American Mineralogist Crystal Structure Database

57 matching records for this search.

Leucite
Download hom/leucite.pdf
Mazzi F, Galli E, Gottardi G
Download am/vol61/AM61_108.pdf
American Mineralogist 61 (1976) 108-115
The crystal structure of tetragonal leucite
_database_code_amcsd 0000496
13.090 13.090 13.750 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K    .3660 .3645 .1147      .0039  .0046  .0090 -.0006  .0000 -.0015
Al1  .0579 .3964 .1666 .32  .0015  .0010  .0013 -.0001 -.0001 -.0002
Al2  .1676 .6115 .1283 .32  .0012  .0014  .0011 -.0002 -.0001  .0003
Al3  .3924 .6418 .0860 .32  .0013  .0016  .0012  .0001  .0000 -.0002
Si1  .0579 .3964 .1666 .68  .0015  .0010  .0013 -.0001 -.0001 -.0002
Si2  .1676 .6115 .1283 .68  .0012  .0014  .0011 -.0002 -.0001  .0003
Si3  .3924 .6418 .0860 .68  .0013  .0016  .0012  .0001  .0000 -.0002
O1   .1318 .3131 .1100      .0042  .0025  .0033  .0000  .0006 -.0007
O2   .0921 .5107 .1303      .0039  .0024  .0036 -.0012  .0001  .0002
O3   .1453 .6798 .2275      .0033  .0030  .0016 -.0006  .0000 -.0001
O4   .1333 .6841 .0354      .0029  .0033  .0018  .0015  .0005  .0007
O5   .2900 .5772 .1205      .0023  .0025  .0035  .0007 -.0005  .0002
O6   .4826 .6174 .1667      .0027  .0026  .0026 -.0007  .0000  .0005
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 1
_database_code_amcsd 0000654
13.723 13.723 13.686 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ Biso
Al1  .1264 .1617 .4118 .47  .76
Si1  .1264 .1617 .4118 .53  .76
Si2  .1631 .4131  .125      .77
Na1  .1246     0   .25 .82 2.80
Na2      0   .25  .125 .23 2.84
O1   .1050 .3705 .2186     2.40
O2   .2218 .1028 .3633     1.86
O3   .3631 .2182 .1051     1.84
Wat  .1195 .1305  .125     6.03
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 2
_database_code_amcsd 0000655
13.727 13.727 13.686 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ Biso
Al1  .1264 .1618 .4117 .42 1.05
Si1  .1264 .1618 .4117 .58 1.05
Si2  .1632 .4132  .125      .98
Na1  .1242     0   .25 .84 2.76
Na2      0   .25  .125 .17 2.88
O1   .1055 .3712 .2191     2.64
O2   .2211 .1027 .3638     2.18
O3   .3634 .2190 .1056     2.22
Wat  .1194 .1306  .125     6.29
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 3
_database_code_amcsd 0000656
13.729 13.729 13.709 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ Biso
Al1  .1258 .1624 .4123 .40  .78
Si1  .1258 .1624 .4123 .60  .78
Si2  .1625 .4125  .125      .80
Na1  .1242     0   .25 .79 3.04
Na2      0   .25  .125 .48 2.29
O1   .1050 .3680 .2190     2.14
O2   .2206 .1040 .3642     2.13
O3   .3649 .2188 .1043     2.06
Wat  .1233 .1267  .125     6.01
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 4
_database_code_amcsd 0000657
13.733 13.729 13.712 90 90 90 Ibca
atom     x     y     z occ Biso
Al11 .1256 .1624 .4122 .44  .87
Si11 .1256 .1624 .4122 .56  .87
Al12 .4124 .1243 .1623 .38  .87
Si12 .4124 .1243 .1623 .62  .87
Si2  .1625 .4123 .1252      .88
Na11 .1247     0   .25 .77 2.87
Na12   .25 .1252     0 .74 2.91
Na2      0   .25  .125 .52 2.55
O11  .1048 .3676 .2189     2.23
O12  .3824 .1452 .4686     2.23
O21  .2207 .1040 .3641     2.18
O22  .1458 .4704 .3851     2.23
O31  .3650 .2189 .1043     2.17
O32  .4691 .3853 .1459     2.14
Wat  .1236 .1268 .1252     6.02
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 5
_database_code_amcsd 0000658
13.728 13.728 13.722 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ Biso
Al1  .1251 .1623 .4122 .35  .88
Si1  .1251 .1623 .4122 .65  .88
Si2  .1624 .4124  .125 .70  .83
Al2  .1624 .4124  .125 .30  .83
Na1  .1248     0   .25 .73 3.14
Na2      0   .25  .125 .58 2.80
O1   .1044 .3665 .2194     2.30
O2   .2196 .1041 .3649     2.34
O3   .3654 .2194 .1043     2.23
Wat  .1238 .1262  .125     6.59
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 6
_database_code_amcsd 0000659
13.721 13.721 13.735 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ Biso
Si1  .1244 .1624 .4124 .73  .83
Al1  .1244 .1624 .4124 .27  .83
Si2  .1623 .4123  .125 .55  .82
Al2  .1623 .4123  .125 .45  .82
Na1  .1252     0   .25 .61 2.57
Na2      0   .25  .125 .77 2.87
O1   .1038 .3640 .2200     2.32
O2   .2185 .1046 .3666     2.33
O3   .3663 .2202 .1048     2.36
Wat  .1256 .1244  .125     6.53
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Analcime
Download hom/analcime.pdf
Mazzi F, Galli E
Download am/vol63/AM63_448.pdf
American Mineralogist 63 (1978) 448-460
Is each analcime different?
ANA 7
_database_code_amcsd 0000660
13.727 13.714 13.740 90 90 90 Ibca
atom     x     y     z occ Biso
Si11 .1240 .1621 .4125 .70  .89
Al11 .1240 .1621 .4125 .30  .89
Si12 .4124 .1254 .1626 .81  .87
Al12 .4124 .1254 .1626 .19  .87
Si2  .1622 .4123 .1254 .50  .87
Al2  .1622 .4123 .1254 .50  .87
Na11 .1257     0   .25 .69 2.92
Na12   .25 .1248     0 .52 2.52
Na2      0   .25 .1246 .80 2.88
O11  .1039 .3632 .2206     2.14
O12  .3861 .1459 .4698     2.14
O21  .2181 .1046 .3658     2.17
O22  .1450 .4682 .3825     2.20
O31  .3676 .2197 .1047     2.27
O32  .4704 .3845 .1459     2.22
Wat  .1271 .1239 .1238     6.03
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Wairakite
Download hom/wairakite.pdf
Takeuchi Y, Mazzi F, Haga N, Galli E
Download am/vol64/AM64_993.pdf
American Mineralogist 64 (1979) 993-1001
The crystal structure of wairakite
_database_code_amcsd 0000740
13.692 13.643 13.560 90 90.5 90 I2/a
atom      x     y     z  occ Biso
Na11  .1318 .9997 .2561 .042 3.70
Na12a   .25 .1203     0 .034 2.20
Na12b   .75 .3763     0 .041 3.90
Ca2   .0115 .2474 .1160 .899 1.79
Na2   .0115 .2474 .1160 .059 1.79
Si11a .1122 .1580 .4175  .93 0.48
Al11a .1122 .1580 .4175  .07 0.48
Si11b .8714 .3381 .4056  .95 0.54
Al11b .8714 .3381 .4056  .05 0.54
Si12a .4221 .1310 .1599  .95 0.52
Al12a .4221 .1310 .1599  .05 0.52
Si12b .5971 .3728 .1682  .95 0.61
Al12b .5971 .3728 .1682  .05 0.61
Si2a  .1753 .4112 .1370  .16 0.54
Al2a  .1753 .4112 .1370  .84 0.54
Si2b  .8474 .0856 .1176  .16 0.53
Al2b  .8474 .0856 .1176  .84 0.53
O11a  .1099 .3484 .2274      1.25
O11b  .9095 .1464 .2139      1.20
O12a  .3834 .1376 .4660      1.16
O12b  .5983 .3501 .4791      1.02
O21a  .2029 .1165 .3575      1.54
O21b  .7763 .3999 .3796      1.45
O22a  .1282 .4626 .3863      1.41
O22b  .8355 .0357 .3548      1.34
O31a  .3976 .2243 .0891      1.53
O31b  .6444 .2780 .1144      1.55
O32a  .4868 .3896 .1280      1.65
O32b  .5405 .1218 .1639      1.46
Wat1  .1344 .1264 .1348      5.04
Watb  .8858 .3703 .1169      4.12
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Nekoite
Download hom/nekoite.pdf
Alberti A, Galli E
Download am/vol65/AM65_1270.pdf
American Mineralogist 65 (1980) 1270-1276
The structure of nekoite, Ca3Si6O15*7H2O, a new type of sheet silicate
Locality: Caxias do Sul, Rio Grande do Sul, Brazil
_database_code_amcsd 0000803
7.588 9.793 7.339 111.77 103.50 86.53 P1
atom      x      y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1   .5366  .1658  .4731      0.0136 0.0010 0.0075 0.0002 0.0013 0.0006
Ca2   .4671 -.1608  .5595      0.0133 0.0012 0.0068 0.0008 0.0024 0.0008
Ca3   .4493 -.1628  .0297      0.0138 0.0002 0.0072 0.0011 0.0016 0.0012
Si1   .1572  .1374  .0791  0.9
Si2  -.1287 -.1229 -.0428  1.7
Si3  -.1380 -.1058  .3978  1.0
Si4   .1602  .1414  .6624  1.2
Si5   .1802  .3783  .4897  1.2
Si6   .0695  .7051  .6358  1.3
O1   -.0218  .0291 -.0046  2.5
O2    .1023  .2796  .2485  2.2
O3   -.0366 -.2616 -.1835  2.1
O4    .3357  .0605  .1573  2.6
O5   -.3354 -.1078 -.1182  2.1
O6   -.0921 -.1487  .1810  2.9
O7    .1717  .1939 -.0926  1.7
O8   -.0323  .0384  .5439  2.6
O9   -.0697 -.2401  .4612  1.5
O10   .1169  .2931  .6219  1.4
O11  -.3558 -.0813  .3768  1.5
O12   .3313  .0589  .5923  2.3
O13   .0751  .5289  .5339  1.6
O14   .3995  .3923  .5464  2.2
O15   .2543  .7873  .7148  3.7
Wat1  .5054 -.4210 -.0770  3.9
Wat2  .5499 -.4132  .4586  4.9
Wat3  .7084  .2084  .8207  8.0
Wat4  .7141  .2183  .2877  7.4
Wat5  .0825  .5093  .0357  6.7
Wat6  .7598  .4588  .1661  5.2
Wat7  .2745 -.2432  .2251  2.2
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 8 from a lamproite rock, Puebla De Mula, Spain
_database_code_amcsd 0001380
5.317 9.207 10.232 90 99.98 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0756 .1668 .2269 .714  .0086  .0032  .0033  .0001  .0011 -.0001
Al   .0756 .1668 .2269 .286  .0086  .0032  .0033  .0001  .0011 -.0001
K        0    .5     0 .955  .0275  .0094  .0072      0  .0024      0
Ca       0    .5     0 .030  .0275  .0094  .0072      0  .0024      0
Na       0    .5     0 .015  .0275  .0094  .0072      0  .0024      0
Mg1      0     0    .5 .722  .0073  .0025  .0036      0  .0013      0
Al1      0     0    .5 .075  .0073  .0025  .0036      0  .0013      0
Cr1      0     0    .5 .016  .0073  .0025  .0036      0  .0013      0
Fe1      0     0    .5 .130  .0073  .0025  .0036      0  .0013      0
Mn1      0     0    .5 .007  .0073  .0025  .0036      0  .0013      0
Ti1      0     0    .5 .048  .0073  .0025  .0036      0  .0013      0
Mg2      0 .3347    .5 .722  .0093  .0044  .0043      0  .0013      0
Al2      0 .3347    .5 .075  .0093  .0044  .0043      0  .0013      0
Cr2      0 .3347    .5 .016  .0093  .0044  .0043      0  .0013      0
Fe2      0 .3347    .5 .130  .0093  .0044  .0043      0  .0013      0
Mn2      0 .3347    .5 .007  .0093  .0044  .0043      0  .0013      0
Ti2      0 .3347    .5 .048  .0093  .0044  .0043      0  .0013      0
O1   .0171     0 .1697       .0205  .0052  .0041      0  .0000      0
O2   .3256 .2311 .1692       .0167  .0066  .0041 -.0025  .0019 -.0005
O3   .1313 .1673 .3914       .0118  .0033  .0034 -.0001  .0012  .0001
O4   .1311    .5 .3979       .0090  .0041  .0040      0  .0014      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 9 from a lamproite rock, Cancarix, Spain
_database_code_amcsd 0001381
5.306 9.190 10.163 90 100.11 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0753 .1668 .2258 .727  .0090  .0028  .0028 -.0001  .0010 -.0001
Al   .0753 .1668 .2258 .273  .0090  .0028  .0028 -.0001  .0010 -.0001
K        0    .5     0 .952  .0257  .0087  .0071      0  .0022      0
Ca       0    .5     0 .006  .0257  .0087  .0071      0  .0022      0
Na       0    .5     0 .024  .0257  .0087  .0071      0  .0022      0
Mg1      0     0    .5 .808  .0108  .0037  .0043      0  .0016      0
Cr1      0     0    .5 .008  .0108  .0037  .0043      0  .0016      0
Fe1      0     0    .5 .094  .0108  .0037  .0043      0  .0016      0
Mn1      0     0    .5 .005  .0108  .0037  .0043      0  .0016      0
Ti1      0     0    .5 .059  .0108  .0037  .0043      0  .0016      0
Mg2      0 .3353    .5 .808  .0089  .0042  .0035      0  .0010      0
Cr2      0 .3353    .5 .008  .0089  .0042  .0035      0  .0010      0
Fe2      0 .3353    .5 .094  .0089  .0042  .0035      0  .0010      0
Mn2      0 .3353    .5 .005  .0089  .0042  .0035      0  .0010      0
Ti2      0 .3353    .5 .059  .0089  .0042  .0035      0  .0010      0
O1   .0220     0 .1682       .0221  .0042  .0038      0  .0013      0
O2   .3222 .2334 .1672       .0157  .0068  .0038 -.0020  .0019 -.0005
O3   .1309 .1672 .3911       .0098  .0039  .0030  .0000  .0007 -.0002
O4   .1317    .5 .4006       .0088  .0033  .0031      0  .0007      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 10 from a lamproite rock, Fortuna, Spain
_database_code_amcsd 0001382
5.322 9.228 10.102 90 100.25 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0743 .1670 .2232 .733  .0067  .0020  .0040 -.0001  .0008 -.0001
Al   .0743 .1670 .2232 .267  .0067  .0020  .0040 -.0001  .0008 -.0001
K        0    .5     0 .958  .0235  .0070  .0075      0  .0019      0
Ca       0    .5     0 .004  .0235  .0070  .0075      0  .0019      0
Na       0    .5     0 .016  .0235  .0070  .0075      0  .0019      0
Mg1      0     0    .5 .534  .0081  .0022  .0050      0  .0013      0
Al1      0     0    .5 .031  .0081  .0022  .0050      0  .0013      0
Cr1      0     0    .5 .018  .0081  .0022  .0050      0  .0013      0
Fe1      0     0    .5 .196  .0081  .0022  .0050      0  .0013      0
Mn1      0     0    .5 .010  .0081  .0022  .0050      0  .0013      0
Ti1      0     0    .5 .174  .0081  .0022  .0050      0  .0013      0
Mg2      0 .3353    .5 .534  .0071  .0038  .0044      0  .0013      0
Al2      0 .3353    .5 .031  .0071  .0038  .0044      0  .0013      0
Cr2      0 .3353    .5 .018  .0071  .0038  .0044      0  .0013      0
Fe2      0 .3353    .5 .196  .0071  .0038  .0044      0  .0013      0
Mn2      0 .3353    .5 .010  .0071  .0038  .0044      0  .0013      0
Ti2      0 .3353    .5 .174  .0071  .0038  .0044      0  .0013      0
O1   .0291     0 .1673       .0246  .0034  .0047      0  .0002      0
O2   .3187 .2368 .1663       .0149  .0064  .0039 -.0020  .0005 -.0003
O3   .1321 .1687 .3907       .0100  .0022  .0042 -.0004  .0009 -.0001
O4   .1308    .5 .4007       .0065  .0030  .0045      0  .0026      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 11 from a lamproite rock, Jummilla, Spain
_database_code_amcsd 0001383
5.315 9.204 10.168 90 100.13 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0749 .1669 .2255 .717  .0062  .0022  .0026  .0000  .0009  .0000
Al   .0749 .1669 .2255 .283  .0062  .0022  .0026  .0000  .0009  .0000
K        0    .5     0 .955  .0222  .0080  .0072      0  .0022      0
Ca       0    .5     0 .013  .0222  .0080  .0072      0  .0022      0
Na       0    .5     0 .030  .0222  .0080  .0072      0  .0022      0
Mg1      0     0    .5 .633  .0080  .0027  .0038      0  .0015      0
Al1      0     0    .5 .050  .0080  .0027  .0038      0  .0015      0
Cr1      0     0    .5 .024  .0080  .0027  .0038      0  .0015      0
Fe1      0     0    .5 .168  .0080  .0027  .0038      0  .0015      0
Mn1      0     0    .5 .009  .0080  .0027  .0038      0  .0015      0
Ti1      0     0    .5 .108  .0080  .0027  .0038      0  .0015      0
Mg2      0 .3364    .5 .633  .0070  .0042  .0034      0  .0010      0
Al2      0 .3364    .5 .050  .0070  .0042  .0034      0  .0010      0
Cr2      0 .3364    .5 .024  .0070  .0042  .0034      0  .0010      0
Fe2      0 .3364    .5 .168  .0070  .0042  .0034      0  .0010      0
Mn2      0 .3364    .5 .009  .0070  .0042  .0034      0  .0010      0
Ti2      0 .3364    .5 .108  .0070  .0042  .0034      0  .0010      0
O1   .0212     0 .1683       .0188  .0035  .0035      0  .0004      0
O2   .3230 .2327 .1674       .0126  .0062  .0033 -.0023  .0017 -.0006
O3   .1310 .1676 .3911       .0078  .0029  .0028  .0001  .0010 -.0001
O4   .1312    .5 .3998       .0075  .0028  .0031      0  .0013      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 12 from a lamproite rock, Jummilla, Spain
_database_code_amcsd 0001384
5.314 9.190 10.160 90 100.18 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0750 .1668 .2258 .726  .0071  .0038  .0034  .0001  .0011  .0001
Al   .0750 .1668 .2258 .274  .0071  .0038  .0034  .0001  .0011  .0001
K        0    .5     0 .947  .0239  .0093  .0080      0  .0027      0
Ca       0    .5     0 .002  .0239  .0093  .0080      0  .0027      0
Na       0    .5     0 .051  .0239  .0093  .0080      0  .0027      0
Mg1      0     0    .5 .696  .0085  .0046  .0045      0  .0017      0
Al1      0     0    .5 .013  .0085  .0046  .0045      0  .0017      0
Cr1      0     0    .5 .018  .0085  .0046  .0045      0  .0017      0
Fe1      0     0    .5 .166  .0085  .0046  .0045      0  .0017      0
Mn1      0     0    .5 .006  .0085  .0046  .0045      0  .0017      0
Ti1      0     0    .5 .089  .0085  .0046  .0045      0  .0017      0
Mg2      0 .3357    .5 .696  .0079  .0054  .0040      0  .0015      0
Al2      0 .3357    .5 .013  .0079  .0054  .0040      0  .0015      0
Cr2      0 .3357    .5 .018  .0079  .0054  .0040      0  .0015      0
Fe2      0 .3357    .5 .166  .0079  .0054  .0040      0  .0015      0
Mn2      0 .3357    .5 .006  .0079  .0054  .0040      0  .0015      0
Ti2      0 .3357    .5 .089  .0079  .0054  .0040      0  .0015      0
O1   .0214     0 .1686       .0202  .0053  .0043      0  .0014      0
O2   .3225 .2330 .1677       .0138  .0072  .0044 -.0025  .0021 -.0004
O3   .1307 .1674 .3910       .0081  .0048  .0036  .0001  .0012 -.0001
O4   .1311    .5 .3995       .0070  .0049  .0039      0  .0014      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 15 from a alkaline gabbro-peralkaline syenite rock, Mt St Hilaire, Quebec
_database_code_amcsd 0001385
5.329 9.235 10.190 90 100.20 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0742 .1671 .2250 .684  .0076  .0019  .0024  .0000  .0008 -.0001
Al   .0742 .1671 .2250 .316  .0076  .0019  .0024  .0000  .0008 -.0001
K        0    .5     0 .915  .0236  .0073  .0078      0  .0022      0
Ca       0    .5     0 .007  .0236  .0073  .0078      0  .0022      0
Na       0    .5     0 .015  .0236  .0073  .0078      0  .0022      0
Mg1      0     0    .5 .492  .0088  .0019  .0029      0  .0015      0
Al1      0     0    .5 .002  .0088  .0019  .0029      0  .0015      0
Cr1      0     0    .5 .002  .0088  .0019  .0029      0  .0015      0
Fe1      0     0    .5 .314  .0088  .0019  .0029      0  .0015      0
Mn1      0     0    .5 .008  .0088  .0019  .0029      0  .0015      0
Ti1      0     0    .5 .130  .0088  .0019  .0029      0  .0015      0
Mg2      0 .3368    .5 .492  .0064  .0028  .0027      0  .0006      0
Al2      0 .3368    .5 .002  .0064  .0028  .0027      0  .0006      0
Cr2      0 .3368    .5 .002  .0064  .0028  .0027      0  .0006      0
Fe2      0 .3368    .5 .314  .0064  .0028  .0027      0  .0006      0
Mn2      0 .3368    .5 .008  .0064  .0028  .0027      0  .0006      0
Ti2      0 .3368    .5 .130  .0064  .0028  .0027      0  .0006      0
O1   .0174     0 .1691       .0194  .0033  .0043      0  .0007      0
O2   .3243 .2311 .1678       .0145  .0056  .0033 -.0010  .0018 -.0007
O3   .1307 .1683 .3910       .0090  .0029  .0024 -.0006  .0004  .0004
O4   .1293    .5 .3964       .0108  .0034  .0028      0  .0010      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 16 from a monzonite-alkali syenite, Sande caldron, Norway
_database_code_amcsd 0001386
5.333 9.256 10.186 90 100.17 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0747 .1669 .2254 .708  .0078  .0026  .0053  .0003  .0010  .0000
Al   .0747 .1669 .2254 .292  .0078  .0026  .0053  .0003  .0010  .0000
K        0    .5     0 .968  .0267  .0092  .0124      0  .0025      0
Ca       0    .5     0 .009  .0267  .0092  .0124      0  .0025      0
Na       0    .5     0 .020  .0267  .0092  .0124      0  .0025      0
Mg1      0     0    .5 .467  .0112  .0030  .0049      0  .0010      0
Al1      0     0    .5 .027  .0112  .0030  .0049      0  .0010      0
Cr1      0     0    .5 .002  .0112  .0030  .0049      0  .0010      0
Fe1      0     0    .5 .413  .0112  .0030  .0049      0  .0010      0
Mn1      0     0    .5 .008  .0112  .0030  .0049      0  .0010      0
Ti1      0     0    .5 .077  .0112  .0030  .0049      0  .0010      0
Mg2      0 .3353    .5 .467  .0097  .0046  .0050      0  .0008      0
Al2      0 .3353    .5 .027  .0097  .0046  .0050      0  .0008      0
Cr2      0 .3353    .5 .002  .0097  .0046  .0050      0  .0008      0
Fe2      0 .3353    .5 .413  .0097  .0046  .0050      0  .0008      0
Mn2      0 .3353    .5 .008  .0097  .0046  .0050      0  .0008      0
Ti2      0 .3353    .5 .077  .0097  .0046  .0050      0  .0008      0
O1   .0297     0 .1678       .0283  .0036  .0074      0  .0010      0
O2   .3201 .2368 .1678       .0202  .0066  .0065 -.0027  .0008 -.0002
O3   .1310 .1679 .3905       .0112  .0032  .0050  .0000  .0013 -.0001
O4   .1291    .5 .3952       .0155  .0043  .0048      0 -.0002      0
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Biotite
Download hom/biotite.pdf
Brigatti M F, Galli E, Poppi L
Download am/vol76/AM76_1174.pdf
American Mineralogist 76 (1991) 1174-1183
Effect of Ti substitution in biotite-M crystal chemistry
Sample 17 from a quartz diorite, Capo Vaticano, Italy
_database_code_amcsd 0001387
5.323 9.215 10.210 90 100.14 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .0759 .1664 .2268 .691  .0056  .0033  .0035 -.0002  .0020  .0001
Al   .0759 .1664 .2268 .309  .0056  .0033  .0035 -.0002  .0020  .0001
K        0    .5     0 .914  .0212  .0095  .0106      0  .0050      0
Ca       0    .5     0 .001  .0212  .0095  .0106      0  .0050      0
Na       0    .5     0 .022  .0212  .0095  .0106      0  .0050      0
Mg1      0     0    .5 .415  .0073  .0023  .0033      0  .0010      0
Al1      0     0    .5 .064  .0073  .0023  .0033      0  .0010      0
Cr1      0     0    .5 .002  .0073  .0023  .0033      0  .0010      0
Fe1      0     0    .5 .432  .0073  .0023  .0033      0  .0010      0
Mn1      0     0    .5 .003  .0073  .0023  .0033      0  .0010      0
Ti1      0     0    .5 .066  .0073  .0023  .0033      0  .0010      0
Mg2      0 .3327    .5 .415  .0075  .0022  .0031      0  .0020      0
Al2      0 .3327    .5 .064  .0075  .0022  .0031      0  .0020      0
Cr2      0 .3327    .5 .002  .0075  .0022  .0031      0  .0020      0
Fe2      0 .3327    .5 .432  .0075  .0022  .0031      0  .0020      0
Mn2      0 .3327    .5 .003  .0075  .0022  .0031      0  .0020      0
Ti2      0 .3327    .5 .066  .0075  .0022  .0031      0  .0020      0
O1   .0145     0 .1712       .0188  .0049  .0098      0  .0035      0
O2   .3249 .2298 .1697       .0132  .0064  .0093 -.0008  .0036  .0001
O3   .1302 .1671 .3904       .0066  .0033  .0023 -.0014  .0014  .0008
O4   .1293    .5 .3954       .0162  .0045  .0004      0  .0000      0
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Terranovaite
 
Galli E, Quartieri S, Vezzalini G, Alberti A, Franzini M
Download am/vol82/AM82_423.pdf
American Mineralogist 82 (1997) 423-429
Terranovaite from Antarctica: A new 'pentasil' zeolite
_database_code_amcsd 0001886
9.747 23.880 20.068 90 90 90 Cmcm
atom      x     y     z occ Biso
Si1       0 .4524 .3281 .85 1.01
Al1       0 .4524 .3281 .15 1.01
Si2       0 .5440 .4396 .85 1.18
Al2       0 .5440 .4396 .15 1.18
Si3   .7919 .3604 .3728 .85 1.28
Al3   .7919 .3604 .3728 .15 1.28
Si4   .7917 .6392 .4694 .85 1.13
Al4   .7917 .6392 .4694 .15 1.13
Si5       0 .1806 .4414 .85 1.07
Al5       0 .1806 .4414 .15 1.07
Si6       0 .7321 .4365 .85 1.01
Al6       0 .7321 .4365 .15 1.01
Si7       0 .2697 .3272 .85 1.15
Al7       0 .2697 .3272 .15 1.15
Si8       0 .8252 .3289 .85 1.02
Al8       0 .8252 .3289 .15 1.02
O1        0 .4692   .25     3.41
O2        0 .5113 .3679     3.97
O3    .1367 .4160 .3453     3.74
O4        0    .5    .5     5.66
O5    .8630 .5836 .4415     3.97
O6    .1958 .3683 .4512     5.04
O7    .6325 .3623 .3488     3.16
O8    .8661 .3057 .3415     3.47
O9    .3663 .6374 .4453     2.34
O10   .8655 .6932 .4377     3.03
O11       0 .2124 .3685     2.93
O12       0 .7751 .4970     3.09
O13       0 .7648 .3656     2.39
O14       0 .2515   .25     3.28
O15       0 .8123   .25     4.01
Na1       0 .0458 .4442 .05   .7
Ca1       0 .0458 .4442 .05   .7
Wat1      0 .0458 .4442 .37   .7
Na2       0 .0403   .25 .08  1.6
Ca2       0 .0403   .25 .08  1.6
Wat2      0 .0403   .25 .56  1.6
Na3   .3578 .4603   .25 .11  9.2
Ca3   .3578 .4603   .25 .11  9.2
Wat3  .3578 .4603   .25 .76  9.2
Na4   .1457 .0399 .3495 .08  9.5
Ca4   .1457 .0399 .3495 .08  9.5
Wat4  .1457 .0399 .3495 .58  9.5
Na5       0 .6982   .25 .06  9.5
Ca5       0 .6982   .25 .06  9.5
Wat5      0 .6982   .25 .44  9.5
Na6       0 .9509 .4405 .06  9.5
Ca6       0 .9509 .4405 .06  9.5
Wat6      0 .9509 .4405 .44  9.5
Na7   .9089 .1288   .25 .06  9.5
Ca7   .9089 .1288   .25 .06  9.5
Wat7  .9089 .1288   .25 .44  9.5
Na8   .3519 .4804 .4598 .04  8.2
Ca8   .3519 .4804 .4598 .04  8.2
Wat8  .3519 .4804 .4598 .29  8.2
Na9       0 .9651 .3547 .03  4.1
Ca9       0 .9651 .3547 .03  4.1
Wat9      0 .9651 .3547 .20  4.1
Na10      0 .5972   .25 .06 11.8
Ca10      0 .5972   .25 .06 11.8
Wat10     0 .5972   .25 .44 11.8
Na11  .3056 .1983   .25 .05  9.5
Ca11  .3056 .1983   .25 .05  9.5
Wat11 .3056 .1983   .25 .37  9.5
Na12  .1901 .0815 .1907 .02  8.7
Ca12  .1901 .0815 .1907 .02  8.7
Wat12 .1901 .0815 .1907 .16  8.7
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Lizardite-2H2
 
Brigatti M F, Galli E, Medici L, Poppi L
Download am/vol82/AM82_931.pdf
American Mineralogist 82 (1997) 931-935
Crystal structure refinement of aluminian lizardite-2H2
_database_code_amcsd 0001942
5.334 5.334 14.370 90 90 120 P6_3
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Si1      0     0 .1303 .71      .01160 .01160 .00194 .00586       0       0
Al1      0     0 .1303 .29      .01160 .01160 .00194 .00586       0       0
Si2    2/3   1/3 .1285 .71      .00890 .00890 .00133 .00445       0       0
Al2    2/3   1/3 .1285 .29      .00890 .00890 .00133 .00445       0       0
Mg   .6695 .0020 .3215 .78      .01101 .01347 .00190 .00902 -.00004 -.00072
Fe   .6695 .0020 .3215 .04      .01101 .01347 .00190 .00902 -.00004 -.00072
Al   .6695 .0020 .3215 .18      .01101 .01347 .00190 .00902 -.00004 -.00072
H4      .3   .04  .459      3.2
H5     1/3   2/3  .179      3.8
O1       0     0 .2412          .01523 .01523 .00472 .00773       0       0
O2     2/3   1/3 .2471          .02695 .02695 .00315 .01406       0       0
O3   .7829 .1179 .0899          .02695 .03280 .00315 .01757 -.00113 -.00301
O4   .3356 .0038 .3916          .01757 .02460 .00242 .00586  .00034 -.00339
O5     1/3   2/3 .2469          .01406 .01406 .00097 .00703       0       0
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Gonnardite
Download hom/gonnardite.pdf
Artioli G, Galli E
Download am/vol84/AM84_1445.pdf
American Mineralogist 84 (1999) 1445-1450
Gonnardite: Re-examination of holotype material, and discreditation of
tetranatrolite
_database_code_amcsd 0002315
13.2670 13.2670 6.6023 90 90 90 I-42d
atom     x     y     z occ Uiso
Si1      0     0     0 .57 .025
Al1      0     0     0 .43 .025
Si2  .1319 .0512 .3845 .57 .029
Al2  .1319 .0512 .3845 .43 .029
Ca   .3005   .25  .125 .23 .013
Na   .3005   .25  .125 .58 .013
O1     .25 .0949  .375     .031
O2   .0903 .4478  .101     .029
O3   .4373 .3721  .026     .027
OW1    .25 .3651  .375     .046
OW2   .139  .235  .051 .35 .037
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Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Wat represents an unknown distribution across the Wat sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001,Wat8.06]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-RT, T = 25 C
_database_code_amcsd 0003579
20.291 23.840 12.807 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18888 .18535  .6719  .24  .0252  .0267   .020  .0284 -.0007   .0024 -.0020
Si1    .18888 .18535  .6719  .76  .0252  .0267   .020  .0284 -.0007   .0024 -.0020
Al2    .19034 .02428  .3298  .33  .0276   .030  .0295  .0222  .0003  -.0020 -.0014
Si2    .19034 .02428  .3298  .67  .0276   .030  .0295  .0222  .0003  -.0020 -.0014
Al3    .07700 .18526  .8355  .26  .0250  .0264   .019  .0295  .0005   .0002  .0010
Si3    .07700 .18526  .8355  .74  .0250  .0264   .019  .0295  .0005   .0002  .0010
Al4    .07744 .02186  .1645  .26  .0257   .025  .0285  .0232  .0005   .0005  .0005
Si4    .07744 .02186  .1645  .74  .0257   .025  .0285  .0232  .0005   .0005  .0005
Al5    .22159 .08334  .5383  .07  .0257   .026   .024  .0262 -.0005   .0007 -.0032
Si5    .22159 .08334  .5383  .93  .0257   .026   .024  .0262 -.0005   .0007 -.0032
Al6    .12247 .08391  .9660  .05  .0250   .025   .023  .0262 -.0007  -.0000  .0047
Si6    .12247 .08391  .9660  .95  .0250   .025   .023  .0262 -.0007  -.0000  .0047
O1      .1887    .25  .6288        .039   .062   .019 .03577   .000  .00593   .000
O2      .1191  .1713  .7297        .044   .044   .041   .046  -.002    .010  -.004
O3      .1962  .1456  .5686        .044   .057   .032   .041   .006    .000  -.006
O4      .1897  .0703  .4254        .048   .065   .046   .033   .001   -.006  -.009
O5      .1183  .0321  .2727        .048   .038   .067   .038  -.000   -.006  -.006
O6      .0899    .25  .8737        .035   .042   .023 .03829   .000 -.00304   .000
O7          0  .1755  .8034        .043   .027   .044   .055   .000       0  -.010
O8          0  .0258  .1946        .048   .031   .070   .041   .000       0   .003
O9      .1960  .0388  .6221        .059   .099   .037   .039  -.005    .014   .008
O10     .0986  .1457  .9338        .048   .071   .029   .042   .002   -.005   .006
O11     .0950  .0721  .0820        .052   .073   .044   .037  -.004    .016   .009
O12     .2005  .0819  .9702        .078   .025   .099   .110  -.002    .000   .039
O13     .0952  .0385  .8859        .058   .096   .032   .045  -.005   -.016  -.010
O14       .25  .1752    .75        .051   .049   .048   .053   .000   -.019   .000
O15       .25 -.0395    .75        .054   .046   .071   .043   .000   -.005   .000
Wat1      0     .179   .108  .48   .144
Wat2   .190     .162   .207  .42   .101
Wat3   .194      .25   .045  .47   .110
Wat4   .110     .165   .403  .38   .131
Wat5      0     .164   .592  .36   .113
Wat6      0     .030   .410  .42   .137
Wat7   .071     .124   .402  .36   .109
Wat8   .050     .076   .619  .40   .140
Wat9   .153      .25   .235  .32   .057
Wat10  .130      .25   .082  .37   .144
Wat11  .208      .25   .405  .21   .125
Wat12    .197    .25   .233  .37   .091
Wat13       0   .086   .414  .24   .103
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Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-150, T = 150 C
_database_code_amcsd 0003580
20.299 23.746 12.814 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18772 .18509  .6730  .22  .0348  .0373  .0278  .0392 -.0004   .0042 -.0032
Si1    .18772 .18509  .6730  .78  .0348  .0373  .0278  .0392 -.0004   .0042 -.0032
Al2    .18924 .02419  .3300  .30  .0370  .0407  .0393  .0309  .0012  -.0049 -.0014
Si2    .18924 .02419  .3300  .70  .0370  .0407  .0393  .0309  .0012  -.0049 -.0014
Al3    .07707 .18423  .8381  .23  .0358  .0334  .0284  .0454  .0007   .0024  .0038
Si3    .07707 .18423  .8381  .77  .0358  .0334  .0284  .0454  .0007   .0024  .0038
Al4    .07787 .02185  .1628  .23  .0339  .0324  .0382  .0311  .0016  -.0009  .0027
Si4    .07787 .02185  .1628  .77  .0339  .0324  .0382  .0311  .0016  -.0009  .0027
Al5    .21928 .08334  .5382  .04  .0338  .0351  .0322  .0341 -.0016   .0002 -.0061
Si5    .21928 .08334  .5382  .96  .0338  .0351  .0322  .0341 -.0016   .0002 -.0061
Al6    .12439 .08374  .9624  .03  .0352  .0349  .0325  .0380 -.0021  -.0022  .0060
Si6    .12439 .08374  .9624  .97  .0352  .0349  .0325  .0380 -.0021  -.0022  .0060
O1      .1827    .25  .6340        .055   .081   .032   .050      0    .003      0
O2      .1190  .1666  .7333        .055   .049   .052   .062  -.004    .015  -.005
O3      .1948  .1453  .5706        .060   .085   .042   .052   .013    .000  -.017
O4      .1922  .0710  .4228        .059   .080   .051   .044   .002   -.015  -.011
O5      .1170  .0315  .2726        .065   .057   .086   .052   .008   -.016  -.011
O6      .0880    .25  .8667        .058   .075   .029   .069      0    .004      0
O7          0  .1696  .8097        .063   .033   .062   .092      0       0   .006
O8          0  .0261  .1915        .071   .030   .090   .091      0       0  -.017
O9      .1869  .0393  .6189        .073   .113   .051   .053  -.013    .015   .003
O10     .1020  .1467  .9367        .062   .095   .035   .054   .009   -.009   .006
O11     .0985  .0678  .0756        .071   .103   .061   .047  -.005    .014   .017
O12     .2029  .0778  .9580        .091   .040   .122   .111  -.002   -.003   .028
O13     .0925  .0427  .8759        .068   .087   .047   .068  -.010   -.004  -.014
O14       .25  .1756    .75        .064   .055   .055   .081      0   -.021      0
O15       .25 -.0320    .75        .073   .055   .110   .053      0   -.015      0
Ca1     .0717  .0787  .6767 .278   .068   .075   .048   .080  -.009   -.018   .005
Ca2         0  .0278  .3690 .031   .059
Ca3         0  .1453  .0865 .083   .083
Wat1     .038   .077   .639  .31   .115
Wat2     .297   .226   .493  .14   .109
Wat3     .051   .079   .483  .16   .126
Wat4        0   .151   .588  .09   .123
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-350, T = 350 C
_database_code_amcsd 0003581
20.053 23.838 12.850 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18703 .18526  .6745  .23  .0381  .0419  .0319  .0404  .0013   .0009 -.0040
Si1    .18703 .18526  .6745  .77  .0381  .0419  .0319  .0404  .0013   .0009 -.0040
Al2    .18929 .02486  .3301  .31  .0413  .0460  .0458  .0319  .0025  -.0037 -.0033
Si2    .18929 .02486  .3301  .69  .0413  .0460  .0458  .0319  .0025  -.0037 -.0033
Al3    .07692 .18450  .8410  .23  .0412  .0367  .0322  .0547  .0020   .0046  .0066
Si3    .07692 .18450  .8410  .77  .0412  .0367  .0322  .0547  .0020   .0046  .0066
Al4    .07832 .02062  .1630  .20  .0391  .0339  .0463  .0368  .0000  -.0000  .0008
Si4    .07832 .02062  .1630  .80  .0391  .0339  .0463  .0368  .0000  -.0000  .0008
Al5    .21870 .08387  .5390  .05  .0407  .0439  .0396  .0383 -.0030   .0002 -.0079
Si5    .21870 .08387  .5390  .95  .0407  .0439  .0396  .0383 -.0030   .0002 -.0079
Al6    .12429 .08451  .9639  .04  .0443  .0462  .0404  .0460 -.0038  -.0042  .0075
Si6    .12429 .08451  .9639  .96  .0443  .0462  .0404  .0460 -.0038  -.0042  .0075
O1      .1823    .25  .6386        .058   .082   .034   .056      0    .002      0
O2      .1200  .1655  .7383        .063   .061   .058   .070  -.006    .019  -.004
O3      .1922  .1439  .5741        .066   .087   .052   .057   .011   -.000  -.020
O4      .1916  .0690  .4263        .067   .088   .061   .050   .002   -.014  -.017
O5      .1176  .0301  .2715        .072   .060   .098   .057   .007   -.017  -.008
O6      .0873    .25  .8671        .066   .081   .034   .083      0    .002      0
O7          0  .1689  .8104        .068   .032   .076   .094      0       0  -.000
O8          0  .0221  .1882        .085   .039   .114   .100      0       0  -.021
O9      .1902  .0398  .6243        .087   .142   .057   .060  -.019    .014   .009
O10     .1007  .1465  .9392        .071   .104   .042   .064   .004   -.007   .011
O11     .0987  .0650  .0743        .078   .105   .071   .056  -.004    .015   .024
O12     .2030  .0806  .9588        .106   .041   .148   .128  -.004   -.011   .036
O13     .0950  .0439  .8735        .078   .104   .055   .073  -.020   -.004  -.014
O14       .25  .1745    .75        .071   .061   .074   .077      0   -.027      0
O15       .25 -.0339    .75        .079   .059   .120   .056      0   -.019      0
Ca1     .0785  .0797  .6956 .284   .084   .124   .055   .072  -.012   -.020   .003
Ca2         0  .0859  .7456 .135   .115
Ca3         0  .1388  .0729 .028   .070
Ca3b        0  .0862 -.0469 .022   .062
Ca4     .1944  .0807  .7831 .109   .069
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-500, T = 500 C
_database_code_amcsd 0003582
20.041 23.814 12.869 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18720 .18501  .6746  .22  .0427  .0475  .0363  .0441  .0009   .0012 -.0054
Si1    .18720 .18501  .6746  .78  .0427  .0475  .0363  .0441  .0009   .0012 -.0054
Al2    .18952 .02465  .3305  .30 .04557  .0487  .0519  .0359  .0024  -.0051 -.0027
Si2    .18952 .02465  .3305  .70 .04557  .0487  .0519  .0359  .0024  -.0051 -.0027
Al3    .07665 .18452  .8404  .24  .0463  .0405  .0371  .0613  .0023   .0061  .0073
Si3    .07665 .18452  .8404  .76  .0463  .0405  .0371  .0613  .0023   .0061  .0073
Al4    .07831 .01987  .1633  .23  .0442  .0380  .0533  .0410 -.0003   .0009  .0013
Si4    .07831 .01987  .1633  .77  .0442  .0380  .0533  .0410 -.0003   .0009  .0013
Al5    .21889 .08420  .5376  .04  .0448  .0468  .0451  .0422 -.0024   .0002 -.0080
Si5    .21889 .08420  .5376  .96  .0448  .0468  .0451  .0422 -.0024   .0002 -.0080
Al6    .12373 .08518  .9669  .04  .0483  .0489  .0459  .0499 -.0042  -.0044  .0081
Si6    .12373 .08518  .9669  .96  .0483  .0489  .0459  .0499 -.0042  -.0044  .0081
O1      .1841    .25  .6405        .067   .094   .036   .069      0    .004      0
O2      .1208  .1660  .7388        .072   .068   .067   .080  -.007    .024  -.007
O3      .1924  .1442  .5740        .072   .095   .057   .063   .012   -.001  -.021
O4      .1905  .0685  .4266        .072   .092   .070   .053   .004   -.014  -.021
O5      .1181  .0280  .2720        .077   .064   .106   .059   .003   -.018  -.006
O6      .0868    .25  .8666        .076   .095   .037   .094      0    .004      0
O7          0  .1687  .8087        .075   .037   .081   .104      0       0   .002
O8          0  .0194  .1903        .087   .046   .117   .098      0       0  -.006
O9      .1948  .0400  .6247        .100   .170   .062   .068  -.021    .017   .010
O10     .0991  .1465  .9394        .080   .113   .050   .075   .006   -.010   .016
O11     .0966  .0662  .0774        .081   .104   .077   .061  -.006    .015   .021
O12     .2027  .0829  .9641        .115   .041   .168   .133  -.005   -.006   .036
O13     .0967  .0436  .8776        .088   .122   .064   .077  -.018   -.007  -.013
O14       .25  .1716    .75        .079   .068   .084   .084      0   -.033      0
O15       .25 -.0344    .75        .088   .064   .135   .064      0   -.020      0
Ca1     .0772  .0803  .7043 .243   .098   .147   .063   .084  -.010   -.036   .003
Ca2         0  .0858  .7532 .120   .110
Ca3         0  .1267  .0550 .023   .066
Ca4     .1929  .0789  .7779 .166   .074
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-150-R, T = 150 C
_database_code_amcsd 0003583
20.087 23.800 12.805 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18746 .18525  .6732  .23  .0350  .0373  .0286  .0390  .0004   .0040 -.0033
Si1    .18746 .18525  .6732  .77  .0350  .0373  .0286  .0390  .0004   .0040 -.0033
Al2    .18913 .02434  .3300  .31  .0375  .0420  .0394  .0308  .0016  -.0062 -.0018
Si2    .18913 .02434  .3300  .69  .0375  .0420  .0394  .0308  .0016  -.0062 -.0018
Al3    .07719 .18446  .8389  .24  .0357  .0326  .0277  .0466  .0021   .0018  .0037
Si3    .07719 .18446  .8389  .76  .0357  .0326  .0277  .0466  .0021   .0018  .0037
Al4    .07795 .02185  .1630  .22  .0340  .0314  .0380  .0324  .0011  -.0002  .0022
Si4    .07795 .02185  .1630  .78  .0340  .0314  .0380  .0324  .0011  -.0002  .0022
Al5    .21920 .08338  .5392  .06  .0351  .0358  .0341  .0351 -.0020   .0004 -.0065
Si5    .21920 .08338  .5392  .94  .0351  .0358  .0341  .0351 -.0020   .0004 -.0065
Al6    .12437 .08371  .9614  .01  .0363  .0371  .0330  .0386 -.0021  -.0022  .0065
Si6    .12437 .08371  .9614  .99  .0363  .0371  .0330  .0386 -.0021  -.0022  .0065
O1      .1822    .25  .6347        .053   .079   .028   .050      0    .004      0
O2      .1191  .1664  .7341        .054   .047   .053   .059  -.004    .012  -.006
O3      .1942  .1448  .5714        .061   .085   .042   .054   .014   -.001  -.017
O4      .1927  .0704  .4237        .060   .083   .052   .043   .001   -.017  -.014
O5      .1165  .0316  .2729        .065   .061   .084   .050   .012   -.016  -.009
O6      .0885    .25  .8668        .058   .077   .029   .065      0    .002      0
O7          0  .1702  .8095        .061   .027   .069   .087      0       0   .012
O8          0  .0265  .1906        .072   .034   .088   .093      0       0  -.022
O9      .1863  .0395  .6210        .075   .116   .050   .057  -.014    .017   .004
O10     .1019  .1463  .9374        .060   .089   .034   .055   .005   -.009   .007
O11     .0995  .0667  .0749        .071   .103   .061   .047  -.006    .016   .017
O12     .2026  .0782  .9558        .092   .038   .118   .117  -.001   -.001   .025
O13     .0925  .0430  .8741        .068   .088   .046   .068  -.010   -.005  -.012
O14       .25  .1761    .75        .062   .051   .055   .080      0   -.016      0
O15       .25 -.0328    .75        .073   .056   .107   .054      0   -.010      0
Ca1     .0727  .0791  .6767 .289   .071   .080   .045   .086  -.006   -.013   .008
Ca2         0  .0161  .3770 .034   .085
Ca3         0   .142   .087 .063   .081
Wat1     .039   .078   .644  .38   .134
Wat2     .301   .218   .514  .12   .097
Wat3     .050   .078   .491  .19   .127
Wat4        0   .138   .589  .06   .101
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-RT-R, T = 25 C
_database_code_amcsd 0003584
20.295 23.843 12.802 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18883 .18540  .6721  .26  .0257   .028   .022   .026 -.0004   .0011 -.0022
Si1    .18883 .18540  .6721  .74  .0257   .028   .022   .026 -.0004   .0011 -.0022
Al2    .19043 .02428  .3300  .32  .0258   .031   .030   .020  .0003  -.0016 -.0009
Si2    .19043 .02428  .3300  .68  .0258   .031   .030   .020  .0003  -.0016 -.0009
Al3    .07696 .18537  .8355  .26  .0255   .027   .019   .029  .0006  -.0000  .0013
Si3    .07696 .18537  .8355  .74  .0255   .027   .019   .029  .0006  -.0000  .0013
Al4    .07748 .02163  .1648  .26  .0262   .026   .030   .021  .0002   .0007  .0010
Si4    .07748 .02163  .1648  .74  .0262   .026   .030   .021  .0002   .0007  .0010
Al5     .2219 .08343  .5383  .07  .0271   .028   .027   .025 -.0011   .0007 -.0036
Si5     .2219 .08343  .5383  .93  .0271   .028   .027   .025 -.0011   .0007 -.0036
Al6     .1221 .08402  .9664  .06  .0272   .029   .024   .027 -.0006  -.0001  .0046
Si6     .1221 .08402  .9664  .94  .0272   .029   .024   .027 -.0006  -.0001  .0046
O1      .1881    .25  .6282        .039   .060   .025   .033      0    .004      0
O2      .1190  .1709  .7304        .045   .046   .041   .046  -.004    .013  -.005
O3      .1957  .1454  .5687        .043   .060   .032   .035   .005    .002  -.005
O4      .1896  .0700  .4260        .047   .061   .045   .034   .003   -.008  -.009
O5      .1184  .0316  .2731        .049   .036   .070   .038      0   -.009  -.007
O6      .0899    .25  .8736        .036   .043   .024   .039      0   -.005      0
O7          0  .1755  .8031        .043   .025   .043   .061      0       0  -.011
O8          0  .0254  .1961        .048   .027   .075   .041      0       0   .003
O9      .1973  .0390  .6230        .060   .102   .038   .039  -.006    .012   .007
O10     .0980  .1458  .9342        .049   .073   .030   .041   .006   -.007   .007
O11     .0944  .0721  .0828        .052   .073   .043   .037  -.003    .016   .007
O12     .2002  .0826  .9715        .082   .027   .108   .109  -.000    .002   .040
O13     .0961  .0386  .8859        .058   .093   .032   .048  -.006   -.011  -.010
O14       .25  .1758    .75        .052   .046   .055   .053      0   -.020      0
O15       .25 -.0401    .75        .055   .046   .072   .045      0   -.010      0
Wat1        0   .179   .116  .35   .128
Wat2     .191   .162   .209  .29   .108
Wat3     .191    .25   .045  .34   .105
Wat4     .103   .158   .406  .26   .105
Wat5        0   .172   .578  .28   .100
Wat6        0   .032   .403 .336   .104
Wat7     .069   .123   .400  .35   .098
Wat8     .055  .0781   .618  .34   .102
Wat9     .155    .25   .123 .386   .058
Wat10    .125    .25   .108  .27   .121
Wat11    .194    .25   .140  .22   .143
Wat12    .200    .25   .122  .28   .089
Wat13       0   .103   .395  .24   .104
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
 
Mazzite-Na
 
Arletti R, Galli E, Vezzalini G, Wise W S
Download am/vol90/AM90_1186.pdf
American Mineralogist 90 (2005) 1186-1191
Mazzite-Na, a new zeolite from Boron, California:
Its description and crystal structure
Sample: US Borax Mine, Boron, Ca
_database_code_amcsd 0003819
18.2343 18.2343 7.6371 90 90 120 P6_3/mmc
atom      x      y      z  occ  Uiso
Na1     1/3    2/3    .25  .24   .06
Na2      .5      0      0  .77  .119
Na3    .032   .144   .040  .26   .19
Si1  .15791 .49004    1/4      .0162
Si2  .35457 .09295  .0457      .0162
O1    .2580  .5161    1/4       .032
O2    .4246  .8493    1/4       .037
O3    .3829  .0977    1/4      .0258
O4    .4357  .1092 -.0721      .0308
O5    .1625  .3250 -.0046      .0284
O6    .2727      0      0      .0275
Wat1  .4658  .9316   .719  .44  .076
Wat2    1/3    2/3   .963  .63   .18
Wat2A   1/3    2/3   .056  .19  .021
Wat3   .243   .680    3/4  .24   .13
Wat5   .130  -.004    3/4  .46   .25
Wat6   .089   .177    1/4  .36   .15
Wat7   .078  -.078    3/4  .12   .07
Wat8   .437   .874   .704  .08   .03
Download AMC data (View Text File)
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View JMOL 3-D Structure
 
Direnzoite
 
Galli E, Gualtieri A F
 
American Mineralogist 93 (2008) 95-102
Direnzoite, [NaK6MgCa2(Al13Si47O120)*36H2O], a new zeolite from Massif Central
(France): Description and crystal structure
Locality: Massif Central, France
Note: changed O11(y) sign
_database_code_amcsd 0004494
7.57887 18.20098 26.15387 90 90 90 *Pmmn
-.25 -.25 0
atom        x       y       z   occ Uiso
Na        .25     .25  .27888   .47 .026
K1          0       0       0   .62 .109
K2        .25     .75  .44103   .58 .093
K3        .25  .10243  .72780   .59 .116
Mg        .25     .25  .09106   .72 .035
Ca     .10841  .65747  .31287   .28 .100
AlT1     -.25  .15917 -.00519 .3493 .017
SiT1     -.25  .15917 -.00519 .6507 .017
AlT2     -.25  .07632  .10297 .3287 .017
SiT2     -.25  .07632  .10297 .6713 .017
AlT3     -.25  .15851  .21054 .3219 .017
SiT3     -.25  .15851  .21054 .6781 .017
AlT4   .04716  .16887 -.09235 .4863 .017
SiT4   .04716  .16887 -.09235 .5137 .017
AlT5   .05351 -.02727  .14743 .3493 .017
SiT5   .05351 -.02727  .14743 .6507 .017
AlT6   .04478  .05500  .24977 .3972 .017
SiT6   .04478  .05500  .24977 .6028 .017
AlT7      .25  .16917  .40021 .0479 .017
SiT7      .25  .16917  .40021 .9521 .017
AlT8      .25  .16590  .52188 .0959 .017
SiT8      .25  .16590  .52188 .9041 .017
AlT9  -.04543  .05520  .36417 .1027 .017
SiT9  -.04543  .05520  .36417 .8973 .017
AlT10  .04706 -.05395  .45362 .0068 .017
SiT10  .04706 -.05395  .45362 .9932 .017
O1       -.25     .25  .01306       .014
O2       -.25  .10969  .04540       .014
O3       -.25  .14311  .14804       .014
O4       -.25     .25  .21987       .014
O5    -.08536  .14050 -.04385       .014
O6    -.08090  .02192  .11231       .014
O7    -.06629  .13244  .23690       .014
O8    -.01703     .25 -.11638       .014
O9    -.02128 -.00640  .20486       .014
O10       .25  .15049 -.07257       .014
O11       .25  .00061  .12986       .014
O12       .25  .07925  .24525       .014
O13    .00266  .11603 -.14215       .014
O14   -.01502  .02533  .30641       .014
O15       .25     .25  .37502       .014
O16       .25     .25  .54114       .014
O17       .25  .15537  .46062       .014
O18    .09305  .12202  .37500       .014
O19    .07556  .12495  .54309       .014
O20    .01799 -.01390  .39874       .014
O21         0       0      .5       .014
O22      -.25  .05489  .37670       .014
O23      -.25  .07432  .54272       .014
Wat1  -.01826     .25  .10661   .86 .023
Wat2      .25  .11005  .02455   .99 .096
Wat3   .49895     .25  .30815       .023
Wat4  -.04389     .75  .36633       .113
Wat5      .25  .14169  .12275   .97 .050
Wat6      .75     .25  .45418   .52 .117
Wat7      .25     .25  .18582   .75 .038
Wat8      .25     .25  .00702       .136
Wat9   .50220     .75  .22445       .102
Wat10     .75  .65040  .33093   .40 .157
Wat11     .75     .25  .35258       .088
Wat12     .75 -.18101  .24579   .40 .149
Wat13     .25     .75   .2856       .050
Wat14     .25   .6556   .2231   .43 .025
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Gottardiite
 
Alberti A, Vezzalini G, Galli E, Quartieri S
 
European Journal of Mineralogy 8 (1996) 69-75
The crystal structure of gottardiite, a new natural zeolite
Note: occupancies altered to match chemical formula
_database_code_amcsd 0006612
13.698 25.213 22.660 90 90 90 Cmca
atom      x     y     z   occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiT1      0 .0804 .1973  .861 1.18   .013   .013   .019      0      0  -.002
AlT1      0 .0804 .1973  .138 1.18   .013   .013   .019      0      0  -.002
FeT1      0 .0804 .1973  .001 1.18   .013   .013   .019      0      0  -.002
SiT2      0 .1784 .2828  .861 1.47   .014   .021   .021      0      0  -.004
AlT2      0 .1784 .2828  .138 1.47   .014   .021   .021      0      0  -.004
FeT2      0 .1784 .2828  .001 1.47   .014   .021   .021      0      0  -.004
SiT3      0 .2884 .2204  .861 1.39   .021   .015   .017      0      0  -.003
AlT3      0 .2884 .2204  .138 1.39   .021   .015   .017      0      0  -.003
FeT3      0 .2884 .2204  .001 1.39   .021   .015   .017      0      0  -.003
SiT4      0 .3841 .3023  .861 1.34   .012   .022   .017      0      0  -.007
AlT4      0 .3841 .3023  .138 1.34   .012   .022   .017      0      0  -.007
FeT4      0 .3841 .3023  .001 1.34   .012   .022   .017      0      0  -.007
SiT5      0 .4818 .2235  .861 1.68   .030   .019   .015      0      0   .004
AlT5      0 .4818 .2235  .138 1.68   .030   .019   .015      0      0   .004
FeT5      0 .4818 .2235  .001 1.68   .030   .019   .015      0      0   .004
SiT6  .2102 .0023 .3160  .861 1.95   .020   .030   .024   .004  -.005   .001
AlT6  .2102 .0023 .3160  .138 1.95   .020   .030   .024   .004  -.005   .001
FeT6  .2102 .0023 .3160  .001 1.95   .020   .030   .024   .004  -.005   .001
SiT7  .1934 .0978 .1253  .861 1.34   .014   .019   .018  -.005   .006  -.003
AlT7  .1934 .0978 .1253  .138 1.34   .014   .019   .018  -.005   .006  -.003
FeT7  .1934 .0978 .1253  .001 1.34   .014   .019   .018  -.005   .006  -.003
SiT8  .2122 .1948 .3174  .861 1.11   .011   .014   .017   .001  -.004   .001
AlT8  .2122 .1948 .3174  .138 1.11   .011   .014   .017   .001  -.004   .001
FeT8  .2122 .1948 .3174  .001 1.11   .011   .014   .017   .001  -.004   .001
SiT9  .2143 .3111 .1846  .861 1.32   .018   .012   .020  -.005   .001   .001
AlT9  .2143 .3111 .1846  .138 1.32   .018   .012   .020  -.005   .001   .001
FeT9  .2143 .3111 .1846  .001 1.32   .018   .012   .020  -.005   .001   .001
SiT10 .1873 .4049 .3752  .861 1.18   .015   .015   .015   .002   .004  -.004
AlT10 .1873 .4049 .3752  .138 1.18   .015   .015   .015   .002   .004  -.004
FeT10 .1873 .4049 .3752  .001 1.18   .015   .015   .015   .002   .004  -.004
SiT11 .1151 .0634 .0009  .861 1.53   .025   .019   .014  -.007   .005  -.004
AlT11 .1151 .0634 .0009  .138 1.53   .025   .019   .014  -.007   .005  -.004
FeT11 .1151 .0634 .0009  .001 1.53   .025   .019   .014  -.007   .005  -.004
O1        0 .0208 .2214       3.92   .088   .015   .046      0      0  -.004
O2    .0969 .0897 .1594        .84   .025   .084   .113   .002   .049   .009
O3        0 .1213 .2499        .76   .075   .041   .027      0      0  -.015
O4    .0955 .1833 .3238        .63   .020   .059   .021  -.001   .001  -.012
O5        0 .2249 .2361       3.11   .046   .012   .060      0      0  -.014
O6    .0928 .3040 .1810       2.87   .017   .054   .038  -.008   .007   .010
O7        0 .3225 .2802       2.53   .055   .017   .024      0      0  -.003
O8    .0840 .3950 .3443       6.37   .050   .110   .082  -.001  -.044  -.041
O9        0 .4225 .2462       6.55   .205   .008   .036      0      0  -.016
O10   .0928 .4920 .1818       3.74   .033   .076   .033   .003   .010  -.006
O11   .2280 .1576 .1350       2.66   .027   .038   .036  -.002  -.007  -.006
O12   .2242 .0598 .3504       3.61   .042   .027   .068  -.003  -.009   .005
O13   .2381 .4586 .3559       5.90   .094   .032   .098  -.012   .073   .014
O14   .1754 .0893 .0555       3.00   .026   .079   .009  -.010  -.001  -.014
O15   .2329 .2564 .3357       3.16   .055   .028   .037  -.015   .003  -.004
O16     .25 .1829   .25       2.03   .037   .031   .009      0   .004      0
O17   .2381 .3553 .1332       2.79   .049   .036   .021  -.031  -.016   .012
O18     .25 .3290   .25       1.89   .029   .017   .026      0   .003      0
O19     .25 .0050   .25       5.66   .033   .146   .036      0   .003      0
O20       0 .0807 .0048       2.82   .036   .029   .042      0      0  -.003
O21   .1276     0     0       3.26   .033   .021   .070      0      0  -.005
O22   .1627 .4084 .4406       5.34   .102   .058   .043   .050   .025   .004
NaX1      0  .386  .999 .0186  1.7
KX1       0  .386  .999 .0013  1.7
MgX1      0  .386  .999  .023  1.7
CaX1      0  .386  .999 .0356  1.7
WatX1     0  .386  .999 .6824  1.7
NaX2      0  .183  .430 .0186  4.6
KX2       0  .183  .430 .0013  4.6
MgX2      0  .183  .430  .023  4.6
CaX2      0  .183  .430 .0356  4.6
WatX2     0  .183  .430 .6824  4.6
NaX3      0  .263  .996 .0186  3.9
KX3       0  .263  .996 .0013  3.9
MgX3      0  .263  .996  .023  3.9
CaX3      0  .263  .996 .0356  3.9
WatX3     0  .263  .996 .6824  3.9
NaX4      0  .081  .404 .0186  6.5
KX4       0  .081  .404 .0013  6.5
MgX4      0  .081  .404  .023  6.5
CaX4      0  .081  .404 .0356  6.5
WatX4     0  .081  .404 .6824  6.5
NaX5   .067  .281  .421 .0186  9.1
KX5    .067  .281  .421 .0013  9.1
MgX5   .067  .281  .421  .023  9.1
CaX5   .067  .281  .421 .0356  9.1
WatX5  .067  .281  .421 .6824  9.1
NaX6   .121  .458  .019 .0186  3.9
KX6    .121  .458  .019 .0013  3.9
MgX6   .121  .458  .019  .023  3.9
CaX6   .121  .458  .019 .0356  3.9
WatX6  .121  .458  .019 .6824  3.9
NaX7      0  .192  .071 .0186 11.0
KX7       0  .192  .071 .0013 11.0
MgX7      0  .192  .071  .023 11.0
CaX7      0  .192  .071 .0356 11.0
WatX7     0  .192  .071 .6824 11.0
NaX8   .151  .349  .994 .0186  6.6
KX8    .151  .349  .994 .0013  6.6
MgX8   .151  .349  .994  .023  6.6
CaX8   .151  .349  .994 .0356  6.6
WatX8  .151  .349  .994 .6824  6.6
NaX9      0  .390  .103 .0186  8.9
KX9       0  .390  .103 .0013  8.9
MgX9      0  .390  .103  .023  8.9
CaX9      0  .390  .103 .0356  8.9
WatX9     0  .390  .103 .6824  8.9
NaX10  .120  .268  .558 .0186  9.4
KX10   .120  .268  .558 .0013  9.4
MgX10  .120  .268  .558  .023  9.4
CaX10  .120  .268  .558 .0356  9.4
WatX10 .120  .268  .558 .6824  9.4
NaX11  .193  .271  .473 .0186 12.3
KX11   .193  .271  .473 .0013 12.3
MgX11  .193  .271  .473  .023 12.3
CaX11  .193  .271  .473 .0356 12.3
WatX11 .193  .271  .473 .6824 12.3
NaX12     0  .301  .064 .0186  8.9
KX12      0  .301  .064 .0013  8.9
MgX12     0  .301  .064  .023  8.9
CaX12     0  .301  .064 .0356  8.9
WatX12    0  .301  .064 .6824  8.9
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Muscovite
Download hom/muscovite.pdf
Brigatti M F, Galli E, Medici L, Poppi L, Cibin G, Marcelli A, Mottana A
 
European Journal of Mineralogy 13 (2001) 377-389
Chromium-containing muscovite: crystal chemistry and XANES spectroscopy
Locality: Westland
_database_code_amcsd 0006858
5.192 9.011 20.028 90 95.74 90 C2/c
atom      x      y      z   occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O11   .7510  .3106 .15823       1.18  .0093  .0043  .0007 -.0017 -.0002  .0004
O21   .2504  .3707 .16935       1.05  .0090  .0037  .0006  .0018  .0000 -.0002
O22   .4165  .0931 .16878       1.04  .0134  .0023  .0006  .0002  .0005  .0001
O31   .3853  .2518 .05356        .67  .0071  .0016  .0005  .0001  .0000  .0000
O32   .9612  .4436 .05363        .66  .0056  .0022  .0004  .0003  .0002  .0001
O4    .9567  .0626 .05052  .083  .75  .0059  .0024  .0005 -.0002  .0004 -.0003
OH4   .9567  .0626 .05052 .9145  .75  .0059  .0024  .0005 -.0002  .0004 -.0003
Cl4   .9567  .0626 .05052 .0025  .75  .0059  .0024  .0005 -.0002  .0004 -.0003
SiT1 .45154 .25856 .13581 .7775  .47  .0038  .0013  .0004  .0001  .0000  .0000
AlT1 .45154 .25856 .13581 .2225  .47  .0038  .0013  .0004  .0001  .0000  .0000
SiT2  .9649  .4297 .13577 .7775  .46  .0040  .0012  .0004  .0000  .0001  .0001
AlT2  .9649  .4297 .13577 .2225  .46  .0040  .0012  .0004  .0000  .0001  .0001
AlM1    .75    .25      0  .929  .50
TiM1    .75    .25      0 .0015  .50
FeM1    .75    .25      0 .0195  .50
CrM1    .75    .25      0  .031  .50
MgM1    .75    .25      0 .0405  .50
AlM2 .24994 .08338 .00005 .4645  .51  .0041  .0014  .0004 -.0001  .0001  .0000
TiM2 .24994 .08338 .00005 .0007  .51  .0041  .0014  .0004 -.0001  .0001  .0000
FeM2 .24994 .08338 .00005 .0098  .51  .0041  .0014  .0004 -.0001  .0001  .0000
CrM2 .24994 .08338 .00005 .0155  .51  .0041  .0014  .0004 -.0001  .0001  .0000
MgM2 .24994 .08338 .00005 .0202  .51  .0041  .0014  .0004 -.0001  .0001  .0000
BaA       0 .09883    .25  .044 1.54  .0151  .0049  .0009  .0000  .0003  .0000
NaA       0 .09883    .25  .103 1.54  .0151  .0049  .0009  .0000  .0003  .0000
KA        0 .09883    .25  .857 1.54  .0151  .0049  .0009  .0000  .0003  .0000
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Muscovite
Download hom/muscovite.pdf
Brigatti M F, Galli E, Medici L, Poppi L, Cibin G, Marcelli A, Mottana A
 
European Journal of Mineralogy 13 (2001) 377-389
Chromium-containing muscovite: crystal chemistry and XANES spectroscopy
Locality: Northwest Nelson - Campbell Creek
_database_code_amcsd 0006859
5.175 8.979 19.915 90 95.66 90 C2/c
atom     x      y      z   occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O11  .7524  .3077 .15853       1.20  .0067  .0036  .0011 -.0013  .0001  .0003
O21  .2518  .3727 .17000       1.08  .0069  .0032  .0009  .0008      0 -.0001
O22  .4108  .0928 .16950       1.07  .0113  .0025  .0008  .0003  .0005      0
O31  .3842  .2518 .05401        .65  .0046  .0013  .0007 -.0005 -.0001  .0001
O32  .9620  .4442 .05384        .73  .0038  .0021  .0007  .0005  .0002      0
O4   .9571  .0622 .05080 .0245  .76  .0041  .0019  .0008 -.0004  .0004 -.0003
OH4  .9571  .0622 .05080   .96  .76  .0041  .0019  .0008 -.0004  .0004 -.0003
F4   .9571  .0622 .05080 .0155  .76  .0041  .0019  .0008 -.0004  .0004 -.0003
SiT1 .4508 .25839 .13644 .7673  .54  .0028  .0011  .0006      0  .0001      0
AlT1 .4508 .25839 .13644 .2327  .54  .0028  .0011  .0006      0  .0001      0
SiT2 .9645 .42948 .13638 .7673  .53  .0032  .0009  .0006 -.0001  .0002  .0001
AlT2 .9645 .42948 .13638 .2327  .53  .0032  .0009  .0006 -.0001  .0002  .0001
AlM2 .2498 .08334 .00001 .9215  .57  .0033  .0011  .0006 -.0001  .0002  .0001
TiM2 .2498 .08334 .00001 .0095  .57  .0033  .0011  .0006 -.0001  .0002  .0001
FeM2 .2498 .08334 .00001 .0105  .57  .0033  .0011  .0006 -.0001  .0002  .0001
CrM2 .2498 .08334 .00001 .0495  .57  .0033  .0011  .0006 -.0001  .0002  .0001
MgM2 .2498 .08334 .00001   .01  .57  .0033  .0011  .0006 -.0001  .0002  .0001
CaA      0  .0979    .25  .004 1.84  .0161  .0056  .0013      0  .0006      0
NaA      0  .0979    .25  .268 1.84  .0161  .0056  .0013      0  .0006      0
KA       0  .0979    .25  .725 1.84  .0161  .0056  .0013      0  .0006      0
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Muscovite
Download hom/muscovite.pdf
Brigatti M F, Galli E, Medici L, Poppi L, Cibin G, Marcelli A, Mottana A
 
European Journal of Mineralogy 13 (2001) 377-389
Chromium-containing muscovite: crystal chemistry and XANES spectroscopy
Locality: Northwest Nelson - Anatoki River
_database_code_amcsd 0006860
5.206 9.040 20.058 90 95.79 90 C2/c
atom     x      y      z   occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O11  .7490  .3126  .1590       1.60  .0100  .0044  .0014 -.0004      0      0
O21  .2465  .3673  .1688       1.33  .0103  .0052  .0008  .0022  .0005 -.0001
O22  .4204  .0911  .1686       1.55  .0147  .0042  .0011  .0009  .0009 -.0002
O31  .3861  .2515  .0536       1.27  .0114  .0043  .0007  .0006      0  .0001
O32  .9614  .4416  .0538       1.05  .0101  .0027  .0007  .0004  .0002 -.0001
O4   .9566  .0619  .0504  .251 1.19  .0101  .0027  .0010  .0008  .0007      0
OH4  .9566  .0619  .0504  .728 1.19  .0101  .0027  .0010  .0008  .0007      0
F4   .9566  .0619  .0504 .0205 1.19  .0101  .0027  .0010  .0008  .0007      0
Cl4  .9566  .0619  .0504 .0005 1.19  .0101  .0027  .0010  .0008  .0007      0
SiT1 .4520  .2587 .13564 .7838  .92  .0076  .0028  .0006  .0003  .0002      0
AlT1 .4520  .2587 .13564 .2162  .92  .0076  .0028  .0006  .0003  .0002      0
SiT2 .9653 .43054 .13556 .7838  .84  .0078  .0019  .0007      0  .0002  .0001
AlT2 .9653 .43054 .13556 .2162  .84  .0078  .0019  .0007      0  .0002  .0001
AlM1   .75    .25      0  .913 2.03
TiM1   .75    .25      0 .0165 2.03
FeM1   .75    .25      0  .051 2.03
CrM1   .75    .25      0  .054 2.03
MgM1   .75    .25      0  .055 2.03
MnM1   .75    .25      0 .0005 2.03
AlM2 .2494  .0836 .00008 .4565 1.10  .0100  .0027  .0008  .0001  .0001  .0001
TiM2 .2494  .0836 .00008 .0083 1.10  .0100  .0027  .0008  .0001  .0001  .0001
FeM2 .2494  .0836 .00008 .0255 1.10  .0100  .0027  .0008  .0001  .0001  .0001
CrM2 .2494  .0836 .00008  .027 1.10  .0100  .0027  .0008  .0001  .0001  .0001
MgM2 .2494  .0836 .00008 .0275 1.10  .0100  .0027  .0008  .0001  .0001  .0001
MnM2 .2494  .0836 .00008 .0002 1.10  .0100  .0027  .0008  .0001  .0001  .0001
BaA      0  .0977    .25  .012 2.23  .0183  .0068  .0016      0  .0005      0
NaA      0  .0977    .25  .029 2.23  .0183  .0068  .0016      0  .0005      0
KA       0  .0977    .25  .959 2.23  .0183  .0068  .0016      0  .0005      0
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Katoite
Download hom/katoite.pdf
Ferro O, Galli E, Papp G, Quartieri S, Szakall S, Vezzalini G
 
European Journal of Mineralogy 15 (2003) 419-426
A new occurrence of katoite and re-examination of the hydrogrossular group
Sample: Unsplit-O model, T = 200 K
_database_code_amcsd 0006980
12.270 12.270 12.270 90 90 90 Ia-3d
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca      1/8      0    1/4 .972 .0094  .0108  .0087  .0087      0      0  .0023
Al        0      0      0      .0137  .0137  .0137  .0137 -.0036 -.0036 -.0036
Si      3/8      0    1/4 .364 .0063  .0059  .0065  .0065      0      0      0
O    .03237 .04982 .64450      .0219  .0298  .0173  .0187 -.0072  .0120 -.0073
H      .075   .061   .655 .636
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Katoite
Download hom/katoite.pdf
Ferro O, Galli E, Papp G, Quartieri S, Szakall S, Vezzalini G
 
European Journal of Mineralogy 15 (2003) 419-426
A new occurrence of katoite and re-examination of the hydrogrossular group
Sample: Split-O model, T = 200 K
_database_code_amcsd 0006981
12.270 12.270 12.270 90 90 90 Ia-3d
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca     1/8     0   1/4 .972 .0094  .0108  .0087  .0087      0      0  .0023
Al       0     0     0      .0136  .0136  .0136  .0136 -.0037 -.0037 -.0037
Si     3/8     0   1/4 .368 .0068  .0063  .0070  .0070      0      0      0
O1   .0439 .0436 .6528  .37 .0084
O2   .0250 .0537 .6393  .63 .0152
H     .081  .060  .656  .63 .0380
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Pumpellyite-(Mg)
Download hom/pumpellyitemg.pdf
Galli E, Alberti A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=25&spage=2276
Acta Crystallographica B25 (1969) 2276-2281
On the crystal structure of pumpellyite
_database_code_amcsd 0009365
8.83 5.9 19.17 90 97.12 90 A2/m
atom     x     y     z occ Biso
Al      .5   .25   .25 .50  .57
Mg      .5   .25   .25 .35  .57
Fe      .5   .25   .25 .15  .57
Ca1  .2502    .5 .3395 .95  .35
Mg1  .2502    .5 .3395 .05  .35
Ca2  .1895    .5 .1550 .95  .95
Mg2  .1895    .5 .1550 .05  .95
Si1  .0484     0 .0907 .93  .33
Al1  .0484     0 .0907 .07  .33
Si2  .1674     0 .2482 .93  .38
Al2  .1674     0 .2482 .07  .38
Si3  .4661     0 .4021 .93  .11
Al3  .4661     0 .4021 .07  .11
Al   .2541 .2454 .4964      .08
O1   .1360 .2218 .0685      .56
O2   .2674 .2318 .2444      .86
O3   .3684  .222 .4209      .58
O4   .1304    .5 .4448      .27
OH5  .1283     0 .4558      .38
O6   .3695    .5 .0445      .37
OH7  .3665     0 .0338      .07
O8   .0376     0 .1779      .31
O9   .4746    .5 .1764      .40
O10  .0667     0 .3152      .40
OH11 .4992    .5 .3129      .24
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Rinkite
Download hom/rinkite.pdf
Galli E, Alberti A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=1277
Acta Crystallographica B27 (1971) 1277-1284
The crystal structure of rinkite
Locality: Kangerdluarsuk, Greenland
_database_code_amcsd 0009396
7.437 5.664 18.8430 90 101.38 90 P2_1/c
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti       0     0     0 .515  .0027  .0286  .0013 -.0023  .0006  -.004
Nb       0     0     0 .327  .0027  .0286  .0013 -.0023  .0006  -.004
Al       0     0     0 .089  .0027  .0286  .0013 -.0023  .0006  -.004
Zr       0     0     0 .069  .0027  .0286  .0013 -.0023  .0006  -.004
Na      .5     0     0  .66  .0099  .0162  .0004  .0002  .0001 -.0006
Ca      .5     0     0  .19  .0099  .0162  .0004  .0002  .0001 -.0006
K1      .5     0     0  .02  .0099  .0162  .0004  .0002  .0001 -.0006
Na2  .7500 .5012 .0004 .759  .0086  .0097  .0021  .0006  .0010  .0016
Ca2  .7500 .5012 .0004 .219  .0086  .0097  .0021  .0006  .0010  .0016
K2   .7500 .5012 .0004 .022  .0086  .0097  .0021  .0006  .0010  .0016
Ca3  .0938 .6605 .1918 .685  .0038  .0113  .0010  .0000  .0003  .0004
Ce3  .0938 .6605 .1918 .262  .0038  .0113  .0010  .0000  .0003  .0004
Fe3  .0938 .6605 .1918 .053  .0038  .0113  .0010  .0000  .0003  .0004
Ca4  .5969 .6630 .1902 .685  .0054  .0190  .0011  .0003  .0005  .0003
Ce4  .5969 .6630 .1902 .262  .0054  .0190  .0011  .0003  .0005  .0003
Fe4  .5969 .6630 .1902 .053  .0054  .0190  .0011  .0003  .0005  .0003
Si1  .3515 .1541 .1403       .0039  .0132  .0006 -.0003  .0001 -.0001
Si2  .7831 .1530 .1379       .0041  .0109  .0006 -.0007  .0003  .0001
O1   .2172 .1488 .0609       .0093  .0122  .0011 -.0019 -.0008  .0001
O2   .8306 .1410 .0578       .0088  .0289  .0008  .0015  .0007  .0009
O3   .3379 .3971 .1849       .0086  .0160  .0021  .0005  .0015 -.0015
O4   .8436 .3949 .1797       .0089  .0125  .0022 -.0016  .0013 -.0022
O5   .3355 .9311 .1918       .0087  .0139  .0011  .0014  .0007  .0003
O6   .8559 .9365 .1903       .0087  .0116  .0012  .0006  .0003  .0005
O7   .5581 .1413 .1206        .007  .0324  .0015  .0002  .0007 -.0014
O8   .0308 .7052 .0617  .25  .0115  .0296  .0014 -.0041  .0006  .0000
F8   .0308 .7052 .0617  .75  .0115  .0296  .0014  .0041  .0006  .0000
O9   .5303 .6546 .0642  .25  .0156  .0155  .0014  .0017  .0008  .0003
F9   .5303 .6546 .0642  .75  .0156  .0155  .0014  .0017  .0008  .0003
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Tschernichite
Download hom/tschernichite.pdf
Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S
 
Journal of Physical Chemistry B106 (2002) 10277-10284
Crystal structure of tetragonal and monoclinic polytypes of tschernichite,
the natural counterpart of synthetic zeolite beta
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Sample: large crystal, monoclinic
_database_code_amcsd 0013153
17.983 17.966 14.625 90 114.31 90 C2/c
atom      x     y     z  occ Uiso
Na1   .1438 .3576 .0005  .09 .039
K1    .1438 .3576 .0005 .023 .039
Mg1   .1438 .3576 .0005 .023 .039
Ca1   .1438 .3576 .0005  .44 .039
Ca2    .305  .521 -.004 .073  .03
Ca3    .474  .696  .004 .079  .03
Si1   .1708 .8334 .8880  .68 .014
Al1   .1708 .8334 .8880  .32 .014
Si2   .2070 .5437 .1145  .79 .017
Al2   .2070 .5437 .1145  .21 .017
Si3   .1924 .4185 .2512  .73 .016
Al3   .1924 .4185 .2512  .27 .016
Si4   .3940 .0186 .6136  .68 .018
Al4   .3940 .0186 .6136  .32 .018
Si5   .5201 .1450 .6140  .73 .018
Al5   .5201 .1450 .6140  .27 .018
Si6      .5 .2743   .75  .78 .014
Al6      .5 .2743   .75  .22 .014
Si7   .2971 .2926 .3892  .75 .014
Al7   .2971 .2926 .3892  .25 .014
Si8   .4193 .1693 .3862  .74 .016
Al8   .4193 .1693 .3862  .26 .016
Si9      .5 .1116   .25  .69 .016
Al9      .5 .1116   .25  .31 .016
O1    .2077 .9163 .8753      .032
O2    .5784 .3306 .8014      .034
O3    .2246 .7652 .8738      .033
O4    .6681 .3329 .9996      .027
O5    .2337 .4827 .2040      .032
O6    .1451 .6024 .1324      .039
O7    .1650 .5016 .0076      .026
O8    .1672 .4554 .3359      .039
O9    .2655 .3563 .3029      .041
O10   .1153 .3825 .1592      .037
O11   .4629 .0805 .6252      .047
O12   .0637 .5621 .3419      .045
O13   .5106 .2245 .6639      .041
O14   .4987 .1623 .4944      .018
O15   .3748 .2513 .3779      .032
O16   .4506 .1689 .2959      .030
Wat1   .156  .224 -.114  .58  .12
Wat2   .118  .254 -.111  .45  .09
Wat3   .286  .347  .117  .41  .07
Wat4   .242  .378 -.108  .62  .11
Wat5   .396  .427  .126  .17  .18
Wat6   .478  .641 -.165  .26  .09
Wat7   .013  .140  .025  .56  .14
Wat8   .011  .021 -.019  .40  .04
Wat9   .145  .011  .007  .61  .14
Wat10  .091  .011  .194  .58  .14
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Tschernichite
Download hom/tschernichite.pdf
Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S
 
Journal of Physical Chemistry B106 (2002) 10277-10284
Crystal structure of tetragonal and monoclinic polytypes of tschernichite,
the natural counterpart of synthetic zeolite beta
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Sample: small crystal, tetragonal
Note: Mg position adjusted to match reported bond lengths
_database_code_amcsd 0013154
12.634 12.634 26.608 90 90 90 P4_122
atom      x      y     z occ Uiso
Na    -.291  -.300  .123 .04  .04
Mg    -.291  -.300  .123 .04  .04
K1        0  -.123     0 .04  .11
Ca1       0  -.123     0 .32  .11
K2        0   .449     0 .03  .05
Ca2       0   .449     0 .25  .05
K3      -.5  -.318     0 .04  .10
Ca3     -.5  -.318     0 .32  .10
Si1   .4579  .2945 .0562 .70 .020
Al1   .4579  .2945 .0562 .30 .020
Si2   .4573  .0422 .0541 .90 .018
Al2   .4573  .0422 .0541 .10 .018
Si3   .2111  .2935 .0565 .85 .016
Al3   .2111  .2935 .0565 .15 .016
Si4   .2113  .0419 .0575 .83 .017
Al4   .2113  .0419 .0575 .17 .017
Si5   .8360  .2938 .0566 .99 .019
Al5   .8360  .2938 .0566 .01 .019
Si6   .8355  .0411 .0577 .76 .018
Al6   .8355  .0411 .0577 .24 .018
Si7   .0271  .3583 .1251 .78 .021
Al7   .0271  .3583 .1251 .22 .021
Si8   .0262 -.0262  .125 .71 .016
Al8   .0262 -.0262  .125 .29 .016
Si9   .6403  .3597  .125 .93 .019
Al9   .6403  .3597  .125 .07 .019
O1       .5  .3395     0     .023
O2    .4691  .1639 .0608     .035
O3    .3363  .3310 .0631     .039
O4    .5267  .3542 .0994     .037
O5       .5   .080     0     .030
O6    .3340  .0018 .0626     .037
O7    .5227 -.0180 .0993     .033
O8    .2017  .1679 .0661     .047
O9    .1643  .3224 .0018     .028
O10   .1468  .3539 .1004     .036
O11   .1641  .0056 .0024     .039
O12   .1458 -.0208 .0998     .033
O13   .8348  .1696 .0639     .050
O14   .9374  .3480 .0809     .036
O15   .7298  .3481 .0828     .057
O16   .7296 -.0163 .0822     .035
O17   .9412 -.0094 .0789     .050
Wat1  -.186  -.229  .057 .55  .09
Wat2  -.167  -.416  .056 .93  .22
Wat3      0   .546     0 .38  .10
Wat4  -.359  -.206  .005 .86  .19
Wat6  -.463  -.323  .090 .67  .18
Wat7  -.361  -.478  .006 .31  .11
Wat10 -.155  -.346 -.002 .30  .06
Wat11 -.334  -.334 -.125 .34  .08
Wat13     0  -.203     0 .38  .05
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Celestine
Download hom/celestine.pdf
Brigatti M F, Galli E, ,Medici L
Download mm/vol61/MM61_447.pdf
Mineralogical Magazine 61 (1997) 447-451
Ba-rich celestine: new data and crystal structure refinement
Locality: filling cavities of volcanoclastic rocks, Montecchio Maggiore, Vicenza, Italy
_database_code_amcsd 0014527
8.408 5.372 6.897 90 90 90 Pnma
atom     x     y     z occ Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Sr   .1836   .25 .1585 .87  .66 .001379 .007537 .003784       0 -.000129        0
Ba   .1836   .25 .1585 .13  .66 .001379 .007537 .003784       0 -.000129        0
S    .4377   .75 .1851      .32 .000813 .002079 .002470       0 -.000216        0
O1   .5939   .75 .0945      1.5 .003183 .016460 .008409       0  .002156        0
O2   .3083   .75 .0437      1.1 .002829 .013861 .004730       0 -.001724        0
O3   .4220 .9760 .3106      .80 .003536 .003725 .004730 .001107 -.000690 -.001957
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Merlinoite
Download hom/merlinoite.pdf
Galli E, Gottardi G, Pongiluppi D
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1979 (1979) 1-9
The crystal structure of the zeolite merlinoite
Locality: in a vug of a lava from Cupaello, Rieti, Italy
_database_code_amcsd 0014759
14.116 14.229 9.946 90 90 90 Immm
atom     x     y     z occ  Biso
K1    .156    .5     0 .42   3.8
Ba1   .156    .5     0 .04   3.8
K2      .5  .192     0 .41   3.8
Ba2     .5  .192     0 .04   3.8
CaCl    .5    .5  .275 .15    12
KCl     .5    .5  .275 .09    12
NaCl    .5    .5  .275 .05    12
BaCl    .5    .5  .275 .01    12
CaC2  .390  .363     0 .06    12
KC2   .390  .363     0 .04    12
NaC2  .390  .363     0 .01    12
BaC2  .390  .363     0 .01    12
CaC3  .333  .380     0 .10    12
KC3   .333  .380     0 .06    12
NaC3  .333  .380     0 .03    12
BaC3  .333  .380     0 .01    12
AlT1 .1097 .2473 .1563 .29   1.0
SiT1 .1097 .2473 .1563 .71   1.0
AlT2 .2816 .1102 .1596 .29   1.0
SiT2 .2816 .1102 .1596 .71   1.0
O1   .1235 .2830     0       1.8
O2   .3089 .1177     0       1.5
O3       0 .2155 .1839       1.8
O4   .2767     0 .2096       1.9
O5   .1765 .1568 .1924       2.3
O6   .3661 .1638 .2454       2.6
Watl    .5     0     0       6.8
Wat2     0    .5  .158       4.9
Wat3  .385    .5  .159 .60   9.8
Wat4    .5    .5     0 .20   3.7
Wat5  .459  .274     0 .20   5.8
Wat6  .251  .464     0 .21   3.6
Wat7  .446  .420  .062 .20  11.2
Wat8  .443    .5    .5 .44  12.0
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Chabazite-Ca
Download hom/chabaziteca.pdf
Mazzi F, Galli E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480
The tetrahedral framework of chabazite
Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada
Note: Occupancies invented to match formula and refinement
Sample: C 1a, trigonal refinement
_database_code_amcsd 0014779
9.4012 9.4012 9.4012 94.364 94.364 94.364 R-3m
atom      x      y       z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaX1  .2260  .2260   .2260  .15  4.7  .0151  .0151  .0151  .0129  .0129  .0129
NaX1  .2260  .2260   .2260 .028  4.7  .0151  .0151  .0151  .0129  .0129  .0129
KX1   .2260  .2260   .2260 .022  4.7  .0151  .0151  .0151  .0129  .0129  .0129
CaX2  .5801  .5801   .2340  .02  2.5
NaX2  .5801  .5801   .2340 .005  2.5
KX2   .5801  .5801   .2340 .005  2.5
CaX3  .4052  .4052   .4052  .16  4.7
NaX3  .4052  .4052   .4052  .04  4.7
KX3   .4052  .4052   .4052  .03  4.7
CaX4     .5     .5       0  .09 10.0
NaX4     .5     .5       0  .02 10.0
KX4      .5     .5       0  .01 10.0
Si   .10459 .33338 -.12420 .737  .93  .0024  .0022  .0033  .0001 -.0002 -.0001
Al   .10459 .33338 -.12420 .263  .93  .0024  .0022  .0033  .0001 -.0002 -.0001
O1    .2620 -.2620       0       2.6  .0061  .0061  .0089  .0000 -.0026 -.0026
O2    .1522 -.1522      .5       2.1  .0073  .0073  .0029  .0006  .0000      0
O3    .2525  .2525  -.1077       2.6  .0044  .0044  .0135  .0016  .0010  .0010
O4    .0249  .0249   .3238       2.4  .0063  .0063  .0083  .0027  .0018  .0018
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Chabazite-Ca
Download hom/chabaziteca.pdf
Mazzi F, Galli E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480
The tetrahedral framework of chabazite
Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada
Note: Occupancies invented to match formula and refinement
Sample: C 1a, triclinic refinement
_database_code_amcsd 0014780
9.4094 9.3955 9.4012 94.337 94.269 94.403 P-1
atom       x      y      z   occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaX1   .2258  .2269  .2262   .15  4.7  .0146  .0167  .0148  .0130  .0124  .0131
NaX1   .2258  .2269  .2262  .028  4.7  .0146  .0167  .0148  .0130  .0124  .0131
KX1    .2258  .2269  .2262  .022  4.7  .0146  .0167  .0148  .0130  .0124  .0131
CaX2A  .5817  .2344  .5819   .02   .7
NaX2A  .5817  .2344  .5819  .005   .7
KX2A   .5817  .2344  .5819  .005   .7
CaX2B  .5776  .5803  .2363   .02  3.1
NaX2B  .5776  .5803  .2363  .005  3.1
KX2B   .5776  .5803  .2363  .005  3.1
CaX2C  .2381  .5788  .5795   .02  3.3
NaX2C  .2381  .5788  .5795  .005  3.3
KX2C   .2381  .5788  .5795  .005  3.3
CaX3   .4023  .4080  .4044   .16  4.8
NaX3   .4023  .4080  .4044   .04  4.8
KX3    .4023  .4080  .4044   .03  4.8
CaX4A     .5      0     .5   .09  9.6
NaX4A     .5      0     .5   .02  9.6
KX4A      .5      0     .5   .01  9.6
CaX4B     .5     .5      0   .09  9.8
NaX4B     .5     .5      0   .02  9.8
KX4B      .5     .5      0   .01  9.8
CaX4C      0     .5     .5   .09 10.1
NaX4C      0     .5     .5   .02 10.1
KX4C       0     .5     .5   .01 10.1
Si1    .3331  .1054 -.1227 .6964  .93  .0024  .0022  .0034  .0002 -.0003  .0003
Al1    .3331  .1054 -.1227  .302  .93  .0024  .0022  .0034  .0002 -.0003  .0003
Si2    .3343 -.1232  .1049 .6864  .95  .0021  .0038  .0023 -.0001  .0003  .0001
Al2    .3343 -.1232  .1049  .312  .95  .0021  .0038  .0023 -.0001  .0003  .0001
Si3    .1040 -.1243  .3347 .6794  .97  .0026  .0038  .0020  .0003  .0003 -.0002
Al3    .1040 -.1243  .3347  .319  .97  .0026  .0038  .0020  .0003  .0003 -.0002
Si4    .1037  .3339 -.1250 .7464  .90  .0025  .0020  .0032  .0004 -.0001      0
Al4    .1037  .3339 -.1250  .252  .90  .0025  .0020  .0032  .0004 -.0001      0
Si5   -.1246  .3323  .1037    .8  .95  .0034  .0020  .0026      0  .0001 -.0001
Al5   -.1246  .3323  .1037    .2  .95  .0034  .0020  .0026      0  .0001 -.0001
Si6   -.1231  .1041  .3317  .802  .97  .0035  .0026  .0022  .0003 -.0001      0
Al6   -.1231  .1041  .3317  .198  .97  .0035  .0026  .0022  .0003 -.0001      0
O1A   -.2603  .0011  .2597        2.5  .0055  .0084  .0064 -.0021 -.0004 -.0018
O1B    .2634 -.2605 -.0028        2.6  .0061  .0062  .0090 -.0007  .0027  .0021
O1C    .0015  .2635 -.2647        2.8  .0099  .0070  .0060 -.0030 -.0036  .0006
O2A   -.1508  .4983  .1508        2.0  .0071  .0025  .0074  .0005 -.0004 -.0004
O2B    .1535 -.1518  .5026        2.2  .0084  .0076  .0026  .0010  .0001  .0001
O2C    .4994  .1525 -.1534        2.1  .0034  .0070  .0075  .0004 -.0003  .0007
O3A    .2525 -.1102  .2537        2.7  .0044  .0143  .0048  .0018  .0021  .0015
O3B    .2518  .2542 -.1071        2.6  .0043  .0048  .0132  .0021  .0011  .0008
O3C   -.1062  .2515  .2512        2.5  .0119  .0049  .0043  .0002  .0003  .0014
O4A    .0226  .3219  .0225        2.5  .0070  .0085  .0069  .0019  .0029  .0023
O4B    .0254  .0251  .3236        2.3  .0066  .0060  .0080  .0029  .0012  .0020
O4C    .3248  .0269  .0273        2.3  .0080  .0057  .0068  .0018  .0007  .0016
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Chabazite-Na
 
Mazzi F, Galli E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480
The tetrahedral framework of chabazite
Locality: Richmond, Melbourne, Victoria, Australia
Note: Occupancies invented to match formula and refinement
Sample: C 4a, trigonal refinement
_database_code_amcsd 0014781
9.4376 9.4376 9.4376 94.137 94.137 94.137 R-3m
atom      x      y       z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
NaX1  .2089  .2089   .2089  .15  3.9  .0128  .0128  .0128  .0122   .0122  .0122
CaX1  .2089  .2089   .2089  .11  3.9  .0128  .0128  .0128  .0122   .0122  .0122
KX1   .2089  .2089   .2089  .04  3.9  .0128  .0128  .0128  .0122   .0122  .0122
NaX2  .5767  .5767   .2132 .015  4.1
CaX2  .5767  .5767   .2132 .011  4.1
KX2   .5767  .5767   .2132 .014  4.1
NaX3  .4030  .4030   .4030  .12  7.9
CaX3  .4030  .4030   .4030  .08  7.9
KX3   .4030  .4030   .4030  .03  7.9
NaX4     .5     .5       0  .07 10.1
CaX4     .5     .5       0 .045 10.1
KX4      .5     .5       0 .015 10.1
Si   .10338 .33257 -.12461 .662  .95  .0026  .0019  .0035  .0005   .0002 -.0004
Al   .10338 .33257 -.12461 .338  .95  .0026  .0019  .0035  .0005   .0002 -.0004
O1    .2650 -.2650       0       2.7  .0070  .0070  .0079 -.0001  -.0019 -.0019
O2    .1504 -.1504      .5       2.3  .0080  .0080  .0032 -.0003   .0008  .0008
O3    .2522  .2522  -.1082       2.5  .0045  .0045  .0124  .0016   .0001  .0001
O4    .0232  .0232   .3172       2.5  .0069  .0069  .0080  .0023   .0019  .0019
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Chabazite-Na
 
Mazzi F, Galli E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 461-480
The tetrahedral framework of chabazite
Locality: Richmond, Melbourne, Victoria, Australia
Note: Occupancies invented to match formula and refinement
Note: This structure matches the reported bond lengths for C 4b, not C 4a
Sample: C 4a, triclinic refinement
_database_code_amcsd 0014782
9.4410 9.4344 9.4375 94.214 94.080 94.104 P-1
atom       x      y      z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
NaX1   .2090  .2085  .2081  .15  4.7  .0152  .0157  .0149  .0138   .0136  .0139
CaX1   .2090  .2085  .2081  .11  4.7  .0152  .0157  .0149  .0138   .0136  .0139
KX1    .2090  .2085  .2081  .04  4.7  .0152  .0157  .0149  .0138   .0136  .0139
NaX2A  .5765  .2152  .5783 .015  4.9
CaX2A  .5765  .2152  .5783 .011  4.9
KX2A   .5765  .2152  .5783 .014  4.9
NaX2B  .5747  .5808  .2148 .015  4.8
CaX2B  .5747  .5808  .2148 .011  4.8
KX2B   .5747  .5808  .2148 .014  4.8
NaX2C  .2092  .5686  .5758 .015  4.2
CaX2C  .2092  .5686  .5758 .011  4.2
KX2C   .2092  .5686  .5758 .014  4.2
NaX3   .4038  .4018  .4033  .12  8.3
CaX3   .4038  .4018  .4033  .08  8.3
KX3    .4038  .4018  .4033  .03  8.3
NaX4A     .5      0     .5  .07 11.6
CaX4A     .5      0     .5 .045 11.6
KX4A      .5      0     .5 .015 11.6
NaX4B     .5     .5      0  .07 11.7
CaX4B     .5     .5      0 .045 11.7
KX4B      .5     .5      0 .015 11.7
NaX4C      0     .5     .5  .07 12.2
CaX4C      0     .5     .5 .045 12.2
KX4C       0     .5     .5 .015 12.2
Si1    .3330  .1032 -.1251 .659  .94  .0018  .0027  .0034  .0003  -.0001  .0002
Al1    .3330  .1032 -.1251 .341  .94  .0018  .0027  .0034  .0003  -.0001  .0002
Si2    .3322 -.1249  .1035 .621  .95  .0021  .0037  .0023 -.0004   .0004  .0001
Al2    .3322 -.1249  .1035 .379  .95  .0021  .0037  .0023 -.0004   .0004  .0001
Si3    .1031 -.1246  .3321 .702  .92  .0027  .0031  .0020  .0003   .0005 -.0001
Al3    .1031 -.1246  .3321 .298  .92  .0027  .0031  .0020  .0003   .0005 -.0001
Si4    .1027  .3321 -.1246 .684  .93  .0023  .0020  .0037  .0006   .0004 -.0005
Al4    .1027  .3321 -.1246 .316  .93  .0023  .0020  .0037  .0006   .0004 -.0005
Si5   -.1245  .3329  .1036 .635  .99  .0036  .0021  .0028 -.0003   .0003  .0005
Al5   -.1245  .3329  .1036 .365  .99  .0036  .0021  .0028 -.0003   .0003  .0005
Si6   -.1239  .1038  .3334 .691  .94  .0035  .0026  .0019  .0002  -.0008  .0003
Al6   -.1239  .1038  .3334 .309  .94  .0035  .0026  .0019  .0002  -.0008  .0003
O1A   -.2650  .0013  .2658       2.8  .0072  .0086  .0068 -.0030   .0001 -.0017
O1B    .2654 -.2656 -.0012       2.8  .0078  .0080  .0071  .0002  -.0017 -.0014
O1C    .0004  .2637 -.2642       2.5  .0080  .0063  .0061 -.0020  -.0018 -.0005
O2A   -.1494  .5004  .1505       2.4  .0084  .0032  .0084  .0008  -.0010  .0005
O2B    .1493 -.1507  .4990       2.1  .0088  .0065  .0028 -.0003   .0014 -.0001
O2C    .5000  .1509 -.1510       2.3  .0040  .0089  .0069  .0008   .0010  .0005
O3A    .2513 -.1084  .2519       2.5  .0053  .0123  .0041 -.0006   .0024  .0001
O3B    .2525  .2517 -.1096       2.4  .0030  .0045  .0130  .0009  -.0001  .0003
O3C   -.1072  .2526  .2534       2.6  .0122  .0050  .0051  .0003   .0002  .0015
O4A    .0241  .3184  .0232       2.7  .0073  .0084  .0077  .0015   .0024  .0022
O4B    .0224  .0230  .3168       2.4  .0061  .0077  .0078  .0028   .0022  .0029
O4C    .3170  .0236  .0227       2.5  .0078  .0067  .0073  .0014   .0017  .0024
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Edingtonite
Download hom/edingtonite.pdf
Mazzi F, Galli E, Gottardi G
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1984 (1984) 373-382
Crystal structure refinement of two tetragonal edingtonites
Locality: Ice River, British Columbia, Canada
_database_code_amcsd 0014790
9.581 9.581 6.526 90 90 90 P-42_1m
atom        x       y       z  occ Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ba1        .5       0 .360719 .928      .003593 .003593 .010515  -.00061        0        0
K2         .5       0 .430858 .048      .001444 .001444 .000111 -.000727        0        0
SiT1        0       0       0 .613      .001953 .001953 .004057        0        0        0
AlT1        0       0       0 .390      .001953 .001953 .004057        0        0        0
SiT2 -.173413  .09336 .381197 .613      .001675 .002050 .004109   .00022  .000007  .000084
AlT2 -.173413  .09336 .381197 .390      .001675 .002050 .004109   .00022  .000007  .000084
O1    .173445 .326555 .623191           .002752 .002752 .008716 -.000367 -.000018  .000018
O2/3 -.044686 .196214 .465426           .003493 .003579 .007714  -.00046 -.000859  .000419
O4/5 -.137196 .038225 .144283            .00314 .004674 .007359  .000254  .000524 -.000674
Ow1     .1753   .3247   .1448 .918 3.05
Ow2     .3793   .1207  -.0211 .933 4.17
H1      .2385   .3693   .0594 .918  3.5
H2      .4134   .2020   .0435 .933  4.5
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Edingtonite
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Mazzi F, Galli E, Gottardi G
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1984 (1984) 373-382
Crystal structure refinement of two tetragonal edingtonites
Locality: Old Kilpatrick, Dumbartonshire, Scotland
_database_code_amcsd 0014791
9.584 9.584 6.524 90 90 90 P-42_1m
atom        x       y       z  occ Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ba1        .5       0 .640943 .879      .003331 .003331 .010308 -.000614        0        0
Na2        .5       0 .568205 .030      .004547 .004547 .002643 -.000835        0        0
K2         .5       0 .568205 .025      .004547 .004547 .002643 -.000835        0        0
SiT1        0       0       0 .612      .001917 .001917 .003161        0        0        0
AlT1        0       0       0 .388      .001917 .001917 .003161        0        0        0
SiT2  -.17305 .093529 .381427 .612       .00166 .001958 .003715   .00017  .000054  .000159
AlT2  -.17305 .093529 .381427 .388       .00166 .001958 .003715   .00017  .000054  .000159
O1    .174051 .325949 .622628           .002778 .002778 .008907 -.000406 -.000132  .000132
O2/3 -.044376 .195859 .465087           .003419 .003737 .006999 -.000617 -.000995   .00054
O4/5 -.137298  .03829 .144575           .003129 .004929 .006965  .000408   .00077 -.000374
Ow1     .1747   .3253   .1445 .939 3.20
Ow2     .3790   .1210  -.0195 .936 4.35
H1      .2385   .3693   .0594 .939  3.5
H2      .4134   .2020   .0435 .936  4.5
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Roggianite
Download hom/roggianite.pdf
Giuseppetti G, Mazzi F, Tadini C, Galli E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1991 (1991) 307-314
The revised crystal structure of roggianite: Ca2[Be(OH)2Al2Si4O13]<2.5H2O
Locality: Val Vigezzo, Novara, Italy
_database_code_amcsd 0014856
18.33 18.33 9.16 90 90 90 I4/mcm
atom     x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .1769 .1769   .25     .017  .0196  .0196  .0114 -.0070  .0030 -.0030
Be   .2619 .2381     0     .018  .0169  .0169  .0216 -.0009      0      0
O6   .2935 .2065 .1512     .017  .0181 .01818  .0146  .0044 -.0027 0.0027
H1    .324  .176  .145      .03
Al   .2177     0   .25     .011  .0142  .0109  .0064      0      0 -.0016
Si1  .1044 .2810     0     .012  .0140 .01385  .0075 -.0029      0      0
Si2  .1159 .0408     0     .010  .0122  .0101  .0083 -.0005      0      0
O1   .1353 .3647     0     .016  .0140  .0140  .0192 -.0062      0      0
O2   .1641 .0579 .1457     .016  .0226  .0140  .0113 -.0004  .0034 -.0019
O3   .0579 .2673 .1461     .022  .0288  .0240  .0133 -.0126  .0077 -.0022
O4   .0451 .0936     0     .021  .0190  .0233  .0201  .0043      0      0
O5   .1725 .2246     0     .015  .0169  .0149  .0143 -.0034      0      0
Wat1  .409  .091  .154 .49  .14
Wat2  .375  .079     0 .27  .13
Wat3  .445  .055  .264 .41  .22
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Mazzite-Mg
 
Galli E
 
Rendiconti della Societa Italiana di Mineralogia e Petrologia 31 (1975) 599-612
Crystal structure refinement of mazzite
Locality: Mont Semiol, Montbrison, Loire, France
_database_code_amcsd 0017692
18.392 18.392 7.646 90 90 120 P6_3/mmc
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na1     .5     0      0 .05       .0019  .0030  .0217  .0015  .0020   .004
K1      .5     0      0 .42       .0019  .0030  .0217  .0015  .0020   .004
Ca1     .5     0      0 .03       .0019  .0030  .0217  .0015  .0020   .004
Ca2      0     0   .072 .22 23.2
Mg1    1/3   2/3   -.25           .0032  .0032  .0093  .0016      0      0
Si1  .1584 .4902    .25 .73       .0009  .0009  .0060  .0005      0      0
Al1  .1584 .4902    .25 .27       .0009  .0009  .0060  .0005      0      0
Si2  .3536 .0933  .0444 .73       .0010  .0007  .0059  .0004  .0002  .0000
Al2  .3536 .0933  .0444 .27       .0010  .0007  .0059  .0004  .0002  .0000
O1   .2589 .5178    .25           .0014  .0020  .0166   .001      0      0
O2   .4249 .8498    .25           .0014  .0016  .0116  .0008      0      0
O3   .3822 .1004    .25           .0024  .0027  .0078  .0017      0      0
O4   .4352 .1114 -.0721           .0021  .0025  .0106  .0014  .0009  .0008
O5   .1614 .3228 -.0016           .0014  .0022  .0107  .0011  .0004  .0008
O6   .2741     0      0           .0020  .0012  .0153  .0006 -.0003 -.0006
Wat1  .467  .934   .661  .5  6.4
Wat2   1/3   2/3   .016      4.3
Wat3  .271  .542   -.25 .44  5.4
Wat4  .566  .355    .25 .44  6.9
Wat5  .028  .148   .030 .23  7.7
Wat6  .088  .176    .25 .89 21.8
Wat7  .076  .152   -.25 .45 31.2
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Levyne-Ca
Download hom/levyneca.pdf
Merlino S, Galli E, Alberti A
 
Tschermaks Mineralogische und Petrographische Mitteilungen 22 (1975) 117-129
The crystal structure of levyne
Note: a zeolite mineral
Locality: small cavity in andesite from Nurri, Nuoro, Sardinia
_database_code_amcsd 0015653
13.338 13.338 23.0140 90 90 120 R-3m
atom     x      y      z   occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1      0      0  .1389             .0056  .0056  .0021  .0028      0      0
Ca2      0      0  .2782 .1288  3.4
Na       0      0  .2782 .1148  3.4
K1       0      0  .2782 .0364  3.4
Ca3      0      0  .4095 .1242  9.4
Na2      0      0  .4095 .1107  9.4
K2       0      0  .4095 .0351  9.4
Ca4      0      0  .4498  .069   .7
Na3      0      0  .4498 .0615   .7
K3       0      0  .4498 .0195   .7
Ca5      0      0     .5  .115   .7
Na4      0      0     .5 .1025   .7
K4       0      0     .5 .0325   .7
Si   .0001  .2322  .0697   .65       .0008   .001  .0014  .0001      0      0
Al1  .0001  .2322  .0697   .35       .0008   .001  .0014  .0001      0      0
Si2  .2396      0     .5   .65       .0007  .0008  .0015  .0004      0      0
Al2  .2396      0     .5   .35       .0007  .0008  .0015  .0004      0      0
O1   .0339  .3493  .1079             .0062   .003  .0013  .0016 -.0006 -.0010
O2   .0920 -.0920  .0827             .0033  .0033  .0023  .0009  .0002 -.0002
O3   .1275 -.1275 -.0910             .0026  .0026  .0029 -.0007  .0005 -.0005
O4   .2643      0      0             .0054  .0048  .0028  .0024  .0001  .0002
O5   .2219 -.2219  .1793             .0024  .0024  .0025 -.0003  .0004 -.0004
Wat1 .2567 -.2567 -.1241        4.8
Wat2 .1222 -.1222  .2852   .73  8.0
Wat3 .2547 -.2547  .0187   .54  6.5
Wat4 .5429 -.5429 -.0445   .27  5.7
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Vertumnite
Download hom/vertumnite.pdf
Galli E, Passaglia E
 
Tschermaks Mineralogische und Petrographische Mitteilungen 25 (1978) 33-46
Vertumnite: its crystal structure and relationship with natural and synthetic phases
Locality: Campomorto, Montalto di Castro
_database_code_amcsd 0015668
5.755 5.755 25.12 90 90 120 P6_3/m
atom     x     y     z  occ Biso
Al       0     0     0       1.2
Ca     1/3   2/3 .0212       1.1
SiT1     0     0 .1857 .353  2.8
AlT1     0     0 .1857 .277  2.8
SiT2   2/3   1/3 .1855 .364  3.1
AlT2   2/3   1/3 .1855 .286  3.1
OH1  .3054 .2500 .0407       1.6
OH2    1/3   2/3 .1208  .87  3.2
Wat2   1/3   2/3 .1208  .13  3.2
O1       0     0   .25  .78  5.5
O2     2/3   1/3   .25  .73  4.4
O3   .3350 .1232 .1608  .25  6.8
OH3  .3350 .1232 .1608  .71  6.8
Wat4  .231  .660   .25  .15  7.3
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Chabazite-Ca
Download hom/chabaziteca.pdf
Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F
 
Zeolites 2 (1982) 303-309
Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr- and K-exchanged chabazites
Locality: Keller, Nidda, Germany
Note: Natural chabazite
_database_code_amcsd 0017686
9.428 9.428 9.428 94.14 94.14 94.14 R-3m
atom     x      y     z occ  Biso
K1       0      0     0 .01  4.80
Mg1      0      0     0 .02  4.80
Ca1      0      0     0  .1  4.80
Sr1      0      0     0 .02  4.80
K2   .1965  .1965 .1965 .03   2.0
Mg2  .1965  .1965 .1965 .08   2.0
Ca2  .1965  .1965 .1965 .29   2.0
Sr2  .1965  .1965 .1965 .06   2.0
K3    .406   .406  .406 .02   3.9
Mg3   .406   .406  .406 .05   3.9
Ca3   .406   .406  .406 .19   3.9
Sr3   .406   .406  .406 .04   3.9
K4    .579   .579  .233 .01   4.3
Mg4   .579   .579  .233 .02   4.3
Ca4   .579   .579  .233 .09   4.3
Sr4   .579   .579  .233 .02   4.3
Al1  .1035  .3338 .8741 .32   .82
Si1  .1035  .3338 .8741 .68   .82
O1   .2651 -.2651     0      2.64
O2   .1536 -.1536    .5      1.72
O3   .2494  .2494 .8947      2.68
O4   .0214  .0214 .3234      2.53
Wat1    .5     .5     0      10.9
Wat2  .256   .256  .509 .54 11.40
Wat3  .199   .357  .507 .33  13.0
Wat4  .367  -.367    .5 .29 11.80
Wat5  .585   .585  .316 .26  10.5
Wat6  .248   .248  .248 .77   5.3
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Chabazite-Na
 
Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F
 
Zeolites 2 (1982) 303-309
Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr- and K-exchanged chabazites
Locality: Keller, Nidda, Germany
Note: Na-exchanged
_database_code_amcsd 0017687
9.425 9.425 9.425 94.06 94.06 94.06 R-3m
atom     x      y     z occ  Biso
Na1  .2013  .2013 .2013 .62   3.7
Na2   .431   .431  .431 .21   3.2
Na3   .572   .572  .223 .17   6.5
Na4   .602   .504  .185 .04   3.1
Al1  .1032  .3311 .8763 .31  1.01
Si1  .1032  .3311 .8763 .69  1.01
O1   .2640 -.2640     0      2.45
O2   .1443 -.1443    .5      2.29
O3   .2546  .2546 .8873       2.5
O4   .0250  .0250 .3078      2.41
Wat1    .5     .5     0 .90   9.8
Wat2  .277   .277  .539 .17   6.6
Wat3  .197   .305  .469 .22   5.8
Wat4  .354  -.354    .5 .23  13.2
Wat5  .621   .621  .386 .15   4.5
Wat6  .253   .253  .253 .25   4.0
Wat7  .368   .368  .193 .09  6.60
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Chabazite-K
 
Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F
 
Zeolites 2 (1982) 303-309
Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr- and K-exchanged chabazites
Locality: Keller, Nidda, Germany
Note: K-exchanged
_database_code_amcsd 0017688
9.442 9.442 9.442 94.29 94.29 94.29 R-3m
atom     x      y     z occ  Biso
Na1  .2249  .2249 .2249 .12   2.4
K1   .2249  .2249 .2249 .84   2.4
Na2   .388   .388  .388 .01  8.40
K2    .388   .388  .388 .07  8.40
Na3   .561   .561  .239 .01   9.4
K3    .561   .561  .239  .1   9.4
Na4   .529   .529  .107 .02   5.9
K4    .529   .529  .107  .1   5.9
Al1  .1040  .3332 .8755  .3   .84
Si1  .1040  .3332 .8755  .7   .84
O1   .2642 -.2642     0      2.59
O2   .1494 -.1494    .5      1.91
O3   .2497  .2497 .8919      2.12
O4   .0226  .0226 .3200      2.15
Wat1    .5     .5     0 .82  13.4
Wat2  .264   .264  .526 .33   4.6
Wat3  .196   .341  .518 .20   6.0
Wat4  .352  -.379  .432 .19 11.10
Wat5  .370   .370  .086 .15  9.60
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Chabazite-Ca
Download hom/chabaziteca.pdf
Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F
 
Zeolites 2 (1982) 303-309
Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr- and K-exchanged chabazites
Locality: Keller, Nidda, Germany
Note: Ca-exchanged
_database_code_amcsd 0017689
9.401 9.401 9.401 94.39 94.39 94.39 R-3m
atom     x      y     z occ  Biso
Ca1      0      0     0 .10   4.5
Ca2   .193   .193  .193 .15   3.3
Ca3   .408   .408  .408 .17   2.8
Ca4   .579   .579  .231 .17   3.8
Al1  .1046  .3336 .8763  .3  1.09
Si1  .1046  .3336 .8763  .7  1.09
O1   .2611 -.2611     0      2.87
O2   .1533 -.1533    .5      2.23
O3   .2545  .2545 .8927      2.81
O4   .0268  .0268 .3262      2.91
Wat1    .5     .5     0 .97  10.6
Wat2  .237   .237  .519 .28  12.6
Wat3  .246   .342  .543 .23   9.8
Wat4  .365  -.365    .5 .09  5.20
Wat5  .584   .584  .334 .13  4.70
Wat6  .251   .251  .251 .60   4.9
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Chabazite-Sr
 
Alberti A, Galli E, Vezzalini G, Passaglia E, Zanazzi P F
 
Zeolites 2 (1982) 303-309
Position of cations and water molecules in hydrated chabazite.
Natural and Na-, Ca-, Sr- and K-exchanged chabazites
Locality: Keller, Nidda, Germany
Note: Sr-exchanged
_database_code_amcsd 0017690
9.416 9.416 9.416 93.87 93.87 93.87 R-3m
atom     x      y     z occ  Biso
Sr1      0      0     0 .11   4.4
Sr2  .1918  .1918 .1918 .31   2.8
Sr3  .4133  .4133 .4133 .35   3.1
Sr4   .571   .571  .270 .10   4.6
Al1  .1030  .3338 .8726  .3   .98
Si1  .1030  .3338 .8726  .7   .98
O1   .2662 -.2662     0      2.52
O2   .1541 -.1541    .5      1.93
O3   .2465  .2465 .8933      2.64
O4   .0196  .0196 .3253      2.13
Wat1    .5     .5     0 .60  10.7
Wat2  .238   .238  .496 .50   8.8
Wat3  .148   .382  .502 .26 12.60
Wat4  .354  -.354    .5 .23 12.30
Wat5  .237   .237  .237 .55   2.6
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Mutinaite
 
Vezzalini G, Quartieri S, Galli E, Alberti A, Cruciani G, Kvick A
 
Zeolites 19 (1997) 323-325
Crystal structure of the zeolite mutinaite, the natural analog of ZSM-5
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Note: reported occupancies do not match reported chemistry
_database_code_amcsd 0015873
20.201 19.991 13.469 90 90 90 Pnma
atom      x      y      z  occ Uiso
Si1   .4254  .0571  .6788 .883 .018
Al1   .4254  .0571  .6788 .117 .018
Si2   .3177  .0298  .8333 .883 .022
Al2   .3177  .0298  .8333 .117 .022
Si3   .2783  .0626  .0495 .883 .023
Al3   .2783  .0626  .0495 .117 .023
Si4   .1226  .0629  .0443 .883 .018
Al4   .1226  .0629  .0443 .117 .018
Si5   .0757  .0299  .8312 .883 .016
Al5   .0757  .0299  .8312 .117 .016
Si6   .1964  .0583  .6936 .883 .021
Al6   .1964  .0583  .6936 .117 .021
Si7   .4277  .8292  .6911 .883 .018
Al7   .4277  .8292  .6911 .117 .018
Si8   .3177  .8718  .8369 .883 .020
Al8   .3177  .8718  .8369 .117 .020
Si9   .2712  .8274  .0452 .883 .019
Al9   .2712  .8274  .0452 .117 .019
Si10  .1175  .8269  .0393 .883 .018
Al10  .1175  .8269  .0393 .117 .018
Si11  .0739  .8716  .8304 .883 .019
Al11  .0739  .8716  .8304 .117 .019
Si12  .1973  .8274  .7041 .883 .020
Al12  .1973  .8274  .7041 .117 .020
O1    .3865  .0561  .7848      .043
O2    .3176  .0617 -.0559      .044
O3    .2018  .0604  .0292      .054
O4    .0882  .0621 -.0641      .051
O5    .1266  .0597  .7506      .046
O6    .2560  .0572  .7697      .063
O7    .3850  .8438  .7906      .040
O8    .3146  .8435 -.0545      .052
O9    .1941  .8451  .0283      .034
O10   .0808  .8404 -.0629      .050
O11   .1273  .8400  .7553      .057
O12   .2553  .8489  .7716      .059
O13   .3182 -.0493   .838      .103
O14   .0837 -.0503  .8367      .057
O15   .4146  .1297  .6267      .046
O16   .4011 -.0006  .6084      .048
O17   .3992  .8669  .5960      .040
O18   .1986  .1303  .6354      .050
O19   .1985 -.0008  .6143      .059
O20   .1999  .8687  .6000      .052
O21   .0030  .0500  .7937      .035
O22   .0026  .8521  .7847      .035
O23   .4272    .75   .666      .048
O24   .2031    .75   .675      .061
O25   .2811    .75   .077      .041
O26   .1082    .75   .070      .031
Ca    .4840    .25   .923  .21 .023
CaX1   .458   .035   .091 .016 .072
NaX1   .458   .035   .091 .015 .072
WatX1  .458   .035   .091 .299 .072
CaX2   .070    .25   .459 .047 .082
NaX2   .070    .25   .459 .044 .082
WatX2  .070    .25   .459 .889 .082
CaX3   .457    .25   .113 .025 .051
NaX3   .457    .25   .113 .024 .051
WatX3  .457    .25   .113 .481 .051
CaX4   .191    .25   .010 .022 .111
NaX4   .191    .25   .010 .021 .111
WatX4  .191    .25   .010 .417 .111
CaX5   .047   .163   .648 .034 .176
NaX5   .047   .163   .648 .032 .176
WatX5  .047   .163   .648 .644 .176
CaX7   .060   .056   .519 .019 .219
NaX6   .060   .056   .519 .017 .219
WatX6  .060   .056   .519 .354 .219
CaX7   .010   .059   .400 .016 .099
NaX7   .010   .059   .400 .015 .099
WatX7  .010   .059   .400 .299 .099
CaX8   .419   .154   .955 .020 .121
NaX8   .419   .154   .955 .019 .121
WatX8  .419   .154   .955 .381 .121
CaX9   .999   .138   .424 .010 .100
NaX9   .999   .138   .424 .009 .100
WatX9  .999   .138   .424 .191 .100
CaX10  .486   .076   .904 .011 .093
NaX10  .486   .076   .904 .010 .093
WatX10 .486   .076   .904 .199 .093
CaX11  .291    .25   .949 .010 .031
NaX11  .291    .25   .949 .009 .031
WatX11 .291    .25   .949 .181 .031
CaX12  .435   .183   .038 .010 .041
NaX12  .435   .183   .038 .009 .041
WatX12 .435   .183   .038 .191 .041
CaX13  .425    .25   .818 .015 .166
NaX13  .425    .25   .818 .014 .166
WatX13 .425    .25   .818 .281 .166
CaX14  .157    .25   .786 .024 .174
NaX14  .157    .25   .786 .022 .174
WatX14 .157    .25   .786 .444 .174
CaX15  .278   .218   .818 .016 .087
NaX15  .278   .218   .818 .015 .087
WatX15 .278   .218   .818 .309 .087
CaX16  .058   .220   .922 .014 .125
NaX16  .058   .220   .922 .014 .125
WatX16 .058   .220   .922 .272 .125
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Total number of retrieved datasets: 57
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