American Mineralogist Crystal Structure Database

21 matching records for this search.

Mullite
Download hom/mullite.pdf
Fischer R X, Schneider H, Schmucker M
Download am/vol79/AM79_983.pdf
American Mineralogist 79 (1994) 983-990
Crystal structure of Al-rich mullite
_database_code_amcsd 0001673
7.7391 7.6108 2.9180 90 90 90 Pbam
atom     x     y  z  occ Biso
Al       0     0  0      1.93
AlT  .1479 .3317 .5   .5  .16
SiT  .1479 .3317 .5 .087  .16
Al*   .259 .2203 .5 .294   .5
Al**  .335  .103 .5 .119    3
Oab  .3539 .4209 .5       1.9
Oc    .470  .028 .5 .294  4.2
Od   .1336 .2164  0       2.9
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Ca2Al2O5
 
Kahlenberg V, Fischer R X, Shaw C S J
Download am/vol85/AM85_1061.pdf
American Mineralogist 85 (2000) 1061-1065
Rietveld analysis of dicalcium aluminate (Ca2Al2O5) -
A new high pressure phase with the Brownmillerite type structure
_database_code_amcsd 0002473
5.2281 14.4686 5.4004 90 90 90 I2mb
atom     x     y     z Biso
Al1    1/2   1/2   1/2  .83
Al2  .4487   .25 .5733  .42
Ca   .4937 .6079 .9770  .64
O1   .5223 .3570 .4432  .86
O2   .6100   .25 .8615 1.06
O3   .2590 .5090 .2560  .80
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Mullite
Download hom/mullite.pdf
Fischer R X, Schneider H
Download am/vol85/AM85_1175.pdf
American Mineralogist 85 (2000) 1175-1179
Crystal structure of Cr-mullite
Sample: fixed slit, monochromatic
_database_code_amcsd 0002492
7.56712 7.70909 2.90211 90 90 90 Pbam
atom     x     y  z occ Biso
AlM1     0     0  0 .75  .52
CrM1     0     0  0 .25  .52
AlT  .1482 .3416 .5  .5  .69
SiT  .1482 .3416 .5 .39  .69
AlT* .2599 .2002 .5 .11   .1
Oab  .3565 .4217 .5     1.31
Oc      .5     0 .5      1.6
Oc*  .4360 .0479 .5 .11   .7
Od   .1275 .2249  0     1.26
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Ca4Al6O13
 
Kahlenberg V, Fischer R X, Shaw C S J
Download am/vol85/AM85_1492.pdf
American Mineralogist 85 (2000) 1492-1496
High-pressure Ca4Al6O13: An example of a calcium aluminate with three
different types of coordination polyhedra for aluminum
_database_code_amcsd 0002575
5.3002 17.7610 21.0887 90 90 90 Pcan
atom     x      y     z Uiso
Al1      0      0    .5 .006
Al2  .9846      0   .25 .005
Al3  .5635 -.2034 .3754 .005
Al4  .0023 -.2834 .6248 .004
Al5  .0040 -.4904 .6252 .006
Al6  .8920 -.2070 .2573 .008
Al7  .8986 -.2068 .4927 .008
Ca1  .9933  .0983 .3750 .011
Ca2  .0095 -.0826 .3753 .005
Ca3  .4780 -.0871 .4943 .007
Ca4  .4707 -.0872 .2562 .007
O1   .7515  .0045 .4371 .006
O2   .8203 -.2245 .1760 .013
O3   .7383  .0055 .3118 .007
O4   .8277 -.2227 .5747 .012
O5   .2361  .0085 .3128 .005
O6   .0692 -.2867 .2829 .007
O7   .2484  .0096 .4382 .005
O8   .4698 -.1083 .3751 .007
O9   .5745 -.2123 .4676 .008
O10  .0044 -.1154 .2596 .006
O11  .0200 -.1160 .4905 .008
O12  .9957 -.3815 .6241 .015
O13  .8991 -.2099 .3759 .017
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Cuspidine
Download hom/cuspidine.pdf
Piotrowski A, Kahlenberg V, Fischer R X
Download am/vol85/AM85_1534.pdf
American Mineralogist 85 (2000) 1534-1539
Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family
Sample: single position O1
_database_code_amcsd 0002593
10.8730 10.5516 7.4287 90 109.74 90 P2_1/n
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .5754 .8767 .6647 .83  .0127  .0105  .0098  .0034  .0043  .0009
Na1  .5754 .8767 .6647 .17  .0127  .0105  .0098  .0034  .0043  .0009
Ca2  .8070 .1026 .5277 .45  .0134  .0101  .0140 -.0025  .0058 -.0008
Na2  .8070 .1026 .5277 .55  .0134  .0101  .0140 -.0025  .0058 -.0008
Ca3  .8174 .0835 .0339 .54  .0138  .0135  .0146 -.0039  .0046 -.0017
Na3  .8174 .0835 .0339 .46  .0138  .0135  .0146 -.0039  .0046 -.0017
Ca4  .5819 .8869 .1625 .19  .0163  .0173  .0142  .0038  .0057  .0011
Na4  .5819 .8869 .1625 .81  .0163  .0173  .0142  .0038  .0057  .0011
P1   .1241 .1832 .6435      .0083  .0075  .0073  .0003  .0037 -.0016
P2   .6226 .3172 .7296      .0072  .0066  .0078 -.0002  .0023 -.0007
F1   .6126 .0022 .9231      .0116  .0137  .0161 -.0031  .0039 -.0027
F2   .6097 .0051 .4371      .0108  .0130  .0151  .0017  .0052  .0008
O1   .0929 .2002 .4216      .2381  .0595  .0287  .0306  .0798  .0070
O2   .8490 .9541 .7885      .0779  .0117  .0353  .0147  .0235  .0028
O3   .9975 .2320 .6535      .0125  .0206  .0850 -.0017  .0178 -.0253
O4   .1506 .0458 .6888      .0409  .0108  .0385  .0065  .0188  .0074
O5   .9977 .2300 .0903      .0194  .0280  .0606 -.0061 -.0100  .0296
O6   .7392 .2353 .7466      .0110  .0252  .0833  .0015  .0086 -.0310
O7   .2399 .2659 .7412      .0137  .0246  .0648  .0022 -.0020 -.0217
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Cuspidine
Download hom/cuspidine.pdf
Piotrowski A, Kahlenberg V, Fischer R X
Download am/vol85/AM85_1534.pdf
American Mineralogist 85 (1999) 1534-1539
Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family
Sample: split position O1
_database_code_amcsd 0002594
10.8730 10.5516 7.4287 90 109.74 90 P2_1/n
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .5754 .8767 .6647 .83        .0127  .0105  .0098  .0034  .0043  .0009
Na1  .5754 .8767 .6647 .17        .0127  .0105  .0098  .0034  .0043  .0009
Ca2  .8070 .1026 .5277 .45        .0134  .0101  .0140 -.0025  .0058 -.0008
Na2  .8070 .1026 .5277 .55        .0134  .0101  .0140 -.0025  .0058 -.0008
Ca3  .8174 .0835 .0339 .54        .0138  .0135  .0146 -.0039  .0046 -.0017
Na3  .8174 .0835 .0339 .46        .0138  .0135  .0146 -.0039  .0046 -.0017
Ca4  .5819 .8869 .1625 .19        .0163  .0173  .0142  .0038  .0057  .0011
Na4  .5819 .8869 .1625 .81        .0163  .0173  .0142  .0038  .0057  .0011
P1   .1241 .1832 .6435            .0083  .0075  .0073  .0003  .0037 -.0016
P2   .6226 .3172 .7296            .0072  .0066  .0078 -.0002  .0023 -.0007
F1   .6126 .0022 .9231            .0116  .0137  .0161 -.0031  .0039 -.0027
F2   .6097 .0051 .4371            .0108  .0130  .0151  .0017  .0052  .0008
O1A  .1670 .2114 .4546  .5 .0284
O1B  .0752 .1977 .4130  .5 .0287
O2   .8490 .9541 .7885            .0779  .0117  .0353  .0147  .0235  .0028
O3   .9975 .2320 .6535            .0125  .0206  .0850 -.0017  .0178 -.0253
O4   .1506 .0458 .6888            .0409  .0108  .0385  .0065  .0188  .0074
O5   .9977 .2300 .0903            .0194  .0280  .0606 -.0061 -.0100  .0296
O6   .7392 .2353 .7466            .0110  .0252  .0833  .0015  .0086 -.0310
O7   .2399 .2659 .7412            .0137  .0246  .0648  .0022 -.0020 -.0217
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Mullite
Download hom/mullite.pdf
Fischer R X, Schmucker M, Angerer P, Schneider H
Download am/vol86/AM86_1513.pdf
American Mineralogist 86 (2001) 1513-1518
Crystal structures of Na and K aluminate mullites
Sample: Na
_database_code_amcsd 0002749
7.6819 7.6810 2.91842 90 90 90 Pbam
atom     x     y   z   occ Biso
Na    .087  .561 1/2 .1675  1.4
Al1      0     0   0        .79
AlT  .1510 .3331 1/2 .6675  .83
AlT* .2691 .1956 1/2 .3325  1.1
Oab  .3602 .4211 1/2       1.31
Oc*  .4843 .0458 1/2 .3325  1.1
Od   .1318 .2124   0        1.2
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Mullite
Download hom/mullite.pdf
Fischer R X, Schmucker M, Angerer P, Schneider H
Download am/vol86/AM86_1513.pdf
American Mineralogist 86 (2001) 1513-1518
Crystal structures of Na and K aluminate mullites
Sample: K
_database_code_amcsd 0002750
7.6934 7.6727 2.93231 90 90 90 Pbam
atom     x     y   z   occ Biso
K        0   1/2 1/2  .335  2.7
Al1      0     0   0       1.02
AlT  .1543 .3300 1/2 .6675  .82
AlT* .2678 .1918 1/2 .3325  0.9
Oab  .3622 .4178 1/2       1.50
Oc*  .4412 .0525 1/2 .3325  0.4
Od   .1346 .2078   0        1.2
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Cesanite
Download hom/cesanite.pdf
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
Download am/vol87/AM87_715.pdf
American Mineralogist 87 (2002) 715-720
The crystal structures of cesanite and its synthetic analogue -
A comparison
Sample: synthetic
_database_code_amcsd 0002812
9.4434 9.4434 6.8855 90 90 120 P-6
atom     x     y     z occ   Uiso U(1,1) U(2,2)  U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .2423 .2511     0 .72  .0141  .0124  .0108   .0215  .0078      0      0
Na1  .2423 .2511     0 .28  .0141  .0124  .0108   .0215  .0078      0      0
Ca2  .9856 .2715   1/2 .23  .0349  .0204  .0435   .0250  .0041      0      0
Na2  .9856 .2715   1/2 .77  .0349  .0204  .0435   .0250  .0041      0      0
Ca3    1/3   2/3 .7500 .03  .0229  .0261  .0261   .0166  .0131      0      0
Na3    1/3   2/3 .7500 .97  .0229  .0261  .0261 .016626  .0131      0      0
Ca4    2/3   1/3 .2595 .10  .0237  .0231  .0231   .0249  .0115      0      0
Na4    2/3   1/3 .2595 .90 .02368  .0231  .0231   .0249  .0115      0      0
S1   .9746 .3678     0      .0097  .0074  .0114   .0145  .0028      0      0
S2   .0255 .6438   1/2      .0119  .0063  .0083   .0122  .0020      0      0
O1   .1538 .4680     0      .0187  .0083  .0150   .0288  .0028      0      0
O2   .8488 .5272   1/2      .0197  .0051  .0137   .0315 -.0018      0      0
O3   .9012 .4701     0      .0428  .0258  .0236   .0867  .0182      0      0
O4   .1148 .5568   1/2      .0424  .0144  .0277   .0910  .0150      0      0
O5   .0727 .7495 .6712      .0509  .0293  .0407   .0402 -.0145  .0187 -.0308
O6   .9171 .2620 .8294      .0401  .0324  .0340   .0191 -.0096  .0104 -.0157
OH7      0     0 .4203 .14  .0403
OH8      0     0 .0695 .42  .0151
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Cesanite
Download hom/cesanite.pdf
Piotrowski A, Kahlenberg V, Fischer R X, Lee Y, Parise J B
Download am/vol87/AM87_715.pdf
American Mineralogist 87 (2002) 715-720
The crystal structures of cesanite and its synthetic analogue -
A comparison
Sample: natural
_database_code_amcsd 0002813
9.4630 9.4630 6.9088 90 90 120 P-6
atom     x     y     z occ  Uiso U(1,1) U(2,2)  U(3,3) U(1,2) U(1,3) U(2,3)
Ca1  .2512 .2644     0 .71 .0401  .0526  .0634   .0258  .0442      0      0
Na1  .2512 .2644     0 .29 .0401  .0526  .0634   .0258  .0442      0      0
Ca2  .9913 .2428   1/2 .17 .0140  .0118  .0185   .0142  .0095      0      0
Na2  .9913 .2428   1/2 .83 .0140  .0118  .0185   .0142  .0095      0      0
Ca3    1/3   2/3 .7539 .17 .0296  .0312  .0312   .0263  .0156      0      0
Na3    1/3   2/3 .7539 .83 .0296  .0312  .0312   .0263  .0156      0      0
Na4    2/3   1/3 .2537     .0282  .0323  .0323   .0201  .0162      0      0
S1   .9736 .3645     0     .0198  .0203  .0197   .0181  .0092      0      0
S2   .0260 .6357   1/2     .0185  .0145  .0217   .0158  .0065      0      0
O1   .1525 .4732     0     .0255  .0098  .0157   .0357 -.0050      0      0
O2   .8484 .5291   1/2     .0305  .0296  .0401   .0238  .0190      0      0
O3   .8928 .4606     0     .0535  .0423  .0526   .0845  .0378      0      0
O4   .1119 .5408   1/2     .0390  .0254  .0335   .0559  .0130      0      0
O5   .0777 .7427 .6698     .0419  .0390  .0370   .0244  .0000  .0058 -.0098
O6   .9297 .2587 .8280     .0387  .0324  .0348   .0266  .0000  .0077 -.0097
OH7      0     0 .4579 .59 .0345
OH8      0     0     0 .59 .0282
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Al4B2O9
 
Fischer R X, Kahlenberg V, Voll D, MacKenzie K J D, Smith M E, Schnetger B,
Brumsack H-J, Schneider H
Download am/vol93/AM93_918.pdf
American Mineralogist 93 (2008) 918-927
Crystal structure of synthetic Al4B2O9: A member of the mullite family closely
related to boralsilite
_database_code_amcsd 0004586
14.8056 5.5413 15.0531 90 90.913 90 C2/m
atom     x     y     z occ Biso
Al1  .8631     0 .3409      .43
Al2  .8147     0 .1622      .43
Al3  .5696     0 .0675      .43
Al4  .6739     0 .3439      .43
Al5  .0002 .7471 .2480      .43
Al6    .25   .25     0      .43
Al7    .25   .25    .5      .43
B1   .1026     0 .1053       .4
B2   .3789     0 .1382       .4
B3   .1352     0 .3662       .4
B4   .3896     0 .4005       .4
O1   .7563     0 .2561      .73
O2   .7979     0 .4445      .73
O3   .9245     0 .2152      .73
O4   .9226 .7157 .3536      .73
O5'  .0332     0 .4376  .5  .73
O6   .3221     0 .4562      .73
O7   .8261 .7183 .0993      .73
O8   .6967     0 .0682      .73
O9   .0663 .7711 .1310      .73
O10  .4300     0 .0474  .5  .73
O11  .6734 .2852 .3953      .73
O12  .5766     0 .2751      .73
O13  .4362     0 .1981      .73
O14  .0659     0 .2919      .73
O15  .8242     0 .9558      .73
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Willhendersonite
Download hom/willhendersonite.pdf
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E
Download am/vol93/AM93_1317.pdf
American Mineralogist 93 (2008) 1317-1325
Thermal behavior and structural transformation in the chabazite-type zeolite
willhendersonite, KCaAl3Si3O12*5H2O
Locality: Mayen, Eifel district, Germany
Note: Room temperature
_database_code_amcsd 0004627
9.248 9.259 9.533 92.313 92.761 89.981 P-1
atom      x     y     z   occ  Uiso
K1    .4754  .890 .4712   .23  .049
K2    .4909 .4542 .8534    .5  .077
K3     .886 .4882 .4613   .41  .060
Ca    .2002 .2008 .2038  .982 .0162
Al12a .3432 .0926 .8508       .0128
Al12b .8886 .3130 .0907       .0130
Al12c .0905 .8476 .3424       .0126
Si11a .3127 .8942 .1065       .0130
Si11b .1082 .3443 .8547       .0124
Si11c .8504 .1035 .3398       .0130
O11   .7454 .2443 .9851       .0185
O12   .6930 .0565 .2683       .0173
O13   .9740 .3157 .7390       .0160
O21   .1529 .5125 .8497       .0187
O22   .4753 .8617 .1663       .0188
O23   .8277 .1878 .4915       .0166
O31   .2493 .2505 .8179       .0172
O32   .9366 .2099 .2381       .0173
O33   .7864 .0641 .7602       .0182
O41   .0569 .3044 .0110       .0175
O42   .3054 .0438 .0209       .0187
O43   .0574 .0410 .6366       .0169
Wat1  .2259 .4601 .2606        .038
Wat2  .4595 .2505 .2399        .041
Wat3  .2221 .2087 .4583        .038
Wat4  .4761  .784  .443   .77  .085
Wat5   .763  .475  .434   .52  .073
Wat6   .485  .584  .436   .45   .09
Wat7   .569  .489  .452   .37   .14
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Willhendersonite
Download hom/willhendersonite.pdf
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E
Download am/vol93/AM93_1317.pdf
American Mineralogist 93 (2008) 1317-1325
Thermal behavior and structural transformation in the chabazite-type zeolite
willhendersonite, KCaAl3Si3O12*5H2O
Locality: Mayen, Eifel district, Germany
Note: T = 373K
_database_code_amcsd 0004628
9.205 9.231 9.442 92.550 93.086 90.519 P-1
atom      x     y     z   occ  Uiso
K1    .4781  .974 .4832  .427  .064
K2    .4928 .5576  .140        .096
K3     .491  .546  .047   .11   .11
Ca    .2048 .2078 .2120  .987 .0201
Al12a .3463 .0965 .8525       .0152
Al12b .8924 .3109 .0921       .0156
Al12c .0895 .8470 .3430       .0153
Si11a .3117 .8999 .1110       .0154
Si11b .1114 .3484 .8565       .0149
Si11c .8509 .1025 .3398       .0147
O11   .7517 .2362 .9842       .0234
O12   .6924 .0555 .2649       .0203
O13   .9738 .3151 .7442       .0193
O21   .1578 .5169 .8502       .0228
O22   .4725 .8616 .1723       .0239
O23   .8245 .1866 .4919       .0211
O31   .2526 .2543 .8196       .0193
O32   .9417 .2056 .2386       .0203
O33   .7884 .0559 .7562       .0217
O41   .0633 .3110 .0162       .0214
O42   .3122 .0509 .0267       .0227
O43   .0614 .0450 .6340       .0201
Wat1  .2281 .4660 .2773        .054
Wat2  .4675 .2578 .2507        .055
Wat3  .2398 .2094 .4727        .048
Wat4  .2957 .5382 .5874   .82  .091
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Willhendersonite
Download hom/willhendersonite.pdf
Fischer R X, Kahlenberg V, Lengauer C L, Tillmanns E
Download am/vol93/AM93_1317.pdf
American Mineralogist 93 (2008) 1317-1325
Thermal behavior and structural transformation in the chabazite-type zeolite
willhendersonite, KCaAl3Si3O12*5H2O
Locality: Mayen, Eifel district, Germany
Note: T = 423K
_database_code_amcsd 0004629
9.411 9.411 9.411 91.48 91.48 91.48 R-3
atom      x     y     z  occ  Uiso
K1    .5470  .543  .017 .307  .087
Ca1       0     0     0 .273 .0214
Ca2    .543  .625  .011 .172   .16
Ca3    .649  .539 -.051 .052   .04
Al12  .3294 .0830 .8596      .0232
Si11  .1002 .3249 .8621      .0222
O1    .2982 .7098 .0155      .0335
O2    .1099 .8731 .5090      .0376
O3    .2513 .2479 .8657      .0343
O4   -.0155 .0003 .2545      .0271
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Srebrodolskite
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Kahlenberg V, Fischer R X
 
European Journal of Mineralogy 12 (2000) 129-135
Crystal growth and cation distribution in doped dicalcium ferrite
Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
Sample: Me = Al
_database_code_amcsd 0006826
5.420 14.743 5.597 90 90 90 Pnma
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .5177 .3919 .9762      .0050  .0081  .0031  .0036  .0001  .0011 -.0010
Fe     1/2   1/2   1/2      .0032  .0013  .0068  .0013 -.0005  .0001  .0002
FeT  .5532   1/4 .4328 .865 .0021  .0028  .0009  .0023      0  .0001      0
AlT  .5532   1/4 .4328 .135 .0021  .0028  .0009  .0023      0  .0001      0
O1   .4768 .3588 .5720      .0066  .0105  .0044  .0047  .0000 -.0004  .0023
O2   .3992   1/4 .1277      .0051  .0054  .0050  .0047      0 -.0031      0
O3   .7386 .5156 .7612      .0044  .0038  .0068  .0024  .0020 -.0022 -.0006
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Srebrodolskite
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Kahlenberg V, Fischer R X
 
European Journal of Mineralogy 12 (2000) 129-135
Crystal growth and cation distribution in doped dicalcium ferrite
Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
Sample: Me = Ga
_database_code_amcsd 0006827
5.420 14.721 5.599 90 90 90 Pnma
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .5180 .3919 .9756      .0057  .0086  .0036  .0047  .0000  .0011 -.0010
Fe     1/2   1/2   1/2 .875 .0035  .0022  .0065  .0017 -.0003  .0001  .0004
Ga     1/2   1/2   1/2 .125 .0035  .0022  .0065  .0017 -.0003  .0001  .0004
FeT  .5515   1/4 .4326 .570 .0027  .0037  .0012  .0027      0      0      0
GaT  .5515   1/4 .4326 .430 .0027  .0037  .0012  .0027      0      0      0
O1   .4745 .3586 .5734      .0068  .0120  .0020  .0062 -.0010  .0004  .0020
O2   .4003   1/4 .1260      .0049  .0044  .0051  .0062      0 -.0026      0
O3   .7387 .5155 .7615      .0052  .0043  .0081  .0026  .0010 -.0028 -.0006
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Combeite
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Fischer R X, Tillmanns E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=43&spage=1852
Acta Crystallographica C43 (1987) 1852-1854
Revised data for combeite, Na2Ca2Si3O9
Locality: synthetic low-temperature form
_database_code_amcsd 0010050
10.464 10.464 13.176 90 90 120 P3_121
atom     x     y     z occ Uiso
Na1  .3125 .9845 .5889 .52 .016
Ca1  .3125 .9845 .5889 .43 .016
Na21 .5032 .3366 .6644     .023
Na22 .8115     0   1/3 .40 .049
Na31 .5196 .3618 .1579 .48 .023
Ca31 .5196 .3618 .1579 .47 .023
Ca32 .8217     0   5/6     .010
Ca4  .3083     0   1/3     .007
Sil  .1978 .1523 .7759     .007
Si2  .4973 .3207 .8958     .007
Si3  .6269 .1489 .7643     .007
Ol   .1616     0   5/6     .028
O2   .5591     0   5/6     .028
O3   .3445 .2787 .8354     .017
O4   .5861 .2639 .8217     .021
O5   .2439 .1479 .6611     .016
O6   .4683 .2435 .0015     .023
O7   .5547 .1109 .6552     .019
O8   .0688 .1892 .7922     .013
O9   .5939 .4961 .8881     .018
O10  .8011 .2184 .7774     .016
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Combeite
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Fischer R X, Tillmanns E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=43&spage=1852
Acta Crystallographica C43 (1987) 1852-1854
Revised data for combeite, Na2Ca2Si3O9
Locality: synthetic high-temperature form
_database_code_amcsd 0010051
10.429 10.429 13.149 90 90 120 R-3m
atom     x      y      z occ Uiso
Na1      0      0  .2505 .60 .019
Ca1      0      0  .2505 .40 .019
Na2     .5      0      0 .76 .028
Na3     .5      0     .5 .60 .023
Ca3     .5      0     .5 .40 .023
Ca4      0      0      0     .012
Sil  .1511 -.1511  .5642     .014
Ol   .2511      0     .5     .050
O2   .1150 -.1150  .6740     .034
O3   .2385 -.2385  .5548     .038
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Combeite
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Fischer R X, Tillmanns E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 49-59
Die Kristallstrukturen von naturlichem Na2Ca2Si3O9
vom Mt.Shaheru (Zaire) und aus dem Mayener Feld (Eifel)
Note: this is the low-temperature form of combeite
Locality: Mayener Feld, Eifel, Germany
_database_code_amcsd 0019534
10.464 10.464 13.176 90 90 120 P3_2
atom     x     y     z occ Biso
Nal  .6503 .0067 .4144  .5  1.3
Na2  .9935 .1618 .3442      1.4
Na3  .5042 .6784 .3389     1.12
Na4   .652  .509  .679      1.4
Na5  .1468 .9723 .1807     1.18
Cal  .9751 .6421 .3395      .66
Ca2  .8438 .3332 .5055      .66
Ca3  .3033 .8123 .4965     1.42
Ca4  .9828 .6617 .5915  .5 1.11
Si1  .4710 .1811 .5623      .81
Si2  .1904 .4819 .4358      .29
Si3  .6207 .4840 .4472      .53
Si4  .4896 .6553 .5675      .46
Si5  .8176 .8564 .2405      .66
Si6  .8455 .8310 .7762      .61
O1   .6015 .6131 .5077      1.2
O2    .666 .1709 .1718      2.0
O3    .347  .599 .4929      1.2
O4    .778 .8907 .3498      1.4
O5    .894  .804 .6726      1.4
O6   .4773 .2659 .1305       .9
O7    .261 .4331 .8940      1.3
O8    .162  .235 .1162      1.5
O9   .8866  .752 .2277      1.1
O10  .5168  .088 .0009      1.3
O11  .4410 .5765 .6760      1.1
O12  .7613 .5766 .0128      1.3
O13   .554  .780 .9949      1.4
O14   .931  .011 .1832      1.4
O15   .733 .6766 .8368      1.4
O16   .666  .775 .1727      1.9
O17  .8546 .4533 .2125       .7
O18   .448  .531 .1148      1.5
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Combeite
Download hom/combeite.pdf
Fischer R X, Tillmanns E
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1983 (1983) 49-59
Die Kristallstrukturen von naturlichem Na2Ca2Si3O9
vom Mt.Shaheru (Zaire) und aus dem Mayener Feld (Eifel)
Note: this is the high-temperature form of combeite
Locality: Mt. Shaheru, Zaire
_database_code_amcsd 0019535
10.429 10.429 13.149 90 90 120 R-3m
atom     x     y     z occ Biso
Na1     .5     0     0      2.1
Na2      0     0 .2504  .5  .79
Ca1     .5     0    .5     2.01
Ca2      0     0     0      .54
Si   .8490 .6980 .4358     1.09
O1   .2524     0    .5      3.5
O2   .7611 .5222 .4454      2.7
O3   .8850 .7700 .3260      2.4
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Willhendersonite
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Tillmanns E, Fischer R X, Baur W H
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1984 (1984) 547-558
Chabazite-type framework in the new zeolite willhendersonite, KCaAl3Si3O12*5H2O
_database_code_amcsd 0014793
9.206 9.216 9.500 92.34 92.70 90.12 P-1
atom       x     y     z occ Biso
KX5A   .4770  .871 .4683  .5 10.3
KX5C   .1162 .5121 .5392  .5  7.2
CaX1   .2006 .2013 .2042      .84
AlT1   .6565 .9071 .1492      .52
SiT2   .3122 .8948 .1067      .53
AlT3   .0902 .8477 .3425      .51
SiT4   .1086 .3444 .8549      .50
AlT5   .8890 .3128 .0910      .54
SiT6   .8505 .1034 .3399      .49
O1A    .7466 .2439 .9846       .9
OlB    .6936 .0554 .2681       .8
O1C    .9739 .3151 .7392       .8
O2A    .1532 .5129 .8495       .9
O2B    .4749 .8624 .1662       .9
O2C    .8276 .1874 .4908       .7
O3A    .2503 .2518 .8179       .9
O3B    .9360 .2087 .2381       .7
O3C    .7877 .0636 .7599       .9
O4A    .0575 .3043 .0106       .9
O4B    .3053 .0441 .0213       .9
O4C    .0577 .0406 .6363       .8
WatX2A  .531  .250  .569  .5  4.9
WatX2C  .742  .472  .427  .5  4.9
WatX5B .5073 .5473 .1451      5.2
WatX6A .7759 .7913 .5410      2.5
WatX6B .5393 .7482 .7601      2.8
WatX6C .2259 .4609 .2608      2.6
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