American Mineralogist Crystal Structure Database

2 matching records for this search.

Afghanite
Download hom/afghanite.pdf
Ballirano P, Bosi F
 
American Mineralogist 97 (2012) 630-640
Thermal behavior of afghanite, an ABABACAC member of the cancrinite group
Locality: Case Collina, Latium, Italy
_database_code_amcsd 0018843
12.7961 12.7961 21.4094 90 90 120 P31c
atom       x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaM1   .5606 .7815  .3628   .5 .0358  .0470  .0265  .0413  .0239  .0096  .0028
KM1    .5606 .7815  .3628   .5 .0358  .0470  .0265  .0413  .0239  .0096  .0028
NaM2   .0050 .4982  .4905  .58 .0332  .0569  .0236  .0295  .0281 -.0120 -.0048
CaM2   .0050 .4982  .4905  .42 .0332  .0569  .0236  .0295  .0281 -.0120 -.0048
NaM3   .5191 .4883  .7407      .0394  .0295  .0335  .0352  .0008  .0003  .0023
NaM4   .7774 .5553  .6268 .085 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
CaM4   .7774 .5553  .6268 .085 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
KM4    .7774 .5553  .6268  .25 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
NaM4a  .7910 .5768  .6178 .335 .0596  .0416  .1347  .0300  .0647  .0083  .0067
KM4a   .7910 .5768  .6178 .085 .0596  .0416  .1347  .0300  .0647  .0083  .0067
Ca1        0     0  .5021      .0140  .0131  .0131  .0157  .0065      0      0
Ca2        0     0  .7516      .0128  .0116  .0116  .0153  .0058      0      0
Ca3      1/3   2/3  .6324      .0204  .0141  .0141  .0330  .0070      0      0
Ca4      1/3   2/3  .8780      .0285  .0166  .0166  .0524  .0083      0      0
Si1    .7476 .7469  .4955      .0075  .0057  .0071  .0094  .0030  .0001 -.0012
Si2    .0766 .6618  .8695      .0079  .0093  .0073  .0067  .0040  .0001  .0000
Si3    .7488 .7443  .7449      .0067  .0062  .0079  .0076  .0039 -.0006 -.0009
Si4    .0768 .6615  .6218      .0068  .0090  .0064  .0055  .0043  .0008  .0002
Al1   -.0014 .7409  .9958      .0078  .0072  .0076  .0065  .0021  .0008  .0011
Al2    .5963 .6757  .8687      .0080  .0077  .0082  .0080  .0040  .0001  .0002
Al3    .7382 .9958  .7453      .0073  .0074  .0074  .0059  .0029  .0006  .0003
Al4    .5964 .6757  .6223      .0077  .0066  .0056  .0099  .0023 -.0002  .0001
O1    -.0095 .6612  .6764      .0154  .0163  .0140  .0086  .0022 -.0009 -.0049
O2     .6837 .6716  .6826      .0191  .0287  .0183  .0138  .0145 -.0159 -.0093
O3     .0041 .6518  .8054      .0157  .0215  .0149  .0103  .0088 -.0031  .0001
O4     .6663 .6635  .8028      .0207  .0236  .0123  .0230  .0065  .0109  .0011
O5     .7688 .8783  .7464      .0149  .0172  .0091  .0207  .0082  .0003 -.0038
O6    -.0005 .6650  .9277      .0167  .0212  .0142  .0098  .0052  .0031 -.0002
O7     .6776 .6762  .4336      .0197  .0184  .0280  .0115  .0106 -.0084 -.0131
O8     .0138 .6564  .5544      .0140  .0210  .0178  .0066  .0122 -.0034 -.0011
O9     .6593 .6685  .5520      .0213  .0258  .0128  .0202  .0060  .0110  .0032
O10    .8755 .7595  .5039      .0222  .0106  .0306  .0297  .0135 -.0017 -.0102
O11    .7749 .8851  .4962      .0185  .0213  .0063  .0256  .0052  .0023 -.0011
O12    .8819 .7636  .7518      .0182  .0125  .0224  .0253  .0128 -.0050 -.0043
O13    .0912 .5438  .6271      .0232  .0260  .0141  .0367  .0154  .0012  .0013
O14    .0881 .5423  .8776      .0211  .0290  .0110  .0289  .0141  .0019  .0014
O15    .2131 .7730  .6273      .0184  .0116  .0117  .0291  .0038 -.0004  .0014
O16    .2138 .7709  .8683      .0181  .0103  .0108  .0269  .0006 -.0011  .0028
S1       2/3   1/3  .7450      .0421  .0425  .0425  .0414  .0213      0      0
S2       1/3   2/3  .4651      .0285  .0310  .0310  .0234  .0155      0      0
S3       1/3   2/3  .0322      .0694  .0878  .0878  .0324  .0439      0      0
OS1a   .4097 .7754  .2626  1/3 .0629
OS1b   .4461 .7585  .2192  1/3 .0835
OS1c   .4220 .6776  .2941  1/3 .0756
OS1d   .3742 .7769  .1983  1/3 .0589
OS2a     1/3   2/3  .5303      .1571  .2253  .2253  .0206  .1127      0      0
OS2b   .2098 .5990  .4411      .0716  .0306  .0592  .1198  .0185 -.0220 -.0134
OS3a   .2320 .5780  .0714  1/3 .0769
OS3b   .2140 .6200  .0443  1/3 .0541
OS3c   .2779 .6387  .9771  1/3 .0984
OS3d   .2064 .5980 -.0039  1/3 .1390
Cl1        0     0  .6261      .0676  .0946  .0946  .0134  .0473      0      0
Cl2        0     0  .8763      .0660  .0918  .0918  .0141  .0459      0      0
Cl3    .3000 .6436  .7532  1/3 .0712  .0963  .0721  .0245  .0265  .0188 -.0023
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View JMOL 3-D Structure (permalink)
 
Afghanite
Download hom/afghanite.pdf
Ballirano P, Bonaccorsi E, Maras A, Merlino S
 
European Journal of Mineralogy 9 (1997) 21-30
Crystal structure of afghanite, the eight-layer member
of the cancrinite-group: evidence for long-range Si,Al ordering
_database_code_amcsd 0006636
12.8013 12.8013 21.4119 90 90 120 P31c
atom     x     y     z   occ  Uiso
Si1  .2530 .0000 .4950       .0049
Al1  .7412 .0000 .9952       .0117
Si2  .9234 .5849 .3687       .0091
Al2  .0784 .4032 .8684       .0088
Si3  .0056 .2570 .2445       .0091
Al3  .0040 .7424 .7450       .0057
Si4  .9232 .5851 .1217       .0075
Al4  .0783 .4035 .6220       .0070
O1    .342  .333 .6773       .0254
O2    .669  .680 .1820       .0194
O3    .348  .345 .8062       .0161
O4    .663  .668 .3020       .0194
O5    .122  .887 .7462       .0147
O6    .336  .335 .4281       .0266
O7    .674  .677 .9335       .0214
O8   .3516 .3424 .0554       .0153
O9    .658  .669 .5508       .0220
O10   .121  .883 .0028       .0310
O11   .117  .887 .4947       .0217
O12   .118  .884 .2491       .0223
O13  .4580 .5465 .6257       .0293
O14  .4562 .5482 .8750       .0202
O15  .2113 .7732 .6264       .0208
O16  .2128 .7715 .8660       .0188
Ca1      0     0     0       .0175
Ca2      0     0 .2500       .0163
Ca3    1/3   2/3 .6296   .90 .0131
Ca3a   1/3   2/3  .660   .10 .0131
Ca4    1/3   2/3 .8791   .90 .0147
Ca4a   1/3   2/3  .853   .10 .0147
Cl1      0     0 .1237       .0701
Cl2      0     0 .3739       .0796
Cl3    1/3   2/3 .7527   .90 .1157
F    .4018 .5995 .7452 .0334 .0500
K1   .4432 .2235 .8651   .17 .0387
Ca1  .4432 .2235 .8651   .06 .0387
Na1  .4432 .2235 .8651   .27 .0387
K1a   .386  .199  .860   .17 .0387
Ca1a  .386  .199  .860   .06 .0387
Na1a  .386  .199  .860   .27 .0387
K2   .5054 .5014 .9912  .305 .0377
Ca2  .5054 .5014 .9912  .145 .0377
Na2  .5054 .5014 .9912   .55 .0377
K3   .5211 .4845 .7412  .015 .0399
Ca3  .5211 .4845 .7412  .008 .0399
Na3  .5211 .4845 .7412   .97 .0399
K4    .423  .210 .6238 .0666 .0341
Ca4   .423  .210 .6238 .0303 .0341
Na4   .423  .210 .6238   .41 .0341
K4a   .456  .236 .6163   .06 .0341
Ca4a  .456  .236 .6163   .03 .0341
Na4a  .456  .236 .6163   .41 .0341
S1     1/3   2/3 .2475       .0429
S2     1/3   2/3 .4625       .0445
S3     1/3   2/3 .0301       .0532
OS1a  .444  .744  .278   1/3 .0920
OS1b  .400  .619  .208   1/3 .1173
OS1c   .40   .64  .296   1/3 .1387
OS1d  .432  .762  .214   1/3 .1895
OS2a   1/3   2/3 .5231       .1252
OS2b  .211  .608  .442       .0875
OS3a  .206  .587  .073   1/3 .1621
OS3b  .215  .608  .042   2/3 .1251
OS3c  .265  .635  .970   1/3 .1596
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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