     .5 .04 3.95
Al1    .1796  .1703  .0941 .21  .80
Si1    .1796  .1703  .0941 .79  .80
Al2    .2884  .0899  .5006 .39  .83
Si2    .2884  .0899  .5006 .61  .83
Al3    .2926  .3096  .2848 .18  .81
Si3    .2926  .3096  .2848 .82  .81
Al4    .0642  .2990  .4097 .16  .86
Si4    .0642  .2990  .4097 .84  .86
Al5        0  .2139      0 .16  .89
Si5        0  .2139      0 .84  .89
O1     .3039      0  .5437     2.06
O2     .2307  .1198  .6116     1.93
O3     .1818  .1550 -.1170     2.01
O4     .2390  .1073  .2541     1.77
O5         0  .3268     .5     2.10
O6     .0823  .1599  .0666     1.44
O7     .3735  .2655  .4534     2.49
O8     .0072  .2672  .1833     1.95
O9     .2110  .2542  .1787     1.65
O10    .1155  .3723  .3963     1.84
OH11   .2237     .5  -.001      3.7
OH12   .0841      0   .875 .60 11.9
OH13   .0778  .4196  .9672     4.89
OH14       0     .5     .5      5.9
OH15  -.0262  .0899   .508 .40  8.1
OH16   .0941      0   .272 .69  6.0
OH16'   .423   .458   .645 .19 7.27
OH17    .058   .042   .705 .15  4.3
OH18    .045      0   .085 .11 3.95
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Clinoptilolite-Na
Download hom/clinoptilolitena.pdf
Armbruster T, Gunter M E
Download am/vol76/AM76_1872.pdf
American Mineralogist 76 (1991) 1872-1883
Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
U.S.A.: A single-crystal X-ray study at 100K
sample name: dehyd1
_database_code_amcsd 0001430
17.628 17.902 7.403 90 116.52 90 C2/m
atom       x      y      z occ Biso
Na1    .1496      0  .6672 .74  2.9
Na1'    .181      0   .682 .32 2.37
Ca2    .4596      0  .8057 .33 1.46
Ca21   .4646      0   .743 .12  2.5
K3     .7430      0   .075 .07  1.8
Mg4        0      0     .5 .08 3.95
Al1   .17953 .17019  .0971 .21 .737
Si1   .17953 .17019  .0971 .79 .737
Al2   .28884 .08997  .5011 .39  .77
Si2   .28884 .08997  .5011 .61  .77
Al3   .29244 .30966  .2845 .18 .743
Si3   .29244 .30966  .2845 .82 .743
Al4   .06395 .29883  .4090 .16 .788
Si4   .06395 .29883  .4090 .84 .788
Al5        0  .2133      0 .16  .81
Si5        0  .2133      0 .84  .81
O1     .3047      0  .5443     1.96
O2     .2307  .1197  .6117     1.84
O3     .1811  .1546 -.1179     1.91
O4     .2400  .1077  .2545     1.71
O5         0  .3267     .5     2.04
O6     .0825  .1593  .0677     1.38
O7     .3729  .2651  .4532     2.41
O8     .0068  .2667  .1831     1.85
O9     .2105  .2547  .1764     1.50
O10    .1147  .3724  .3938     1.72
OH11   .2239     .5 -.0027     3.29
OH12   .0833      0   .871 .56 13.4
OH13   .0779  .4193  .9672     4.67
OH14       0     .5     .5      5.7
OH15  -.0264  .0893   .509 .33  7.3
OH16   .0940      0   .276 .70  5.3
OH16'   .424   .542   .643 .18 7.87
OH17   .0582  .0393   .706 .17  3.3
OH18    .043      0   .080 .10 3.95
Download AMC data (View Text File)
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Clinoptilolite-Na
Download hom/clinoptilolitena.pdf
Armbruster T, Gunter M E
Download am/vol76/AM76_1872.pdf
American Mineralogist 76 (1991) 1872-1883
Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
U.S.A.: A single-crystal X-ray study at 100K
sample name: dehyd2
_database_code_amcsd 0001431
17.607 17.692 7.412 90 116.84 90 C2/m
atom      x      y      z  occ  Biso
Na1    .138      0  .6700  .12  3.95
Na1'  .1838      0  .7263  .70   5.2
Ca2   .4663      0  .7626 .386  2.60
K3     .743      0   .057  .05   1.1
Mg4       0      0     .5  .05  3.95
Al1  .17980 .16754  .0937  .21  .986
Si1  .17980 .16754  .0937  .79  .986
Al2  .29307 .09038  .5050  .39 1.021
Si2  .29307 .09038  .5050  .61 1.021
Al3  .28906 .31107  .2783  .18  .989
Si3  .28906 .31107  .2783  .82  .989
Al4  .06393 .29480  .4088  .16 1.020
Si4  .06393 .29480  .4088  .84 1.020
Al5       0 .20784      0  .16   .99
Si5       0 .20784      0  .84   .99
O1    .3106      0  .5496       2.93
O2    .2366  .1182  .6206       2.83
O3    .1828  .1489 -.1186       2.30
O4    .2434  .1078  .2592       1.93
O5        0  .3208     .5       3.14
O6    .0829  .1536  .0641       1.61
O7    .3678  .2660  .4506       3.21
O8    .0081  .2613  .1844       2.35
O9    .2079  .2548  .1620       1.58
O10   .1101  .3721  .3899       2.23
OH11  .2185     .5  -.006        6.4
OH12  .0741      0   .873  .40   5.8
OH13  .0757  .4150  .9591  .58   8.1
OH13'  .053     .5   .952  .43  18.3
OH14      0     .5     .5        7.8
OH15  -.024   .095   .501  .06  3.95
OH16   .092      0   .307  .24   4.8
OH16'  .422   .537   .603  .17  10.8
OH17   .059   .035   .669  .07  3.95
OH18   .106      0   .114  .08  3.95
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Clinoptilolite-Na
Download hom/clinoptilolitena.pdf
Armbruster T, Gunter M E
Download am/vol76/AM76_1872.pdf
American Mineralogist 76 (1991) 1872-1883
Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
U.S.A.: A single-crystal X-ray study at 100K
sample name: dehyd3
_database_code_amcsd 0001432
17.576 17.580 7.403 90 116.97 90 C2/m
atom      x     y      z occ Biso
Na1'  .1914     0  .7517 .66  3.8
Na1"   .254     0   .843 .12 3.95
Ca2   .4697     0  .7577 .33  3.2
K3    .7447     0   .059 .18 3.29
Al1   .1805 .1657  .0945 .21 1.20
Si1   .1805 .1657  .0945 .79 1.20
Al2   .2960 .0903  .5090 .39 1.28
Si2   .2960 .0903  .5090 .61 1.28
Al3   .2873 .3121  .2750 .18 1.25
Si3   .2873 .3121  .2750 .82 1.25
Al4   .0638 .2917  .4088 .16 1.30
Si4   .0638 .2917  .4088 .84 1.30
Al5       0 .2045      0 .16 1.20
Si5       0 .2045      0 .84 1.20
O1    .3160     0  .5558      3.7
O2    .2406 .1167  .6279     3.66
O3    .1853 .1459 -.1156     2.53
O4    .2448 .1072  .2630     2.26
O5        0 .3166     .5      4.5
O6    .0834 .1506  .0626     1.84
O7    .3667 .2684  .4494     3.93
O8    .0087 .2580  .1849     2.91
O9    .2073 .2538  .1580     1.81
O10   .1081 .3701  .3880     2.83
OH11   .204    .5  -.033 .72  8.5
OH12  .0789     0   .868 .47  5.8
OH13   .080 .4147   .953 .62 20.2
OH13'  .028    .5   .930 .38 19.7
OH14      0    .5     .5     12.2
OH15   .050   .04    .56 .03 3.95
OH16   .097     0   .337 .15  5.6
OH16'  .418  .536    .58 .17 13.8
OH18   .108     0   .119 .12 3.95
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Clinoptilolite-Na
Download hom/clinoptilolitena.pdf
Armbruster T, Gunter M E
Download am/vol76/AM76_1872.pdf
American Mineralogist 76 (1991) 1872-1883
Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon,
U.S.A.: A single-crystal X-ray study at 100K
sample name: dehyd4
_database_code_amcsd 0001433
17.00 16.66 7.350 90 116.44 90 C2/m
atom     x      y      z occ Biso
Na1" .2977      0   .940 .60  4.0
Ca2'    .5 -.0295     .5 .44  5.8
K3'      0      0      0 .26  4.0
Al1  .1834  .1513  .0852 .21 1.63
Si1  .1834  .1513  .0852 .79 1.63
Al2  .3251  .0914  .5100 .39 1.53
Si2  .3251  .0914  .5100 .61 1.53
Al3  .2571  .3239  .2433 .18 1.73
Si3  .2571  .3239  .2433 .82 1.73
Al4  .0722  .2567  .4332 .16 1.51
Si4  .0722  .2567  .4332 .84 1.51
Al5      0  .1864      0 .16 1.58
Si5      0  .1864      0 .84 1.58
O1   .3678      0   .539      2.3
O2   .2992  .1110  .6971      2.6
O3   .2110  .1269 -.0940      2.7
O4   .2403  .0989  .2845      2.6
O5       0  .2279     .5      4.6
O6   .0790  .1287  .0128      2.2
O7   .3389  .2941  .4522      3.2
O8   .0337  .2451  .1915      3.5
O9   .1966  .2472  .1233      2.4
O10  .0925  .3517  .4787     2.71
OH19  .088   .468   .840 .37  7.9
OH20  .597     .5   .227 .19 3.95
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Columbite-(Fe)
Download hom/columbitefe.pdf
Wenger M, Armbruster T, Geiger C A
Download am/vol76/AM76_1897.pdf
American Mineralogist 76 (1991) 1897-1904
Cation distribution in partially ordered columbite from the Kings Mountain
pegmatite, North Carolina
sample NCP5, T = 100 K
_database_code_amcsd 0001435
14.189 5.727 5.120 90 90 90 Pbcn
atom      x      y     z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NbA       0  .3328   .25 .346  1.25  .0155  .0165  .0154      0  .0007      0
TaA       0  .3328   .25 .115  1.25  .0155  .0165  .0154      0  .0007      0
FeA       0  .3328   .25 .539  1.25  .0155  .0165  .0154      0  .0007      0
NbB  .16456 .17114 .7473 .578 1.057  .0157  .0131  .0114 -.0003  .0002  .0007
TaB  .16456 .17114 .7473 .192 1.057  .0157  .0131  .0114 -.0003  .0002  .0007
FeB  .16456 .17114 .7473 .230 1.057  .0157  .0131  .0114 -.0003  .0002  .0007
O1    .0920   .110  .076       1.15   .016   .012   .015  -.002  -.001   .001
O2    .4216   .117  .090       1.10   .015   .013   .014   .000   .001  -.004
O3    .7560  .1191  .084       1.15   .017   .012   .015   .002   .003  -.002
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Columbite-(Fe)
Download hom/columbitefe.pdf
Wenger M, Armbruster T, Geiger C A
Download am/vol76/AM76_1897.pdf
American Mineralogist 76 (1991) 1897-1904
Cation distribution in partially ordered columbite from the Kings Mountain
pegmatite, North Carolina
SAMPLE ncp1, T = 293 K
_database_code_amcsd 0001436
14.221 5.727 5.102 90 90 90 Pbcn
atom      x     y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NbA       0 .3327   .25 .271 1.25 0.0090 0.0115 0.0105      0  0.001      0
TaA       0 .3327   .25 .091 1.25 0.0090 0.0115 0.0105      0  0.001      0
FeA       0 .3327   .25 .638 1.25 0.0090 0.0115 0.0105      0  0.001      0
NbB  .16391 .1725 .7462 .614  .49 0.0049 0.0076 0.0062 -.0002  .0000  0.001
TaB  .16391 .1725 .7462 .205  .49 0.0049 0.0076 0.0062 -.0002  .0000  0.001
FeB  .16391 .1725 .7462 .181  .49 0.0049 0.0076 0.0062 -.0002  .0000  0.001
O1    .0941  .107  .072       0.7
O2    .4211  .117  .090       0.4
O3    .7577  .120  .082       0.6
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Armenite
Download hom/armenite.pdf
Armbruster T, Czank M
Download am/vol77/AM77_422.pdf
American Mineralogist 77 (1992) 422-430
H2O ordering and superstructures in armenite, BaCa2Al6Si9O30.2H2O: A
single-crystal X-ray and TEM study
sample from Remigny, Quebec, Canada
_database_code_amcsd 0001458
13.874 18.660 10.697 90 90 90 Pnna
atom      x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
BaC     .25      0  .0052          0.0233 0.0105 0.0100 0.0007      0      0
CaA   .2714 -.1679 -.4990          0.0251 0.0101 0.0092 -.0014 0.0000 0.0000
Al11    .75      0  .4977      .78
Si12  .2461    .75    .75  .5  0.6
Al12  .2461    .75    .75  .5  0.6
Si13  .2456    .75    .25  .5  1.0
Al13  .2456    .75    .25  .5  1.0
Si21  .1161 -.0435 -.2914      .77
Si22  .3879  .1237  .2113  .5  .80
Al22  .3879  .1237  .2113  .5  .80
Si23  .3826 -.1209 -.2052  .5  .84
Al23  .3826 -.1209 -.2052  .5  .84
Si24  .1137 -.1655 -.0802  .5  .71
Al24  .1137 -.1655 -.0802  .5  .71
Si25  .1149  .1630  .0859  .5  .81
Al25  .1149  .1630  .0859  .5  .81
Si26  .6104  .0404  .7050      .77
WatB -.0523 -.1748  -.507           0.024  0.037  0.037  0.001  0.003  0.022
O31   .3134 -.2678  -.623      1.0
O32   .3131 -.1779  -.288      0.9
O33   .1823 -.0618  -.413      0.7
O34   .1813 -.2620  -.381      0.9
O35   .1790 -.1795  -.699      1.1
O36   .3257 -.0570  -.582      1.1
O21    .137 -.0988  -.180      2.1
O22   .3588  .1337   .061      1.3
O23   .3571 -.1264  -.052      1.7
O24    .138  .0955   .184      2.0
O25    .360  .0376   .243      2.1
O26   .8554 -.0347   .238      1.4
O11    .003  .1396  .7588      1.3
O12    .502  .9557  .3300      1.3
O13    .501  .3097  .5873      1.2
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Spinelloid
 
Ross C R, Armbruster T, Canil D
Download am/vol77/AM77_507.pdf
American Mineralogist 77 (1992) 507-511
Crystal structure refinement of a spinelloid in the system Fe3O4-Fe2SiO4
_database_code_amcsd 0001459
5.867 8.917 8.362 90 90 90 Pmma
atom     x     y     z occ  Uiso
Fe1    .75 .1659 .2495     .0047
Fe2     .5     0     0     .0062
Fe3     .5 .3333    .5     .0052
Fe4    .75    .5 .2185     .0038
Fe1    .25     0 .3764 .84 .0050
Si1    .25     0 .3764 .16 .0050
Fe2    .25 .3255 .1321 .60 .0050
Si2    .25 .3255 .1321 .40 .0050
O1   .5046     0 .2477     .0113
O2     .25 .1715 .0031     .0110
O3     .25 .1694 .5010     .0092
O4   .4951 .3287 .2513     .0109
O5     .25    .5 .0280     .0134
O6     .25    .5 .5250     .0071
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py100-Alm0 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001460
11.441 11.441 11.441 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
MgX       0    .25   .125 .00506 .00506 .00274 .00119       0      0
AlY       0      0      0 .00210 .00210 .00210 .00000  .00000 .00000
SiZ    .375      0    .25 .00166 .00192 .00192      0       0      0
O    .03292 .05067 .65333 .00313 .00370 .00252 .00043 -.00062 .00000
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py80-Alm20 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001461
11.458 11.458 11.458 90 90 90 Ia-3d
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX       0    .25   .125  .8 0.0043 0.0043 0.0021  .0000      0      0
FeX       0    .25   .125  .2 0.0043 0.0043 0.0021      0      0      0
AlY       0      0      0     0.0016 0.0016 0.0016 -.0002 -.0002 -.0002
SiZ    .375      0    .25     0.0015 0.0020 0.0020      0      0      0
O    .03295 .05062 .65326     0.0037 0.0034 0.0024 0.0001 -.0005 0.0001
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py60-Alm40 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001462
11.471 11.471 11.471 90 90 90 Ia-3d
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX       0    .25   .125  .6 0.0043 0.0043 0.0016 0.0004      0      0
FeX       0    .25   .125  .4 0.0043 0.0043 0.0016 0.0004      0      0
AlY       0      0      0     0.0014 0.0014 0.0014 -.0001 -.0001 -.0001
SiZ    .375      0    .25     0.0009 0.0015 0.0015      0      0      0
O    .03327 .05031 .65291     0.0024 0.0031 0.0023 0.0005 -.0009 -.0002
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Almandine
Download hom/almandine.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py20-Alm80 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001463
11.502 11.502 11.502 90 90 90 Ia-3d
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX      0   .25  .125  .2 0.0034 0.0034 0.0011 0.0001      0      0
FeX      0   .25  .125  .8 0.0034 0.0034 0.0011 0.0001      0      0
AlY      0     0     0     0.0020 0.0020 0.0020 -.0012 -.0012 -.0012
SiZ   .375     0   .25     0.0025 0.0023 0.0023      0      0      0
O    .0335 .0499 .6530     0.0034 0.0035 0.0025 0.0002 -.0005 -.0005
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Almandine
Download hom/almandine.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py0-Alm100 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001464
11.512 11.512 11.512 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeX       0    .25   .125 .00335 .00335 .00129 .00026      0      0
AlY       0      0      0 .00151 .00151 .00151 .00006 .00006 .00006
SiZ    .375      0    .25  .0012 .00141 .00141      0      0      0
O    .03395 .04943 .65268  .0028  .0032  .0024  .0006 -.0007  .0000
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py100-Alm0 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001465
11.452 11.452 11.452 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX       0    .25   .125 0.0104 0.0104 0.0045 0.0031      0      0
AlY       0      0      0 0.0031 0.0031 0.0031  .0000  .0000  .0000
SiZ    .375      0    .25 .00245 .00296 .00296      0      0      0
O    .03290 .05034 .65330 0.0048 0.0059 0.0036 0.0009 -.0011 -.0002
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py80-Alm20 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001466
11.473 11.473 11.473 90 90 90 Ia-3d
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX       0    .25   .125  .8 0.0099 0.0099 0.0041 0.0017      0      0
FeX       0    .25   .125  .2 0.0099 0.0099 0.0041 0.0017      0      0
AlY       0      0      0     0.0029 0.0029 0.0029 0.0001 0.0001 0.0001
SiZ    .375      0    .25     0.0026 0.0029 0.0029      0      0      0
O    .03313 .05019 .65329     0.0053 0.0056 0.0038 0.0010 -.0011 0.0002
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Pyrope
Download hom/pyrope.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py60-Alm40 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001467
11.485 11.485 11.485 90 90 90 Ia-3d
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX       0    .25   .125  .6 0.0095 0.0095 0.0045 0.0015      0      0
FeX       0    .25   .125  .4 0.0095 0.0095 0.0045 0.0015      0      0
AlY       0      0      0     0.0032 0.0032 0.0032  .0000  .0000  .0000
SiZ    .375      0    .25     0.0027 0.0032 0.0032      0      0      0
O    .03337 .04986 .65306     0.0050 0.0065 0.0040 0.0009 -.0009 -.0001
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Almandine
Download hom/almandine.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py20-Alm80 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001468
11.516 11.516 11.516 90 90 90 Ia-3d
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX      0   .25  .125  .2 0.0081 0.0081 0.0037 0.0005      0      0
FeX      0   .25  .125  .8 0.0081 0.0081 0.0037 0.0005      0      0
AlY      0     0     0     0.0034 0.0034 0.0034 -.0008 -.0008 -.0008
SiZ   .375     0   .25     0.0031 0.0041 0.0041      0      0      0
O    .0339 .0491 .6529     0.0048 0.0072 0.0049 0.0006 -.0014 -.0001
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Almandine
Download hom/almandine.pdf
Armbruster T, Geiger C A, Lager G A
Download am/vol77/AM77_512.pdf
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py0-Alm100 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001469
11.525 11.525 11.525 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeX       0    .25   .125 .00747 .00747 .00261 .00088      0      0
AlY       0      0      0 .00267 .00267 .00267 0.0001  .0001  .0001
SiZ    .375      0    .25 0.0017 .00240 .00240      0      0      0
O    .03401 .04901 .65278 0.0042 0.0057 0.0033 0.0013 -.0013 -.0004
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Clinoptilolite-Ca
 
Armbruster T
Download am/vol78/AM78_260.pdf
American Mineralogist 78 (1993) 260-264
Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
Sample Natural
Data obtained from the ICSD
_database_code_amcsd 0001547
17.622 17.895 7.399 90 116.45 90 C2/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)
Si1  .1793 .1696  .0977   .8       .0096  .0149  .0100 -.0004  .0047  .0011
Al1  .1793 .1696  .0977   .2       .0096  .0149  .0100 -.0004  .0047  .0011
Si2  .2861 .0893  .4979   .7       .0123  .0101  .0124  .0005  .0057  .0002
Al2  .2861 .0893  .4979   .3       .0123  .0101  .0124  .0005  .0057  .0002
Si3  .2937 .3094  .2856  .83       .0120  .0135  .0094  .0002  .0058  .0003
Al3  .2937 .3094  .2856  .17       .0120  .0135  .0094  .0002  .0058  .0003
Si4  .0648 .3001  .4124  .84       .0110  .0143  .0105 -.0005  .0051  .0002
Al4  .0648 .3001  .4124  .16       .0110  .0143  .0105 -.0005  .0051  .0002
Si5      0 .2171      0  .92       .0098  .0143  .0109      0  .0042      0
Al5      0 .2171      0  .08       .0098  .0143  .0109      0  .0042      0
O1   .3022     0  .5447            .0300  .0150  .0230      0  .0090      0
O2   .2301 .1210  .6097            .0320  .0270  .0320 -.0040  .0220 -.0080
O3   .1827 .1546 -.1150            .0390  .0280  .0220 -.0040  .0210  .0000
O4   .2354 .1046  .2532            .0240  .0260  .0190  .0090  .0050  .0010
O5       0 .3282     .5            .0330  .0290  .0310      0  .0240      0
O6   .0815 .1627  .0633            .0150  .0200  .0270 -.0010  .0080  .0010
O7   .3764 .2670  .4520            .0290  .0340  .0300  .0110  .0050  .0100
O8   .0084 .2704  .1834       .05  .0250  .0320  .0220  .0010  .0080 -.0110
O9   .2140 .2525  .1842       .10  .0190  .0210  .0300 -.0060  .0130 -.0080
O10  .1193 .3723  .4063            .0220  .0230  .0320 -.0070  .0120 -.0020
Na   .1422     0  .6746  .48       .0330  .0140  .0360      0  .0100      0
Ca   .4584     0  .8011 .392       .0210  .0260  .0400      0  .0060      0
Ba    .248    .5   .055  .08       .0900  .0200  .0700      0  .0600      0
K     .248    .5   .055  .14       .0900  .0200  .0700      0  .0600      0
Mg       0     0     .5  .36       .0280  .0150  .0640      0  .0080      0
OH11  .711     0   .973   .3       .0400  .1100  .0500      0  .0100      0
OH12  .096     0   .784            .1400  .0730  .9200      0 -.1400      0
OH13 .4198 .9189  .0348            .0770  .0530  .0750  .0060  .0150 -.0020
OH14     0    .5     .5            .0780  .0380  .1330      0  .0480      0
OH15 -.007 .1014   .573  .41       .0800  .0900  .1300      0  .0400      0
OH16  .044     0   .080  .53       .4300  .0300  .8000      0  .5700      0
OH17   .44  .466   .686   .3       .3200  .2400  .2800 -.1600  .0600  .1000
OH18  .101     0   .112  .19
OH19  .363     0   .192  .16
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Clinoptilolite-Ca
 
Armbruster T
Download am/vol78/AM78_260.pdf
American Mineralogist 78 (1993) 260-264
Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
Sample Dehyd 1
Data obtained from the ICSD
_database_code_amcsd 0001548
17.588 17.572 7.389 90 116.77 90 C2/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)
Si1  .1803 .1655  .0958   .8       .0133  .0287  .0182 -.0025  .0085  .0012
Al1  .1803 .1655  .0958   .2       .0133  .0287  .0182 -.0025  .0085  .0012
Si2  .2941 .0896   .506   .7       .0232  .0185  .0221 -.0006  .0126  .0001
Al2  .2941 .0896   .506   .3       .0232  .0185  .0221 -.0006  .0126  .0001
Si3  .2879 .3127  .2758  .83       .0211  .0262  .0180 -.0003  .0118  .0003
Al3  .2879 .3127  .2758  .17       .0211  .0262  .0180  .0211  .0118  .0003
Si4  .0651 .2915  .4132  .84       .0181  .0298  .0186 -.0026  .0096 -.0011
Al4  .0651 .2915  .4132  .16       .0181  .0298  .0186 -.0026  .0096 -.0011
Si5      0 .2075      0  .92       .0167  .0259  .0172      0  .0071      0
Al5      0 .2075      0  .08       .0167  .0259  .0172      0  .0071      0
O1   .3159     0  .5552            .0680  .0230  .0440      0  .0160      0
O2   .2418 .1179  .6282            .0640  .0610  .0650 -.0100  .0510 -.0220
O3   .1885 .1464 -.1109            .0400  .0470  .0300 -.0140  .0200 -.0060
O4   .2394  .103  .2607       .05  .0260  .0450  .0280  .0070  .0060  .0070
O5       0 .3167     .5            .0800  .0740  .0710      0  .0680      0
O6    .082 .1537  .0555            .0170  .0350  .0400  .0000  .0150  .0030
O7   .3703  .272  .4495            .0470  .0490  .0510  .0100 -.0040  .0210
O8   .0116 .2615  .1858            .0450  .0530  .0300  .0010  .0100 -.0190
O9   .2107 .2525  .1688            .0310  .0290  .0370 -.0080  .0220 -.0050
O10  .1137 .3681  .4038            .0370  .0500  .0470 -.0180  .0130  .0020
Na    .195     0    .76  .28       .0900  .0200  .0800      0  .0600      0
Ca   .4632     0   .748 .222       .0460  .0740  .0500      0 -.0050      0
Ba   .2413    .5   .057  .08       .1220  .0190  .0870      0  .0750      0
K1   .2413    .5   .057  .33       .1220  .0190  .0870      0  .0750      0
K2     .23     0  -.011  .06 0.05
K3    .215     0    .14  .03 0.05
OH11  .083     0   .878  .36       .0800  .0400  .1400      0 -.0100      0
OH12  .433  .918   .037  .41       .4400  .1300  .1200  .1100 -.1300 -.0500
OH13     0    .5     .5  .62       .1800  .1400  .2400      0  .1400      0
OH14  .101     0   .112  .19
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Clinoptilolite-K
 
Armbruster T
Download am/vol78/AM78_260.pdf
American Mineralogist 78 (1993) 260-264
Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
Sample Dehyd 2
Data obtained from the ICSD
_database_code_amcsd 0001549
17.619 17.503 7.371 90 116.71 90 C2/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)
Si1  .1799 .1650  .0955  .8       .0152  .0395  .0214 -.0023  .0085  .0017
Al1  .1799 .1650  .0955  .2       .0152  .0395  .0214 -.0023  .0085  .0017
Si2  .2938 .0894  .5050  .7       .0300  .0227  .0267 -.0007  .0154 -.0007
Al2  .2938 .0894  .5050  .3       .0300  .0227  .0267 -.0007  .0154 -.0007
Si3  .2882 .3131  .2759 .83       .0269  .0347  .0228 -.0018  .0147 -.0008
Al3  .2882 .3131  .2759 .17       .0269  .0347  .0228 -.0018  .0147 -.0008
Si4  .0657 .2911  .4158 .84       .0219  .0397  .0216 -.0052  .0116 -.0039
Al4  .0657 .2911  .4158 .16       .0219  .0397  .0216 -.0052  .0116 -.0039
Si5      0 .2086      0 .92       .0190  .0330  .0210      0  .0072      0
Al5      0 .2086      0 .08       .0190  .0330  .0210      0  .0072      0
O1   .3142     0  .5550           .0840  .0260  .0590      0  .0080      0
O2   .2431 .1177  .6308           .0820  .0840  .0800 -.0180  .0640 -.0350
O3   .1903 .1443 -.1084           .0460  .0600  .0320 -.0160  .0240 -.0090
O4   .2371 .1011  .2618     0.05  .0290  .0620  .0380  .0050  .0080  .0140
O5       0 .3158     .5           .1000  .0980  .1010      0  .0920      0
O6   .0815 .1553  .0516           .0190  .0430  .0510 -.0020  .0190  .0030
O7   .3711 .2745  .4483           .0590  .0600  .0530  .0080 -.0030  .0240
O8   .0136 .2625  .1883           .0530  .0650  .0350  .0050  .0080  .0200
O9   .2127 .2510  .1701           .0360  .0400  .0390 -.0110  .0230  .0050
O10  .1158 .3671  .4144           .0410  .0590  .0620 -.0190  .0140  .0050
Na    .208     0   .788 .21       .1500  .0200  .1200      0  .1000      0
Ca    .456     0   .728 .11       .0500  .0500  .0700      0  .0100      0
Ba   .2442    .5  .0635 .08       .0970  .0230  .0870      0  .0490      0
K1   .2442    .5  .0635 .43       .0970  .0230  .0870      0  .0490      0
K2    .220     0   .010  .1 0.05
OH11  .086     0   .886 .27       .0400  .0700  .1600      0 -.0100      0
OH12  .396  .920   .075 .39       .2600 1.1000  .5600 -.3600 -.1800  .4000
OH13     0    .5     .5  .4       .1600  .1000  .3400      0  .1800      0
OH14  .106     0   .110 .04
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Clinoptilolite-K
 
Armbruster T
Download am/vol78/AM78_260.pdf
American Mineralogist 78 (1993) 260-264
Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
Sample Dehyd 3
Data obtained from the ICSD
_database_code_amcsd 0001550
17.610 17.456 7.360 90 116.77 90 C2/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)
Si1  .1800 .1644  .0954  .8       .0164  .0440  .0241 -.0021  .0092  .0023
Al1  .1800 .1644  .0954  .2       .0164  .0440  .0241 -.0021  .0092  .0023
Si2  .2944 .0893  .5055  .7       .0319  .0257  .0299 -.0006  .0162 -.0005
Al2  .2944 .0893  .5055  .3       .0319  .0257  .0299 -.0006  .0162 -.0005
Si3  .2878 .3134  .2752 .83       .0303  .0400  .0264 -.0033  .0164 -.0015
Al3  .2878 .3134  .2752 .17       .0303  .0400  .0264 -.0033  .0164 -.0015
Si4  .0658 .2904  .4165 .84       .0242  .0450  .0234 -.0052  .0121 -.0034
Al4  .0658 .2904  .4165 .16       .0242  .0450  .0234 -.0052  .0121 -.0034
Si5      0 .2082      0 .92       .0200  .0380  .0240      0  .0078      0
Al5      0 .2082      0 .08       .0200  .0380  .0240      0  .0078      0
O1   .3144     0   .556           .0870  .0300  .0680      0  .0060      0
O2   .2441 .1175  .6321           .0850  .0920  .0880 -.0170  .0680 -.0390
O3   .1907 .1431 -.1079           .0480  .0640  .0350 -.0180  .0240  .0110
O4   .2373 .1005  .2631     0.05  .0330  .0690  .0400  .0050  .0080  .0160
O5       0 .3146     .5           .1090  .1070  .1120      0  .1000      0
O6   .0814 .1549  .0507           .0230  .0470  .0570 -.0030  .0220  .0010
O7   .3709 .2752  .4481           .0620  .0660  .0540  .0090 -.0050  .0240
O8   .0140 .2621  .1877           .0570  .0700  .0370  .0050  .0050 -.0230
O9   .2129 .2505  .1693           .0390  .0420  .0440 -.0120  .0270 -.0050
O10   .116 .3665  .4165           .0470  .0640  .0690 -.0200  .0160  .0040
Na    .214     0   .800 .19       .1100  .0300  .1000      0  .0600      0
Ca    .454     0   .718 .08       .0600  .0500  .0700      0  .0100      0
Ba    .244    .5   .064 .08       .0860  .0250  .0950      0  .0450      0
K1    .244    .5   .064 .46       .0860  .0250  .0950      0  .0450      0
K2    .220     0   .010 .08 0.05
OH11  .084     0   .897 .21       .0300  .1000  .1400      0  .0000      0
OH12  .392  .922   .070 .37       .1600 1.3000  .7000 -.3500 -.1900  .7000
OH13     0    .5     .5  .4       .1800  .1500  .3400      0  .1900      0
OH14  .116     0   .130 .06
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Taikanite
Download hom/taikanite.pdf
Armbruster T, Oberhansli R, Kunz M
Download am/vol78/AM78_1088.pdf
American Mineralogist 78 (1993) 1088-1095
Taikanite, BaSr2Mn2O2[Si4O12], from the Wessels mine, South Africa: A chain
silicate related to synthetic Ca3Mn2O2[Si4O12]
_database_code_amcsd 0001616
14.600 7.759 5.142 90 93.25 90 C2
atom      x      y      z Biso
Ba        0 .22180      0  .72
Sr    .2045 -.1035 -.0175  .52
Mn1       0  -.111     .5  .45
Mn2       0  -.305      0   .5
Si1   .1309  -.428  -.538   .5
Si2  -.1736   .194   .487   .5
O1    -.097  -.277  -.665  1.0
O2    -.164   .399  -.631  1.0
O3    -.096   .084   .366   .8
O4     .059  -.126   .186   .4
O5     .181   .191   .206   .6
O6     .062   .520   .220   .9
O7    -.272   .139  -.667   .4
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Tuzlaite
Download hom/tuzlaite.pdf
Bermanec V, Armbruster T, Tibljas D, Sturman D, Kniewald G
Download am/vol79/AM79_562.pdf
American Mineralogist 79 (1994) 562-569
Tuzlaite, NaCa[B5O8(OH)2].3H2O, a new mineral with a pentaborate sheet
structure from the Tuzla salt mine, Bosnia and Hercegovina
_database_code_amcsd 0001662
6.506 13.280 11.462 90 92.97 90 P2_1/c
atom      x      y      z Biso
Ca    .2098 .89462 .08216  .93
Na    .3365  .9842  .3555 1.88
O1    .1026  .0914  .0545  .78
O2   -.1367  .8327  .2282 1.17
O3    .4159  .0519  .1541  .96
O4    .3098  .2278  .1374 1.10
O5   -.2355  .0885  .1190  .96
O6    .6756  .9823  .2754 1.11
OW7   .3315  .8150  .2692 1.53
Oh8   .5789  .8617  .0321 1.12
O9    .0286  .9889  .2199  .98
OW10  .1533  .7126  .0571 1.62
Oh11  .0475  .0776  .5934 1.47
O12  -.0220  .8302 -.2380 1.16
OW13  .5450  .8800  .5267 2.64
B1    .6216  .0410  .1812  .81
B2    .3128  .1275  .0750  .83
B3   -.1597  .7440  .2859  .88
B4   -.1221  .9343  .2827  .95
B5   -.0160  .0828  .1597  .79
H1     .250   .772   .283 2.37
H2     .445   .789   .293 2.37
H3     .665   .852   .084 2.37
H4     .090   .691   .121 2.37
H5     .082   .685  -.001 2.37
H6     .907   .955   .444 2.37
H7     .443   .850   .546 2.37
H8     .610   .829   .495 2.37
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Heulandite-Ca
 
Gunter M E, Armbruster T, Kohler T, Knowles C R
Download am/vol79/AM79_675.pdf
American Mineralogist 79 (1994) 675-682
Crystal structure and optical properties of Na- and Pb-exchanged
heulandite-group zeolites
Sample: nonexchanged
Atomic parameters from ICSD
_database_code_amcsd 0001668
17.671 17.875 7.412 90 116.39 90 C2/m
atom     x     y     z  occ  Biso
Na1  .1549     0 .6666 .228   6.3
Ca1  .1549     0 .6666  .44   6.3
Ca2  .5402     0 .2031 .484  2.74
K    .2763     0   .01  .03   9.9
Na2  .2763     0   .01 .097   9.9
Si1  .1794 .1698 .0967 .753  1.34
Al1  .1794 .1698 .0967 .247  1.34
Si2  .2886 .0899 .5008 .753  1.42
Al2  .2886 .0899 .5008 .247  1.42
Si3  .2917 .3096 .2831 .753  1.35
Al3  .2917 .3096 .2831 .247  1.35
Si4  .0646 .2984  .411 .753  1.34
Al4  .0646 .2984  .411 .247  1.34
Si5      0 .2131     0 .753   1.4
Al5      0 .2131     0 .247   1.4
O1   .3048     0 .5466        2.8
O2   .2313 .1194 .6132       3.05
O3   .1833 .1543 .8842       3.22
O4   .2385 .1065 .2555       2.45
O5       0 .3259    .5        3.4
O6    .082 .1587 .0626       2.22
O7   .3729  .266 .4508       3.26
O8   .0089 .2662 .1842       2.78
O9   .2103 .2542 .1783       2.64
O10  .1155 .3723 .3988       2.64
OH11 .2763     0   .01  .83   9.9
OH12    .5     0    .5        7.9
OH13 .4228 .0817 .0307        5.4
OH14  .094     0  .285       13.2
OH15  .082  .005  .867  .43 11.84
OH16     0 .0873    .5       20.5
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Heulandite-Na
 
Gunter M E, Armbruster T, Kohler T, Knowles C R
Download am/vol79/AM79_675.pdf
American Mineralogist 79 (1994) 675-682
Crystal structure and optical properties of Na- and Pb-exchanged
heulandite-group zeolites
Sample: Na-exchanged
Atomic parameters from ICSD
_database_code_amcsd 0001669
17.767 17.977 7.422 90 116.14 90 C2/m
atom     x     y     z  occ  Biso
Na1  .1726     0  .689  .80  10.3
Na2  .5392     0  .243  .84   7.3
Na3  .2839     0  .029  .16  16.1
Si1  .1788 .1698 .0958 .753  1.49
Al1  .1788 .1698 .0958 .247  1.49
Si2  .2864 .0892 .4949 .753  1.53
Al2  .2864 .0892 .4949 .247  1.53
Si3  .2905 .3098 .2826 .753  1.52
Al3  .2905 .3098 .2826 .247  1.52
Si4  .0673 .2978 .4171 .753  1.52
Al4  .0673 .2978 .4171 .247  1.52
Si5      0 .2165     0 .753   1.6
Al5      0 .2165     0 .247   1.6
O1   .3026     0  .537        2.4
O2   .2341 .1197 .6182       3.23
O3   .1879 .1556  .891         4.
O4   .2311 .1033 .2498       2.79
O5       0 .3218    .5        3.8
O6   .0807 .1609 .0493       2.83
O7   .3737 .2686 .4492       3.37
O8   .0145 .2709 .1862        3.4
O9   .2123 .2521 .1875       2.93
O10  .1199 .3719 .4212       2.99
OH11 .2839     0  .029  .68  16.1
OH12    .5     0    .5       13.6
OH13  .422 .0814  .035       13.1
OH14  .074     0   .04  .56  26.9
OH15  .082     0  .271       25.4
OH16  .072 -.029  .758  .37 11.84
O17      0    .1    .5       22.2
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Heulandite
Download hom/heulandite.pdf
Gunter M E, Armbruster T, Kohler T, Knowles C R
Download am/vol79/AM79_675.pdf
American Mineralogist 79 (1994) 675-682
Crystal structure and optical properties of Na- and Pb-exchanged
heulandite-group zeolites
Sample: Pb-exchanged
Atomic parameters from ICSD
_database_code_amcsd 0001670
17.767 17.917 7.432 90 116.33 90 Cm
atom      x      y     z  occ Biso
Si1   .1796  .1695  .091 .753 1.04
Al1   .1796  .1695  .091 .247 1.04
Si2   .8222  .8315 -.094 .753 1.01
Al2   .8222  .8315 -.094 .247 1.01
Si3   .2874  .0894  .493 .753  .98
Al3   .2874  .0894  .493 .247  .98
Si4   .7161 -.0903  .503 .753 1.38
Al4   .7161 -.0903  .503 .247 1.38
Si5   .2961  .3081  .288 .753 1.03
Al5   .2961  .3081  .288 .247 1.03
Si6   .7105  .6919  .718 .753 1.04
Al6   .7105  .6919  .718 .247 1.04
Si7   .0670  .2991  .417 .753  .94
Al7   .0670  .2991  .417 .247  .94
Si8  -.0634  .6980  .589 .753  1.1
Al8  -.0634  .6980  .589 .247  1.1
Si9       0  .2160     0 .753  1.3
Al9       0  .2160     0 .247  1.3
O1     .299      0  .555       2.4
O2     .199     .5  .458       2.2
O3    .2351  .1248  .613       2.5
O4    .7762   .877  .403       2.6
O5     .188  .1508  .885       3.2
O6    .8193  .8482  .117       1.8
O7     .231  .1017  .245       3.2
O8    .7611  .8948  .752       1.2
O9        0   .328    .5       2.3
O10    .082  .1623  .047       2.9
O11  -.0824  .8414 -.067       1.2
O12   .3807  .2654  .453       2.5
O13    .631  .7368  .558       2.7
O14   .0099  .2643  .194       2.7
O15  -.0123  .7257  .817       2.5
O16   .2118  .2526  .178       2.3
O17   .7891  .7478  .829       2.2
O18   .1187  .3726  .401       1.5
O19    .882   .625   .58       3.3
Pb1   .1505      0  .679  .32  5.4
Pb2    .852      0  .327   .4  4.4
Pb3   .0381     .5 .1979   .6 2.97
Pb4    .217      0  .877  .14  6.4
Pb5    .794      0   .14  .12  4.9
Pb6   -.011  .0768  .667  .14 12.7
Pb7    .009     .9  .484  .07 12.7
O20   .4218  .0873  .034       2.9
O21    .017   .074  .322  .76   2.
O22    .499      0  .502       8.4
O23   -.076      0  .121  .88 7.61
O24    .077      0  .268 1.14 9.29
O25    .274      0 -.004   .6  2.2
O26    .724      0 -.018  .86  8.7
O27     .29      0   .25  .22 6.32
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Nchwaningite
 
Nyfeler D, Armbruster T, Dixon R, Bermanec V
Download am/vol80/AM80_377.pdf
American Mineralogist 80 (1995) 377-386
Nchwaningite, Mn2SiO3(OH)2.H2O, a new pyroxene-related chain silicate from the
N'chwaning mine, Kalahari manganese field, South Africa
Locality: N'chwaning mine, South Africa
_database_code_amcsd 0001731
12.672 7.217 5.341 90 90 90 Pca2_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)
Mn1  .18811 .82325      0 .925       .0111  .0113   .077  .0002  .0003  .0010
Mg1  .18811 .82325      0 .053       .0111  .0113   .077  .0002  .0003  .0010
Al1  .18811 .82325      0 .006       .0111  .0113   .077  .0002  .0003  .0010
Fe1  .18811 .82325      0 .004       .0111  .0113   .077  .0002  .0003  .0010
Ca1  .18811 .82325      0 .004       .0111  .0113   .077  .0002  .0003  .0010
Mn2  .95789 .16870 -.0220 .925       .0108  .0118  .0084  .0014 -.0005 -.0001
Mg2  .95789 .16870 -.0220 .053       .0108  .0118  .0084  .0014 -.0005 -.0001
Al2  .95789 .16870 -.0220 .006       .0108  .0118  .0084  .0014 -.0005 -.0001
Fe2  .95789 .16870 -.0220 .004       .0108  .0118  .0084  .0014 -.0005 -.0001
Ca2  .95789 .16870 -.0220 .004       .0108  .0118  .0084  .0014 -.0005 -.0001
Si   .81410 -.2139  .1877            .0089  .0078  .0078  .0003  .0001 -.0002
O1    .8171  .0097  .1733            .0131  .0079  .0090  .0005 -.0004 -.0004
Oh2   .9258 -.0159 -.3282            .0117  .0119  .0123  .0003 -.0006  .0011
Oh3   .6787  .3178  .3443            .0159   .008  .0127 -.0019  .0006 -.0005
Oh4   .9459  .3418  .3336            .0171  .0130   .013  .0006 -.0036 -.0008
O5    .9273 -.3084  .2310            .0104  .0116  .0132  .0013 -.0009  .0003
O6    .7677 -.2847 -.0889            .0153  .0106  .0080  .0013 -.0021 -.0016
H2     .881  -.109    .75       .02
H3     .681   .452   .355       .02
H4     .936   .472   .296       .02
H41    .996   .338    .47       .02
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 110 K
_database_code_amcsd 0001763
5.855 8.762 13.094 90 90 90 *P2_1cn
.25 .25 0
atom      x      y       z Biso
Ca    .0066 .33176  .25106 .311
Al      .25 .24952 -.00036 .192
Ala   .2458 .25214  .50131 .162
Si   -.0031 .98003  .13181 .198
Sia  -.0010 .97795  .36558 .205
O1   -.0076  .0499  .24891  .35
O2    .2752  .3731   .1192 .367
O2a   .2675  .3818  .38584 .367
O2b   .7237  .6235  .88203 .367
O2c   .7239  .6281  .62160 .367
O3    .0024 .13682  .06297  .29
O3a  -.0011 .13475  .43428  .32
O4a  -.0007  .6320  .45967  .31
O4   -.0062  .6395  .05075  .38
O5   -.0130  .6094  .24811  .66
Hw    -.004   .640    .183  2.8
Hwa    .958   .689    .283  3.4
Hh     .008   .539    .037  2.5
Hha    .043   .576    .414  5.4
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 155 K
_database_code_amcsd 0001764
5.853 8.766 13.100 90 90 90 *Pmcn
.25 .25 0
atom      x      y      z Biso
Ca        0 .33211 .25098 .409
Al      .25    .25      0 .198
Ala     .25    .25     .5 .226
Si        0 .98030 .13184 .232
Sia       0 .97837 .36563 .242
O1        0 .05004 .24891 .416
O2    .2756 .37319 .12012 .446
O2a  .27153 .37979 .38414 .343
O3        0  .1373 .06313  .34
O3a       0  .1355 .43421  .33
O4        0  .6402 .05104  .35
O4a       0  .6328 .45915  .43
O5        0  .6087 .24826  .89
Hw        0   .642   .187  1.9
Hwa       0   .678   .287  3.5
Hh        0   .541   .035  3.6
Hha       0   .571   .415  7.1
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 233 K
_database_code_amcsd 0001765
5.852 8.777 13.113 90 90 90 *Pmcn
.25 .25 0
atom     x      y      z Biso
Ca       0 .33250 .25075 .553
Al     .25    .25      0 .269
Ala    .25    .25     .5 .283
Si       0 .98049 .13200 .285
Sia      0 .97895 .36589 .299
O1       0  .0498 .24919  .51
O2   .2749 .37470 .11942  .52
O2a  .2716 .38008 .38420  .45
O3       0  .1375 .06359  .39
O3a      0  .1360 .43420  .42
O4       0  .6406 .05084  .44
O4a      0  .6346 .45757  .57
O5       0  .6089 .24855 1.19
Hw       0   .647   .187  3.4
Hwa      0   .677   .287  3.3
Hh       0   .555   .038  7.2
Hha      0   .571   .423  9.7
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 295 K
_database_code_amcsd 0001766
5.847 8.790 13.128 90 90 90 Cmcm
atom      x      y      z Biso
Ca        0 .33321    .25 .694
Al      .25    .25      0 .341
Si        0 .98043 .13300 .348
O1        0  .0496    .25  .64
O2   .27263 .37884 .11693 .583
O3        0 .13758 .06497 .470
O4        0 .63922 .04793 .645
O5        0  .6093    .25 1.56
Hw        0   .660   .199  3.9
Hh        0   .559   .054  7.1
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 410 K
_database_code_amcsd 0001767
5.851 8.799 13.136 90 90 90 Cmcm
atom      x      y      z Biso
Ca        0 .33330    .25 .866
Al      .25    .25      0 .422
Si        0 .98045 .13297 .408
O1        0  .0492    .25  .76
O2   .27274 .37907 .11683 .684
O3        0 .13763 .06521 .561
O4        0 .63952 .04797 .729
O5        0  .6097    .25 1.91
Hw        0   .661   .199  4.1
Hh        0   .563   .056  6.6
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Lawsonite
Download hom/lawsonite.pdf
Libowitzky E, Armbruster T
Download am/vol80/AM80_1277.pdf
American Mineralogist 80 (1995) 1277-1285
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
Sample: T = 500 K
_database_code_amcsd 0001768
5.857 8.810 13.150 90 90 90 Cmcm
atom      x      y      z  Biso
Ca        0 .33317    .25 1.176
Al      .25    .25      0  .568
Si        0 .98025 .13294  .525
O1        0  .0485    .25   .99
O2   .27290 .37930 .11678  .860
O3        0 .13750 .06561  .738
O4        0 .63971 .04781  .900
O5        0  .6103    .25  2.47
Hw        0   .659   .198   3.6
Hh        0   .565   .045   7.7
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Hennomartinite
Download hom/hennomartinite.pdf
Libowitzky E, Armbruster T
Download am/vol81/AM81_9.pdf
American Mineralogist 81 (1996) 9-18
Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O
T = 22 C
_database_code_amcsd 0001769
6.247 9.034 13.401 90 90 90 *P2_1cn
.25 .25 0
atom      x      y      z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr   .01703 .31155  .2517       .0080  .0100  .0077 -.0009  .0029  .0003
Mn    .2454  .2566 -.0051       .0056  .0046  .0047  .0003 -.0021  .0016
Mn1   .2482  .2508  .5023       .0056  .0046  .0047  .0003 -.0021  .0016
Si    -.001  .9715  .1315       .0063  .0044  .0051  .0000  -.001   .001
Si1   -.004  .9670  .3667       .0063  .0044  .0051  .0000  -.001   .001
O1   -.0179  .0202  .2477        .012  .0095   .005  -.001  -.005  -.001
O2     .282   .372  .1130       .0088  .0073  .0065 -.0016  -.002  -.002
O21    .280   .379  .3915       .0088  .0073  .0065 -.0016  -.002  -.002
O22   -.287 -.3718 -.1171       .0088  .0073  .0065 -.0016  -.002  -.002
O23   -.294 -.3594 -.3752       .0088  .0073  .0065 -.0016  -.002  -.002
O3     .001   .128  .0746        .009  .0065  .0085  .0001   .001  -.001
O31    .011   .127  .4227        .009  .0065  .0085  .0001   .001  -.001
O4    -.001  .6368  .0462        .008  .0078  .0081 -.0007   .001  -.001
O41   -.017  .6269  .4631        .008  .0078  .0081 -.0007   .001  -.001
O5    -.025  .6082  .2475        .037   .021   .019  -.006  -.019   .000
HwL   -.148   .626    .26 3.95
HwR   -.148   .626    .24 3.95
Hw1L   -.02   .642   .195 3.95
Hw1R   -.02   .642   .305 3.95
HhL    -.09    .61   .415 6.32
HhR    -.09    .61   .085 6.32
Hh1L    .03   .551   .030 6.32
Hh1R    .03   .551   .470 6.32
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Hennomartinite
Download hom/hennomartinite.pdf
Libowitzky E, Armbruster T
Download am/vol81/AM81_9.pdf
American Mineralogist 81 (1996) 9-18
Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O
T = 245 C
_database_code_amcsd 0001770
6.255 9.067 13.431 90 90 90 Cmcm
atom     x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr       0 .31258    .25           .0227  .0220  .0144      0      0      0
Mn     .25    .25      0           .0109  .0116  .0112 -.0004  .0001 -.0027
Si       0 .96991 .13224           .0120  .0090  .0082      0      0      0
O1       0  .0198    .25            .028   .022  .0077      0      0      0
O2   .2851  .3723 .11492           .0144  .0178  .0164 -.0039  .0018 -.0055
O3       0  .1275  .0768           .0216  .0115  .0148      0      0  .0038
O4       0  .6340  .0424           .0181  .0127  .0216      0      0  .0032
O5    .029  .6068    .25  .5         .05   .037   .025      0      0      0
Hw       0   .637   .198     4.74
Hh       0   .552   .046     7.11
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Defernite
Download hom/defernite.pdf
Armbruster T, Yang P, Liebich B W
Download am/vol81/AM81_625.pdf
American Mineralogist 81 (1996) 625-631
Mechanism of the SiO4 for CO3 substitution in defernite,
Ca6(CO3)1.58(Si2O7)0.21(OH)7[Cl0.50(OH)0.08(H2O)0.42]: A single-crystal X-ray
study at 100 K
_database_code_amcsd 0001795
17.744 22.601 3.633 90 90 90 Pnam
atom      x      y     z  occ Biso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3) U(2,3)
Ca1  .71084 .08323   .25      .763  .0090  .0140  .0060  -.0003      0      0
Ca2  .53158 .42685   .25      .578  .0079  .0086  .0055 -.00020      0      0
Ca3  .36989 .17931   .25      .736  .0128  .0092  .0060  -.0025      0      0
Ca4  .62081 .65941   .25      .549  .0075  .0079  .0055 -.00070      0      0
Ca5  .77072 .90686   .25      .693  .0086  .0109  .0068  -.0015      0      0
Ca6  .97448 .57623   .25      .702  .0074  .0098  .0094 -.00018      0      0
C1   .37222 .47117   .25       .68  .0099  .0104  .0055  -.0007      0      0
O1   .56809 .49527   .75       .70  .0079  .0102  .0086  -.0016      0      0
O2   .61760 .58571   .75       .96  .0175  .0082  .0107  -.0003      0      0
O3   .69361 .50731   .75      1.23  .0080  .0164  .0224   .0000      0      0
Si2   .3693  .0308  .307 .420  .27
O4S   .3480  .0359   .75 .420  1.4   .008   .042   .002    .005      0      0
O5S   .3451 -.0349  .203 .420   .8   .010   .006   .015    .002   .000  -.002
O6S   .4593  .0342   .25 .420  .71   .003   .012   .012    .001      0      0
O7S   .3223  .0848  .147 .420  .82   .008   .005   .018   -.001  -.002   .006
C2    .3691  .0306   .25 .580  1.2   .016   .021   .010   -.001      0      0
O5    .3444 -.0227   .25 .580  .95   .014   .009   .014    .004      0      0
O6    .4407  .0404   .25 .580 1.12   .008   .020   .015   -.001      0      0
O7    .3221  .0744   .25 .580 1.07   .014   .007   .019    .000      0      0
O8   .08948 .38194   .25      1.16  .0124  .0192  .0123  -.0021      0      0
O9   .24815 .85827   .25       .92  .0119  .0122  .0110   .0004      0      0
O10  .04826 .66228   .25       .82  .0107  .0114  .0090  -.0010      0      0
O11  .40225 .28006   .25       .85  .0128  .0098  .0097  -.0001      0      0
O12  .49567 .63179   .25       .78  .0108  .0119  .0069  -.0008      0      0
O13  .15225 .11250   .25       .89  .0097  .0120  .0123  -.0009      0      0
O14  .71552 .81385   .25      1.11  .0113  .0180  .0128  -.0004      0      0
Cl1   .8883 .75150 .1149 .249 2.95   .027  .0149   .070   .0005  -.003 -.0015
OCh2  .9238  .7586  .569 .156  3.8
OCh3  .8519  .7457   .75 .051  1.9
OCh4   .930   .757   .25 .025  3.3
OCh5   .857   .744   .25 .031 3.95
H8     .911   .655   .75      3.95
H9     .775   .669   .25      3.95
H10    .520   .813   .25      3.95
H11    .552   .724   .75      3.95
H12    .466   .661   .25      3.95
H13    .644   .354   .25      3.95
H14    .747   .788   .25      3.95
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 100 K
_database_code_amcsd 0001923
11.837 11.837 11.837 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125 .00296 .00296  .0021  .0003      0      0
AlY       0      0      0 .00246 .00246 .00246 -.0000 -.0000 -.0000
Si      3/8      0    .25  .0022  .0022  .0022      0      0      0
O    .03823 .04542 .65125  .0034  .0040  .0026  .0000 -.0005  .0011
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 293 K
_database_code_amcsd 0001924
11.847 11.847 11.847 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125  .0064  .0064  .0042  .0010      0      0
AlY       0      0      0  .0046  .0046  .0046 -.0001 -.0001 -.0001
Si      3/8      0    .25  .0040  .0040  .0040      0      0      0
O    .03823 .04528 .65137  .0049  .0063  .0044  .0002 -.0005  .0004
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 550 K
_database_code_amcsd 0001925
11.872 11.872 11.872 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125  .0104  .0104  .0062  .0020      0      0
AlY       0      0      0  .0067  .0067  .0067 -.0001 -.0001 -.0001
Si      3/8      0    .25  .0051  .0055  .0055      0      0      0
O    .03839 .04483 .65142  .0077  .0095  .0066  .0009 -.0009  .0002
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 100 K
_database_code_amcsd 0001926
11.606 11.606 11.606 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125 .00345 .00345  .0019 .00058      0      0
AlY       0      0      0  .0023  .0023  .0023  .0002  .0002  .0002
Si      3/8      0    .25  .0017  .0020  .0020      0      0      0
O    .03493 .04816 .65246  .0031  .0038  .0023  .0005 -.0006 -.0002
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 293 K
_database_code_amcsd 0001927
11.619 11.619 11.619 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125  .0076  .0076  .0033  .0026      0      0
AlY       0      0      0  .0032  .0032  .0032  .0000  .0000  .0000
Si      3/8      0    .25  .0023  .0029  .0029      0      0      0
O    .03491 .04791 .65250  .0044  .0055  .0036  .0010 -.0010  .0001
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Grossular
Download hom/grossular.pdf
Geiger C A, Armbruster T
Download am/vol82/AM82_740.pdf
American Mineralogist 82 (1997) 740-747
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics
and thermodynamic properties
Sample: at T = 500 K
_database_code_amcsd 0001928
11.641 11.641 11.641 90 90 90 Ia-3d
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX       0    .25   .125  .0134  .0134  .0059  .0029      0      0
AlY       0      0      0  .0053  .0053  .0053 -.0000 -.0000 -.0000
Si      3/8      0    .25  .0041  .0048  .0048      0      0      0
O    .03508 .04744 .65237  .0072  .0094  .0055  .0008 -.0015  .0001
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Mozartite
Download hom/mozartite.pdf
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
Download am/vol82/AM82_841.pdf
American Mineralogist 82 (1997) 841-848
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
single-crystal X-ray, FTIR, and structure modeling study
Sample: at T = 100 K
_database_code_amcsd 0001931
5.837 7.211 8.693 90 90 90 P2_12_12_1
atom      x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .02238 .37501  .67430       .0040  .0035  .0034  .0001  .0002  .0008
Mn   .74729 .25758 -.00353      .00218 .00282  .0030 -.0003  .0004 -.0001
Si    .5104 .63076   .8168       .0023  .0027  .0026 -.0006 -.0002  .0005
H      .030   .583    .033  .04
O1    .4894  .4536   .9338       .0033  .0040  .0038  .0005  .0002  .0001
O2    .0741  .7006   .0619       .0061  .0034  .0051 -.0002 -.0009 -.0015
O3    .2708  .6578   .7220       .0025  .0042  .0034  .0008 -.0002  .0008
O4    .7379  .6217   .7067       .0036  .0056  .0034  .0011  .0001  .0006
O5    .0032  .3951  -.0601       .0031  .0038  .0047 -.0004 -.0008  .0003
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Mozartite
Download hom/mozartite.pdf
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
Download am/vol82/AM82_841.pdf
American Mineralogist 82 (1997) 841-848
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
single-crystal X-ray, FTIR, and structure modeling study
Sample: at T = 300 K
_database_code_amcsd 0001932
5.842 7.228 8.704 90 90 90 P2_12_12_1
atom     x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .0219 .37462  .67420       .0090  .0072  .0059  .0006      0  .0016
Mn   .7473 .25740 -.00342       .0040  .0059  .0049 -.0003  .0001 -.0004
Si   .5102  .6301  .81659       .0037  .0054  .0050  .0003      0      0
H     .030   .583    .042  .07
O1   .4898  .4535   .9332       .0064  .0070  .0066  .0003  .0005  .0006
O2   .0716  .7020   .0624       .0130  .0061  .0092 -.0004  .0010 -.0018
O3   .2714  .6573   .7222       .0045  .0076  .0070  .0004 -.0003  .0019
O4   .7373  .6223   .7068       .0057  .0089  .0063  .0020  .0007  .0008
O5   .0028  .3944   .9391       .0042  .0058  .0067  .0004 -.0012  .0014
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Mozartite
Download hom/mozartite.pdf
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E
Download am/vol82/AM82_841.pdf
American Mineralogist 82 (1997) 841-848
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A
single-crystal X-ray, FTIR, and structure modeling study
Sample: at T = 500 K
_database_code_amcsd 0001933
5.846 7.248 8.726 90 90 90 P2_12_12_1
atom     x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .0210  .3746  .67425       .0156  .0125  .0085  .0008  .0004  .0019
Mn   .7477 .25699 -.00342       .0058  .0083  .0059 -.0005  .0007 -.0004
Si   .5096  .6290   .8163       .0072  .0082  .0069 -.0006  .0002  .0006
H     .060   .579    .031  .08
O1   .4907  .4531   .9333       .0106  .0095  .0096   .001   .001  .0017
O2   .0676  .7026   .0627        .023   .010   .013  .0002   .001 -.0047
O3   .2721  .6552   .7219        .005   .016   .011  .0008 -.0015  .0009
O4   .7368  .6221   .7072        .012   .015   .007   .003  .0010  .0014
O5   .0027  .3933  -.0610       .0071  .0089   .010  -.001  -.002  .0005
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Bechererite
Download hom/bechererite.pdf
Hoffmann C, Armbruster T, Giester G
Download am/vol82/AM82_1014.pdf
American Mineralogist 82 (1997) 1014-1018
The acentric structure (P3) of bechererite, Zn7Cu(OH)13[SiO(OH)3SO4]
Note U(1,2) for Zn2, Zn21, and O1 changed to match symmetry constraints.
_database_code_amcsd 0001950
8.319 8.319 7.377 90 90 120 P3
atom     x     y     z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn1  .1326 .4136 .9997       .0113  .0125  .0293  .0076 -.0007 -.0014
Zn11 .8628 .5734 .0007       .0096  .0117  .0293  .0054 -.0017 -.0014
Zn2      0     0 .2469       .0181  .0181   .020 .00905      0      0
Zn21     0     0 .7571       .0133  .0133   .020 .00665      0      0
S      1/3   2/3 .5902        .016   .016   .018   .008      0      0
Si     2/3   1/3 .3926        .012   .012   .017   .006      0      0
H4    .877  .248  .212 2.37
H41   .050  .748  .729 2.37
H5    .347  .500  .245 2.37
H51   .630  .587  .764 2.37
O1     1/3   2/3  .790        .027   .027   .013  .0135      0      0
O11    2/3   1/3  .163        .020   .020   .028   .010      0      0
O2   .1710 .6756 .5230        .028   .039   .020   .024  -.005  -.004
O21  .8536  .334  .478        .035   .065   .035   .026  -.002  -.012
O4   .9435 .1867  .168        .013   .026   .023   .008  -.003  -.009
O41  .0523 .8045  .839        .017   .015   .026   .011   .004   .006
O5   .3752 .4826  .126        .012   .018   .021   .008   .002  -.004
O51  .6288 .5284  .873        .014   .015   .019   .010   .000   .003
O3    .051  .060  .501  1.5
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Titanite
Download hom/titanite.pdf
Arlt T, Armbruster T, Ulmer P, Peters T
Download am/vol83/AM83_657.pdf
American Mineralogist 83 (1998) 657-660
MnSi2O5 with the titanite structure: A new high-pressure phase in
the MnO-SiO2 binary
_database_code_amcsd 0002012
6.332 8.161 6.583 90 114.459 90 C2/c
atom       x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn         0 .32050   .25  .0111  .0058  .0107      0  .0040      0
Si(M)      0      0     0  .0062  .0054  .0058  .0003  .0028 -.0001
Si(T)      0  .3234   .75  .0058  .0049  .0058      0  .0024      0
O1         0  .0649   .25   .007   .007   .004      0   .001      0
O2    -.1979  .5518 .0913  .0074  .0095  .0103 -.0013  .0035 -.0031
O3     .0919  .2076 .6018   .010  .0053   .009 -.0010  .0057 -.0009
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Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 0.0 GPa
_database_code_amcsd 0002049
9.7196 8.9172 5.2465 90 108.74 90 P2_1/c
atom      x      y     z  occ Biso
Mg1  .25065  .6537 .2279 .900  .58
Mn1  .25065  .6537 .2279 .100  .58
Mn2  .25487 .02031 .2269 .744  .82
Mg2  .25487 .02031 .2269 .256  .82
SiA  .04220 .34061 .2806       .63
SiB  .54959 .83774 .2358       .64
O1A   .8671  .3378 .1725       .77
O1B   .3741  .8382 .1312       .82
O2A   .1188  .5006 .3237       .91
O2B   .6281  .9881 .3715       .96
O3A   .1042  .2677 .5875       .89
O3B   .6047  .7066 .4751       .88
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Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 5.2 GPa
_database_code_amcsd 0002050
9.4199 8.7830 5.0201 90 103.050 90 C2/c
atom     x     y     z  occ Biso
Mg1      0 .9064   .25 .836 1.09
Mn1      0 .9064   .25 .164 1.09
Mn2      0 .2812   .25 .264  .85
Mg2      0 .2812   .25 .736  .85
Si   .2945 .0910 .2187       .87
O1   .1225 .0881 .1409      1.01
O2   .3758 .2427 .3615       .97
O3   .3488 .0514 .9339      1.15
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Armenite
Download hom/armenite.pdf
Armbruster T
Download am/vol84/AM84_92.pdf
American Mineralogist 84 (1999) 92-101
Si,Al ordering in the double-ring silicate armenite, BaCa2Al6Si9O30.2H2O:
A single-crystal X-ray and 29Si MAS NMR study
_database_code_amcsd 0002054
18.660 10.697 13.874 90 90 90 Pnc2
atom       x      y      z occ  Biso
Ba    .25003 .75472 .06890     1.165
Ca1    .4182  .2475  .0516      1.11
Ca2    .0825  .2536  .0931      1.11
SiTd1  .2956  .4581  .2070       .36
AlTd2  .1302 -.0512 -.2970       .70
SiTd3  .5830  .3321  .2066       .49
SiTd4  .2081  .0460  .2103       .77
AlTd5  .3722  .9560  .2081       .49
SiTd6  .0857  .6609 -.2940       .54
AlTd7  .5889  .3328  .4352       .62
AlTd8  .0851  .6725 -.0662       .64
SiTd9  .2890  .4547  .4313       .42
SiTdA  .1252  .5325  .4324       .61
SiTdB  .3721  .9602  .4370       .44
SiTdC  .2090  .4597 -.0622       .72
AlTc1  .2511  .2530  .0719       .48
AlTc2      0      0  .0659       .33
SiTc3      0     .5  .0674       .34
SiTc4     .5      0  .0747       .82
AlTc5     .5     .5  .0746       .78
O11    .3851  .9925  .3276       1.0
O12    .2941  .4229  .3191       1.3
O13    .1077 -.0104 -.1780       1.0
O14    .4415  .6622  .3188       1.1
O15    .2049  .0820  .3245       1.1
O16    .9397  .1609  .3166       1.2
O21    .2079  .4973  .4604       1.0
O22    .1249  .7918 -.3221       1.3
O23    .1152  .8234 -.0376       1.1
O24    .3564  .5622  .1863       1.1
O25    .3380  .9270 -.0399       1.0
O26    .1464  .9455  .1867       1.1
O27    .3807  .7995  .1792        .8
O28    .2195  .5204  .1741        .8
O29    .2907  .4994 -.0353       1.2
O210   .2831  .9818  .1796       1.2
O211   .3784  .6875 -.0349       1.0
O212   .1604  .5806 -.0386       .77
O31    .0700  .4677  .1324        .9
O32    .0718  .4439 -.5030        .7
O33    .1925  .1708  .1470        .7
O34   -.0183  .1294  .1362       1.2
O35    .1876  .3388  .0042        .8
O36   -.0113  .3736  .0046       1.3
O37    .4832  .8764  .0086        .4
O38    .4871  .6373  .1404        .2
O39    .3119  .3350  .1419        .8
O310   .3069  .3352  .4989        .8
O311   .4311  .0444  .1370        .9
O312   .4258  .0405  .5061        .9
Wat1   .4252  .2516  .3738       2.0
Wat2   .0725  .2635  .2683       2.8
OCC     .255   .753  -.195 .11  1.58
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Heulandite
Download hom/heulandite.pdf
Wust T, Stolz J, Armbruster T
Download am/vol84/AM84_1126.pdf
American Mineralogist 84 (1999) 1126-1134
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
and single-crystal X-ray study
Sample: REE293
Tetrahedral sites were refined as Si
_database_code_amcsd 0002251
17.649 17.980 7.412 90 116.22 90 C2/m
atom       x      y     z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .17734 .32961 .0917             .0159  .0283  .0181 -.0002  .0086 -.0010
Si2   .28418 .41088 .4894             .0268  .0215  .0260 -.0006  .0141 -.0007
Si3   .29145 .19068 .2853             .0227  .0243  .0171 -.0017  .0107 -.0001
Si4   .43161 .29831 .5786             .0175  .0300  .0178  .0002  .0076 -.0002
Si5        0  .2771     0             .0159  .0344  .0179      0  .0067      0
Al1        0  .4221     0 .120   1.7
Al2     .488      0  .556  .13   3.6
Al3     .205     .5  .199  .08   3.0
NaB     .468     .5  .771  .39  11.0
O1     .2985     .5 .5263              .049   .022   .047      0   .021      0
O2     .2644  .1219 .3841              .059   .039   .050   .000   .040   .009
O3     .3131  .1556 .1120              .062   .049   .033   .000   .034  -.002
O4     .2253  .3965 .2459              .047   .041   .028  -.009   .010  -.009
O5        .5  .3208    .5              .052   .059   .062      0   .046      0
O6     .0785  .3327 .0409              .018   .041   .056   .000   .016   .007
O7     .3755  .2295 .4533              .048   .050   .047  -.018   .003  -.017
O8     .0179  .2246 .1894              .048   .058   .026  -.006   .008   .011
O9     .2150  .2501 .1882              .035   .037   .050   .013   .022   .012
O10    .3765  .3711 .5591              .032   .040   .067   .011   .021   .002
WatA1   .369      0  .348  .51   8.4
WatA2   .390      0   .51  .28 15.79
WatA3   .402      0  .235  .39 15.79
WatA4   .398      0  .061  .17   6.5
WatA5   .433      0  .788  .47  15.0
WatA6   .560      0  .036  .47  13.9
WatA8   .496   .091  .583  .37  11.9
WatA9   .478   .072  .707  .27  11.3
WatB1  .3930   .411  .097  .39  13.8
WatBb   .436   .430  .001  .47 15.79
WatB2   .512     .5  .564  .55  11.1
WatB3   .406     .5  .059  .14   3.7
WatC2   .212      0 -.014  .64   9.5
WatC3  .2582      0  .089  .52   3.0
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Heulandite
Download hom/heulandite.pdf
Wust T, Stolz J, Armbruster T
Download am/vol84/AM84_1126.pdf
American Mineralogist 84 (1999) 1126-1134
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
and single-crystal X-ray study
Sample: REE100
Tetrahedral sites were refined as Si
_database_code_amcsd 0002252
17.611 17.933 7.398  90 116.29 90 C2/m
atom       x      y      z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .17760 .33000  .0926             .0135  .0277  .0160  .0006  .0080 -.0008
Si2   .28447 .41110  .4904             .0245  .0211  .0244 -.0011  .0134 -.0010
Si3   .29189 .19069  .2854             .0196  .0229  .0147 -.0011  .0095  .0003
Si4   .43213 .29855  .5794             .0158  .0294  .0167  .0005  .0075  .0003
Si5        0 .27754      0             .0144  .0349  .0166      0  .0060      0
Al1        0  .4225      0 .119   1.6
Al2     .489      0   .550 .109   2.2
Al3     .203     .5   .200 .074   2.2
Nab     .466     .5   .767  .38  10.1
O1     .2988     .5  .5280              .050   .022   .044      0   .022      0
O2     .2652  .1218  .3846              .057   .039   .048   .001   .040   .010
O3     .1863  .3447 -.1126              .060   .049   .031   .005   .034   .001
O4     .2267  .3971  .2460              .048   .041   .026  -.012   .010  -.009
O5        .5  .3227     .5              .053   .064   .063      0   .049      0
O6     .0789  .3336  .0451              .016   .041   .054   .001   .016   .009
O7     .3760  .2298  .4535              .046   .053   .043  -.017   .001  -.016
O8     .4839  .2752  .8118              .049   .058   .025  -.008   .008   .012
O9     .2153  .2498  .1891              .029   .033   .045   .010   .020   .011
O10    .3767  .3710  .5630              .031   .040   .069   .010   .021   .002
WatA1   .373      0   .369  .56   8.1
WatA2   .444      0    .62  .15 15.79
WatA3   .400      0   .242  .43 15.79
WatA4   .395      0   .067  .15   4.4
WatA5   .440      0   .812  .49  12.7
WatA6   .563      0   .025  .41  12.5
WatA8   .496   .091   .591  .35 10.42
WatA9   .476   .076   .716  .16   4.7
WatB1   .395   .411   .105  .31  13.0
WatBb   .433   .430   .006  .46 15.79
WatB2   .511     .5   .561  .55  10.1
WatB3   .409     .5   .076  .12   2.3
WatC2   .215      0  -.008  .65   8.0
WatC3   .258      0   .085  .39   3.0
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Heulandite
Download hom/heulandite.pdf
Wust T, Stolz J, Armbruster T
Download am/vol84/AM84_1126.pdf
American Mineralogist 84 (1999) 1126-1134
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
and single-crystal X-ray study
Sample: DEHY323
Tetrahedral sites were refined as Si
_database_code_amcsd 0002253
17.583 17.695 7.408 90 116.52 90 C2/m
atom       x      y     z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .17822 .33236 .0912             .0147  .0357  .0186  .0009  .0078 -.0013
Si2   .28602 .41093 .4940             .0273  .0260  .0268  .0003  .0133  .0000
Si3   .29190 .19000 .2828             .0236  .0301  .0174 -.0006  .0109  .0009
Si4   .43360 .29733 .5820             .0184  .0351  .0188  .0020  .0081  .0006
Si5        0  .2813     0             .0162  .0420  .0178      0  .0057      0
Al1        0  .4210     0  .12   2.1
Al2     .489      0  .550  .13   3.7
Al3     .235     .5  .178 .033  2.37
NaB     .462     .5  .724  .19  8.01
O1     .3019     .5 .5391              .064   .030   .051      0   .022      0
O2     .2645  .1217 .3843              .070   .057   .064   .007   .050   .021
O3     .3144  .1508 .1146              .057   .060   .035   .014   .032   .005
O4     .2304  .3977 .2497              .040   .052   .033  -.010   .010  -.008
O5        .5  .3217    .5              .074   .087   .074      0   .065      0
O6     .0799  .3374 .0499              .018   .042   .047   .001   .014   .001
O7     .3757  .2298 .4517              .054   .062   .054  -.011   .000  -.021
O8     .0141  .2284 .1878              .049   .066   .028  -.003   .008   .013
O9     .2153  .2497 .1797              .033   .041   .043   .011   .022   .008
O10    .3792  .3713 .5719              .035   .054   .066   .015   .015  -.001
WatA1   .373      0  .380  .12   4.9
WatA3   .391      0  .296  .12   4.1
WatA4   .418      0  .100  .12  12.2
WatA6   .076     .5  .047  .25  5.92
WatA8   .505   .089  .620  .10   5.5
WatA9   .473   .080  .710  .15   4.7
WatB2   .525     .5  .612  .32 15.79
WatB3   .410     .5  .079  .17   2.3
WatC2   .224      0  .034  .30   4.2
WatC3   .259      0  .083  .22   2.9
Download AMC data (View Text File)
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Heulandite
Download hom/heulandite.pdf
Wust T, Stolz J, Armbruster T
Download am/vol84/AM84_1126.pdf
American Mineralogist 84 (1999) 1126-1134
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical
and single-crystal X-ray study
Sample: DEHY378
_database_code_amcsd 0002254
17.608 17.656 7.414 90 116.42 90 C2/m
atom       x      y     z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .17810 .33296 .0907             .0160  .0414  .0210  .0006  .0081 -.0021
Si2   .28613 .41108 .4939             .0298  .0282  .0280  .0003  .0133  .0007
Si3   .29161 .18976 .2820             .0271  .0358  .0204  .0001  .0129  .0017
Si4   .06675 .20343 .4196             .0204  .0409  .0201  .0029  .0087  .0007
Si5        0  .2810     0             .0176  .0460  .0180      0  .0055      0
Al1        0   .421     0  .10   2.6
Al2     .490      0  .555  .08   3.5
Al3     .229     .5  .180 .026  2.37
NaB     .481     .5  .660  .13  14.0
O1     .3022     .5 .5402              .071   .034   .048      0   .018      0
O2     .2628  .1220 .3823              .077   .069   .071   .007   .054   .026
O3     .3126  .1494 .1124              .057   .064   .034   .011   .029   .005
O4     .2285  .3996 .2485              .038   .061   .037  -.010   .009  -.010
O5         0  .1788    .5              .076   .097   .086      0   .068      0
O6     .0795  .3370 .0462              .019   .048   .051      0   .014      0
O7     .1238  .2721 .5499              .057   .067   .058  -.010   .003  -.024
O8     .0160  .2280 .1892              .053   .069   .033  -.004   .006   .013
O9     .2164  .2510 .1809              .038   .050   .047   .014   .026   .010
O10    .1220  .1297 .4358              .039   .062   .065   .016   .013  -.005
WatA1   .371      0   .37  .10   5.8
WatA3   .392      0   .31  .03   0.1
WatA4   .410      0   .12  .10   9.8
WatA6   .073     .5  .049  .18   5.2
WatA9   .479   .081  .696  .14   6.7
WatB2     .5     .5    .5  .16 15.79
WatB3   .411     .5  .083  .09   1.8
WatC2   .232      0  .049  .18   1.2
WatC3   .266      0   .10  .26   4.7
WatC33  .231     .5  -.01  .08  3.95
WatC4   .284      0   .23  .17   2.2
Download AMC data (View Text File)
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Clinotobermorite
Download hom/clinotobermorite.pdf
Merlino S, Bonaccorsi E, Armbruster T
Download am/vol84/AM84_1613.pdf
American Mineralogist 84 (1999) 1613-1621
Tobermorites: Their real structure and order-disorder (OD) character
_database_code_amcsd 0002328
11.274 7.344 11.468 99.18 97.19 90.03 C1
atom       x      y      z  Uiso
Si1    .8931  .2046  .1839 .0014
Si1A  -.8941 -.2096 -.1841 .0014
Si2    .9963 -.0362  .3553 .0056
Si2A  -.9950  .0383 -.3608 .0056
Si3    .8949 -.3726  .1869 .0018
Si3A  -.8946  .3688 -.1859 .0018
O1      .913   .124   .310  .013
O1A    -.916  -.128  -.309  .013
O11     .919  -.229   .316  .010
O11A   -.912   .227  -.309  .010
O2      .771  -.343   .115  .004
O2A    -.767   .348  -.108  .004
O21     .765   .149   .106  .008
O21A   -.767  -.151  -.111  .008
O3      .005  -.355   .111  .005
O3A     .003   .357  -.106  .005
O31     .002   .155   .099  .004
O31A    .005  -.161  -.105  .004
O4      .891   .431   .237  .009
O4A    -.895  -.432  -.238  .009
O5      .009  -.002   .497  .014
O6      .127  -.041   .311  .014
O6A    -.124   .053  -.319  .014
Wat6   -.335  -.051  -.683  .092
Wat6A   .342   .043   .699  .092
Ca1    .3640  .1072  .9228 .0023
Ca1A  -.3634 -.1042 -.9134 .0023
Ca3    .8679  .0998  .8981 .0024
Ca3A  -.8711 -.1001 -.9069 .0024
Ca2    .3113 -.0177  .4289  .025
Wat5    .514   .009   .511  .023
Wat7    .260  -.238   .537  .054
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Tobermorite
Download hom/tobermorite.pdf
Merlino S, Bonaccorsi E, Armbruster T
Download am/vol84/AM84_1613.pdf
American Mineralogist 84 (1999) 1613-1621
Tobermorites: Their real structure and order-disorder (OD) character
Sample: 9 Angstrom
_database_code_amcsd 0002329
11.156 7.303 9.566 101.08 92.83 89.98 C-1
atom     x      y      z  Uiso
Si1  .3859  .2158  .2234  .013
Si2  .3181 -.0193  .4343  .025
Si3  .3883  .6416  .2173  .015
O1    .390   .150   .377  .030
O11   .390  -.209   .371  .024
O2    .499   .663   .121  .024
O21   .502   .152   .136  .018
O3    .268   .649   .118  .013
O31   .267   .163   .133  .018
O4    .403   .441   .277  .022
O6    .179  -.040   .384  .041
OH6   .152   .488   .390  .050
Ca1  .3713  .0981 -.1040  .017
Ca2   .499   .460   .502  .035
Ca3  .3647  .5966 -.1175  .017
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Tobermorite
Download hom/tobermorite.pdf
Merlino S, Bonaccorsi E, Armbruster T
Download am/vol84/AM84_1613.pdf
American Mineralogist 84 (1999) 1613-1621
Tobermorites: Their real structure and order-disorder (OD) character
Sample: 11 Angstrom
_database_code_amcsd 0002330
6.735 7.385 22.487 90 90 123.25 Bm
atom     x     y      z  Uiso
Si1  .7581 .3862 .15738 .0054
Si2  .9087 .7531 .07116 .0086
Si3  .7592 .9697 .15773 .0056
O1    .771 .5059  .0942  .014
O2    .759  .178  .1327 .0127
O3    .985 .5369  .1982 .0090
O4    .519 .3063  .1942  .012
O5    .894  .746      0  .017
OH6   .188  .893  .0940  .018
Wat6  .270  .434  .0939  .045
O7    .770  .860  .0951  .015
O8    .523 .8110  .1951  .011
O9    .987 .0459  .1985  .010
Ca1  .2651 .4328 .20557 .0085
Ca3  .7499 .9228 .29348 .0074
Wat1  .427  .219      0   .14
Wat2  .879  .237      0  .061
Wat3  .422  .800      0   .13
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Kinoshitalite
Download hom/kinoshitalite.pdf
Gnos E, Armbruster T
Download am/vol85/AM85_242.pdf
American Mineralogist 85 (2000) 242-250
Kinoshitalite, Ba(Mg)3(Al2Si2)O10(OH,F)2, a brittle mica from a manganese
deposit in Oman: Paragenesis and crystal chemistry
_database_code_amcsd 0002348
5.316 9.230 10.197 90 100.06 90 C2/m
atom     x      y       z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba      .5     .5      .5  .94 1.521  .0210  .0190  .0179      0 .00359      0
K       .5     .5      .5  .06 1.521  .0210  .0190  .0179      0 .00359      0
Mg1      0     .5       0  .92   .84  .0113  .0091  .0118  .0026      0      0
Mn1      0     .5       0  .08   .84  .0113  .0091  .0118  .0026      0      0
Mg2      0 .16937       0 .912   .88  .0117  .0097  .0120      0  .0021      0
Mn2      0 .16937       0 .088   .88  .0117  .0097  .0120      0  .0021      0
SiT  .0750 .33339 -.27599   .5  .903  .0125  .0103  .0117 -.0002  .0026  .0002
AlT  .0750 .33339 -.27599   .5  .903  .0125  .0103  .0117 -.0002  .0026  .0002
H4     .09      0   -.192        2.2
O1   .0081     .5   .3395       1.49  .0243  .0148  .0156      0 -.0017      0
O2   .1656  .2193   .3393       1.49  .0197  .0216  .0161  .0050  .0056  .0040
O3   .1302  .3337  -.1106       1.16  .0147  .0123  .0172 -.0006  .0036  .0003
O4   .1315      0  -.1025       1.14  .0143  .0149  .0142      0  .0023      0
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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
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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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Cordierite
Download hom/cordierite.pdf
Geiger C A, Armbruster T, Khomenko V, Quartieri S
Download am/vol85/AM85_1255.pdf
American Mineralogist 85 (2000) 1255-1264
Cordierite I: The coordination of Fe2+
Sample: DA-1
_database_code_amcsd 0002493
17.072 9.727 9.351 90 90 90 Cccm
atom       x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Si21  .30746 .07779      0        .0050  .0039  .0056 -.00013      0       0
Si16       0      0    .25        .0051  .0059  .0051       0      0       0
Si23  .36489 .23727     .5        .0047  .0044  .0056 -.00059      0       0
Al26  .05090 .19210      0        .0045  .0052  .0059 -.00040      0       0
Al11     .25    .25 .25021        .0072  .0052  .0061 -.00169      0       0
MgM   .16264      0    .25  .930  .0056  .0059  .0081       0      0   .0000
FeM   .16264      0    .25  .070  .0056  .0059  .0081       0      0   .0000
NaCH0     .5      0     .5   .09 .04118 .02585 .06546  .00249      0       0
OCH1      .5      0    .25   .32 .09435 .09373 .04963       0      0       0
OCH2    .440      0    .25   .13 .04386 .13710 .03721       0      0 -.01927
O16   .06225 .08387 .15115        .0068  .0091  .0082  -.0010 -.0001   .0031
O11   .25272 .10278 .14116        .0104  .0067  .0075  -.0005  .0036  -.0007
O13   .32679 .31010 .64158        .0090  .0088  .0082  -.0013  .0020  -.0029
O21   .37770  .1845      0        .0097  .0100  .0171  -.0063      0       0
O26   .45699  .2475     .5        .0050  .0158  .0166  -.0025      0       0
O23   .33548 -.0793      0        .0133  .0048  .0173   .0029      0       0
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Cordierite
Download hom/cordierite.pdf
Geiger C A, Armbruster T, Khomenko V, Quartieri S
Download am/vol85/AM85_1255.pdf
American Mineralogist 85 (2000) 1255-1264
Cordierite I: The coordination of Fe2+
Sample: 42/IA
_database_code_amcsd 0002494
17.069 9.725 9.347 90 90 90 Cccm
atom       x       y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Si21  .30750  .07774      0      .00472 .00409  .0052 -.00028      0       0
Si16       0       0    .25       .0047  .0063  .0047       0      0       0
Si23  .36487  .23734     .5      .00417  .0050  .0054 -.00073      0       0
Al26  .05089  .19218      0       .0042  .0055  .0053 -.00066      0       0
Al11     .25     .25 .25025       .0069  .0053  .0057 -.00143      0       0
MgM   .16262       0    .25 .918  .0055  .0061  .0079       0      0  .00004
FeM   .16262       0    .25 .082  .0055  .0061  .0079       0      0  .00004
NaCH0     .5       0     .5  .07 .02378 .02869 .04720  .00059      0       0
OCH1      .5       0    .25  .31
OCH2    .446       0    .25  .14
O16   .06224  .08396 .15096       .0067  .0098  .0074  -.0013  .0001   .0036
O11   .25279  .10285 .14133       .0103  .0072  .0072  -.0007  .0033  -.0009
O13   .32678  .31029 .64167       .0084  .0093  .0076  -.0014  .0017  -.0023
O21   .37769   .1844      0       .0097  .0102  .0153  -.0056      0       0
O26   .45701   .2475     .5       .0050  .0159  .0158  -.0020      0       0
O23   .33551 -.07960      0       .0132  .0049  .0161   .0029      0       0
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Cordierite
Download hom/cordierite.pdf
Geiger C A, Armbruster T, Khomenko V, Quartieri S
Download am/vol85/AM85_1255.pdf
American Mineralogist 85 (2000) 1255-1264
Cordierite I: The coordination of Fe2+
Sample: C005
_database_code_amcsd 0002495
17.101 9.736 9.331 90 90 90 Cccm
atom      x       y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Si21 .30792  .07805      0       .00535 .00402 .00546 -.00028      0       0
Si16      0       0    .25        .0052  .0064  .0052       0      0       2
Si23 .36486  .23691     .5        .0047  .0049  .0052 -.00059      0       0
Al26 .05055  .19245      0        .0047 .00545  .0054 -.00035      0       0
Al11    .25     .25 .25005       .00743 .00561  .0055 -.00119      0       0
MgM  .16248       0    .25        .0058  .0060  .0084       0      0  -.0000
CH0      .5       0     .5
CH1      .5       0    .25
CH2  .45272       0    .25
O16  .06208  .08413 .15114        .0073  .0096  .0079  -.0011 -.0002      .0
O11  .25328  .10318 .14144        .0108  .0072  .0072  -.0007  .0036     -.0
O13  .32664  .30963 .64171        .0088  .0088  .0074  -.0016  .0020     -.0
O21  .37794  .18492      0        .0097  .0099  .0164  -.0055      0       0
O26  .45664  .24873     .5        .0045  .0150  .0161  -.0022      0       0
O23  .33579 -.07929      0        .0132  .0052  .0171   .0031      0       0
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Cabalzarite
 
Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S
Download am/vol85/AM85_1307.pdf
American Mineralogist 85 (2000) 1307-1314
Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2,
a new mineral of the tsumcorite group
Locality: Falotta, Graubunden, Switzerland
Sample: CABA11.5, Lausanne
_database_code_amcsd 0002514
8.925 6.143 7.352 90 115.25 90 C2/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)
CaM1      0     0      0       .0090  .0106  .0088  .0100      0  .0067      0
MgM2    .25   .25     .5 .392  .0040  .0033  .0041  .0038  .0006  .0007 -.0005
AlM2    .25   .25     .5 .408  .0040  .0033  .0041  .0038  .0006  .0007 -.0005
FeM2    .25   .25     .5 .177  .0040  .0033  .0041  .0038  .0006  .0007 -.0005
MnM2    .25   .25     .5 .023  .0040  .0033  .0041  .0038  .0006  .0007 -.0005
As   .91597    .5 .20844      .00491  .0036  .0067  .0049      0 .00225      0
Ow1   .3401    .5  .4089       .0102  .0067  .0182  .0060      0  .0031      0
O2    .3168     0  .3648       .0098  .0078  .0133  .0113      0  .0071      0
O3    .0371 .2771  .2519       .0084  .0078  .0075  .0103  .0011  .0039  .0004
O4    .2402    .5  .0187       .0140  .0086   .024  .0065      0  .0001      0
H11   .4278    .5  .4785   .5   .015
H14   .3321    .5  .3058        .052
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Cabalzarite
 
Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S
Download am/vol85/AM85_1307.pdf
American Mineralogist 85 (2000) 1307-1314
Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2,
a new mineral of the tsumcorite group
Locality: Falotta, Graubunden, Switzerland
Sample: CABA20, Bern
_database_code_amcsd 0002515
8.9284 6.1314 7.3439 90 115.494 90 C2/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)
CaM1      0     0      0      .0154  .0183  .0143  .0160      0  .0096      0
MgM2    .25   .25     .5 .410 .0100  .0100  .0106  .0116  .0004  .0039  .0000
AlM2    .25   .25     .5 .420 .0100  .0100  .0106  .0116  .0004  .0039  .0000
FeM2    .25   .25     .5 .040 .0100  .0100  .0106  .0116  .0004  .0039  .0000
MnM2    .25   .25     .5 .130 .0100  .0100  .0106  .0116  .0004  .0039  .0000
As   .91648    .5 .20931      .0092  .0081  .0109  .0086      0  .0038      0
O1    .3396    .5  .4103      .0166   .011   .025   .013      0  .0051      0
O2    .3169     0  .3636      .0174   .017   .022   .017      0   .011      0
O3    .0376 .2764  .2528      .0015   .015   .013   .017   .001  .0068 -.0004
O4    .2385    .5  .0186      .0213   .018   .029   .013      0   .002      0
H11    .450    .5    .43   .5   .07
H14    .294    .5   .270        .03
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