American Mineralogist Crystal Structure Database

44 matching records for this search.

Strontioginorite
Download hom/strontioginorite.pdf
Konnert J A, Clark J R, Christ C L
Download am/vol55/AM55_1911.pdf
American Mineralogist 55 (1970) 1911-1931
Crystal structure of strontioginorite, (Sr,Ca)2B14O20(OH)6.5H2O
_database_code_amcsd 0000214
12.817 14.448 12.783 90 101.42 90 P2_1/a
atom     x      y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Sr   .6178  .1711  .7364      .00265 .00120 .00201 .00008 .00122 .00013
Ca   .1264  .2187  .2463       .0015  .0007  .0013 -.0002  .0008  .0000
B1   .3903  .2010 -.1236   .7
B2   .4334  .3031  .0504  1.0
B3   .2622  .1961  .0125   .8
B4   .5752  .2551 -.0426   .7
B5   .3410  .2573  .1920   .8
B6   .3046  .0571 -.0796  1.1
B7   .3902  .3189  .3781   .7
B8   .4223  .2021  .5384   .9
B9   .2549  .3110  .5049   .8
B10  .5704  .2546  .4567   .8
B11  .3364  .2530  .6868   .5
B12  .2922  .4571  .4152   .8
B13  .4099  .0668  .4092   .9
B14  .5247  .0623  .2736   .9
O1   .3667  .2306 -.0165   .6
O2   .4324  .2890  .1635  1.0
O3   .2627  .2156  .1239  1.0
O4   .2574  .0967 -.0046  1.2
O5   .3645  .1038 -.1369  1.1
O6   .5032  .2121 -.1213  1.0
O7   .5443  .2942  .0439  1.2
OH8  .2923 -.0375 -.1003  2.1
OH9  .3876  .3922  .0146  1.7
O10  .1774  .2449 -.0557  1.2
O11  .3221  .2682  .2933   .9
O12  .3628  .2839  .4816   .5
O13  .4122  .2040  .6507   .9
O14  .2589  .3007  .6183   .9
O15  .2349  .4071  .4757   .9
O16  .3680  .4175  .3694  1.0
O17  .5030  .3049  .3809   .8
O18  .5358  .2136  .5399   .9
OH19 .2707  .5488  .3972  1.9
O20  .3810  .1160  .4898  1.0
OH21 .3730 -.0219  .3899  1.5
O22  .4742  .1041  .3465  1.3
OH23 .5046 -.0264  .2415  1.8
OH24 .5952  .1170  .2329  1.5
O25  .1729  .2518  .4419   .9
O26  .3285  .2568  .7919  1.0
Wat1 .1096  .1489  .7207  2.3
Wat2 .1537  .0614  .2715  2.6
Wat3 .2367  .4502  .8493  2.1
Wat4 .0167  .0384  .8661  2.8
Wat5 .0509 -.0246  .4008  2.8
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Picropharmacolite
Download hom/picropharmacolite.pdf
Catti M, Ferraris G, Ivaldi G
Download am/vol66/AM66_385.pdf
American Mineralogist 66 (1981) 385-391
The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O
_database_code_amcsd 0000825
13.547 13.500 6.710 99.85 96.41 91.60 P-1
atom      x     y     z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
As1   .4780 .1321 .2007      .002765 .000850 .003481 -.000700 -.000566 -.001147
As2   .3966 .4164 .0624      .002074 .001133 .005801  .000420 -.000850 -.000573
As3   .7177 .2856 .5546      .001936 .000991 .004061 -.000280  .000283 -.001433
As4   .8093 .0155 .7877      .003180 .001416 .005221 -.000140 -.000566 -.001433
Ca1   .6347 .3305 .0702      .004010 .000425 .005221 -.000420 -.001133 -.001147
Ca2   .4987 .3725 .5677      .004010 .000567 .004641 -.000560  .000283 -.000573
Ca3   .5733 .0881 .7256      .002489 .001416 .007541 -.000700 -.000566 -.001433
Ca4   .6965 .0195 .2559      .003318 .000850 .006381 -.000700  .001699 -.000287
Mg    .8739 .1952 .2149      .002489 .001133 .004061  .000420 -.001416  .000287
O1     .427  .229  .336  1.3
O2     .394  .050  .060  1.7
O3     .559  .171  .065  2.1
O4     .540  .066  .360  1.8
OH5    .310  .321  .091  2.3
O6     .334  .499 -.033  1.8
O7     .463  .457  .285  1.6
O8     .472  .358 -.096  1.2
O9     .637  .253  .713  0.6
O10    .658  .367  .430  2.1
O11    .822  .338  .708  1.7
O12    .752  .192  .381  0.6
O13    .919  .045  .727  2.3
O14    .784  .087  .011  1.8
OH15   .813 -.110  .822  2.4
O16    .713  .021  .608  1.3
Wat1   .818  .325  .087  1.4
Wat2   .319  .412  .573  1.7
Wat3   .400  .152  .686  1.5
Wat4   .814 -.115  .239  2.9
Wat5   .986  .189  .033  3.8
Wat6   .960  .299  .437  2.4
Wat7   .932  .082  .348  3.1
Wat8   .835  .745  .493  2.6
Wat9   .887  .656  .019  2.9
Wat10  .888  .517  .678  2.5
Wat11  .908  .502  .267  2.4
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Maricopaite
Download hom/maricopaite.pdf
Rouse R C, Peacor D R
Download am/vol79/AM79_175.pdf
American Mineralogist 79 (1994) 175-184
Maricopaite, an unusual lead calcium zeolite with an interrupted mordenite-like
framework and intrachannel Pb4 tetrahedral clusters
_database_code_amcsd 0001636
19.434 19.702 7.538 90 90 90 Cm2m
atom      x     y     z  occ Biso
Pb1   .0975 .1044    .5 .830 2.25
Pb2   .0977 .8988     0 .245 1.83
Pb3       0 .9662 .2377 .623 2.29
Pb4       0 .0359 .2516 .175  3.4
Si1   .1790 .2907 .2956 .758 1.17
Al1   .1790 .2907 .2956 .242 1.17
Si2   .3211 .2169 .2043 .758 1.38
Al2   .3211 .2169 .2043 .242 1.38
Si3   .2546 .9283 .2076 .758 1.18
Al3   .2546 .9283 .2076 .242 1.18
Si4   .1395 .9238    .5 .758  1.0
Al4   .1395 .9238    .5 .242  1.0
Si5   .1342 .0843     0 .758  1.1
Al5   .1342 .0843     0 .242  1.1
Si6   .2554 .0779 .2885 .758 1.26
Al6   .2554 .0779 .2885 .242 1.26
Si7   .0794 .2311     0 .758  1.6
Al7   .0794 .2311     0 .242  1.6
Si8   .0817 .7763    .5 .758  1.1
Al8   .0817 .7763    .5 .242  1.1
O1    .1861 .9200 .3250       2.9
O2    .0810 .1441     0       2.3
O3    .0932 .9916    .5       3.8
O4    .0862 .8586    .5       1.4
O5    .3443 .2307     0       2.2
O6    .1820 .0864 .1811       1.7
O7    .3134 .1342 .2417       2.3
O8    .1607 .2769    .5       3.5
O9    .0863 .0162     0       2.4
O10   .1865 .3708 .2641       2.0
O11   .2500 .2536 .2506       3.6
O12   .1164 .2604 .1761       3.0
O13   .3832 .2424 .3218       3.3
O14   .2897 .0030 .2460       2.5
O15   .2278 .9219     0       2.5
O16   .2340 .0838    .5       2.0
O17       0 .2530     0       2.5
O18       0 .7557    .5       2.6
Wat19     0 .0828 .3098 .925  2.2
Wat20     0  .231    .5  .95  2.6
Wat21  .085  .561     0   .6  2.6
Wat22     0  .501  .099   .5  2.6
Wat23  .061  .594    .5 .275  2.6
Wat24  .077  .456  .241 .175  2.6
Wat25  .074  .457  .385   .2  2.6
Wat26  .079  .871     0 .575  2.6
Wat27  .070  .151    .5 .175  2.6
Wat28     0  .933  .215 .475  2.6
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
American Mineralogist 82 (1997) 729-739
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction
Sample: at T = 441 K
_database_code_amcsd 0001921
13.7200 17.6808 17.4461 90 90 90 Amma
atom      x     y     z occ Uiso
Si1   .1383 .3289 .1327 .76 .036
Al1   .1383 .3289 .1327 .24 .036
Si1p  .1372 .2897 .3782 .76 .036
Al1p  .1372 .2897 .3782 .24 .036
Si3   .0493 .4084 .2760 .76 .036
Al3   .0493 .4084 .2760 .24 .036
Si4   .1359 .1864 .2336 .76 .036
Al4   .1359 .1864 .2336 .24 .036
Si5       0 .2935     0 .76 .036
Al5       0 .2935     0 .24 .036
Na1     .25  .315  .082 .06 .078
Ca1     .25  .315  .082 .11 .078
Na2    .205     0  .251 .04 .078
Ca2    .205     0  .251 .07 .078
Na4     .25    .5 .1119 .11 .078
Ca4     .25    .5 .1119 .19 .078
Na5     .25    .5  .422 .10 .078
Ca5     .25    .5  .422 .17 .078
O1    .0673 .3468 .0577     .052
O1p   .0666 .2668 .4520     .052
O3    .1212 .2417 .1601     .052
O3p   .1232 .2143 .3225     .052
O4    .1015 .3888 .1955     .052
O4p   .1250 .3740 .3375     .052
O7      .25 .3635 .1153     .052
O7p     .25 .2783 .4051     .052
O8    .0652 .1162 .2104     .052
O9    .0672    .5 .2979     .052
O10     .25 .1579 .2265     .052
Wat1   .142     0  .389 .49 .090
Wat2  .0443     0 .5851     .090
Wat3   .107     0 -.052 .58 .090
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Woodruffite
Download hom/woodruffite.pdf
Post J E, Heaney P J, Cahill C L, Finger L W
Download am/vol88/AM88_1697.pdf
American Mineralogist 88 (2003) 1697-1702
Woodruffite: A new Mn oxide structure with 3x4 tunnels
Sample: at T = 100 K
_database_code_amcsd 0003182
24.765 2.8473 9.559 90 93.77 90 C2/m
atom      x      y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1   .1998      0  .0142      .006   .001   .000   .012      0   .002      0
Mn2   .0920     .5  .0059      .003   .005   .000   .004      0  -.001      0
Mn3   .0094      0  .2356 .940 .004   .004   .000   .008      0   .002      0
Mn4       0     .5     .5      .012   .016   .007   .014      0   .004      0
Zn1   .3026 -.6439  .4823 .330 .066   .017   .171   .017   .004   .012   .006
Zn2       0      0      0 .085 .00
O1    .0645      0  .1117      .004
O2    .2727      0  .0993      .005   .005   .000   .013      0   .003      0
O3    .1766     .5  .1236      .009   .010   .000   .020      0   .008      0
O4    .0288     .5 -.1502      .008   .006   .001   .018      0   .003      0
O5    .0454     .5  .3497      .010   .016   .007   .009      0  -.003      0
O6    .1300      0 -.0820      .004
O7   -.0365      0  .3990      .013   .019   .014   .009      0   .001      0
Wat1  .2388      0  .6170  .24 .086
Wat2  .3454      0  .6155 .840 .048
Wat3  .2619      0  .3867  .64 .075
Wat4  .3622 -.6850  .3499  .48 .063
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Mordenite
Download hom/mordenite.pdf
Simoncic P, Armbruster T
Download am/vol89/AM89_421.pdf
American Mineralogist 89 (2004) 421-431
Peculiarity and defect structure of the natural and synthetic zeolite mordenite:
A single-crystal X-ray study
Sample: natural
_database_code_amcsd 0003443
18.096 20.473 7.515 90 90 90 Cmc2_1
atom               x       y      z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K(12MRc)           0    .188   .782  .24   6.7
Ca(8MRc)           0     1/2    1/2 .466  4.89   .056   .065   .065      0      0  -.037
Na1a(12MRc)        0  -.0221   .267  .24   3.4
Na1b(12MRc)        0   -.021   .166  .10   2.4
Na2a(12MRc)        0    .152   .691  .24   7.9
Na2b(12MRc)        0    .130   .536  .11   6.5
SiT1          .30126  .07249  .0419 .814  1.18  .0192  .0154  .0103  .0018  .0018  .0008
SiT1'        -.30126 -.07249 -.0419 .814  1.18  .0192  .0154  .0103  .0018  .0018  .0008
SiT2          .30343  .30905  .0457 .814  1.32  .0208  .0172  .0121  .0037  .0012 -.0013
SiT2'        -.30343 -.30905 -.0457 .814  1.32  .0208  .0172  .0121  .0037  .0012 -.0013
SiT3          .08719  .38323    .25 .814  1.07  .0117  .0158  .0132 -.0017      0      0
SiT4          .08636  .22720    .25 .814  1.14  .0119  .0162  .0153  .0013      0      0
AlT1          .30126  .07249  .0419 .159  1.18  .0192  .0154  .0103  .0018  .0018  .0008
AlT1'        -.30126 -.07249 -.0419 .159  1.18  .0192  .0154  .0103  .0018  .0018  .0008
AlT2          .30343  .30905  .0457 .159  1.32  .0208  .0172  .0121  .0037  .0012 -.0013
AlT2'        -.30343 -.30905 -.0457 .159  1.32  .0208  .0172  .0121  .0037  .0012 -.0013
AlT3          .08719  .38323    .25 .159  1.07  .0117  .0158  .0132 -.0017      0      0
AlT4          .08636  .22720    .25 .159  1.14  .0119  .0162  .0153  .0013      0      0
SiT1B         .30126  .07249 -.0419 .023  2.37
SiT1B'       -.30126 -.07249  .0419 .023  2.37
SiT2B        -.30343 -.30905  .0457 .023  2.37
SiT2B'        .30343  .30905 -.0457 .023  2.37
SiT3B         .08719  .38323    3/4 .023  2.37
SiT4B         .08636  .22720    3/4 .023  2.37
AlT1B         .30126  .07249 -.0419 .004  2.37
AlT1B'       -.30126 -.07249  .0419 .004  2.37
AlT2B        -.30343 -.30905  .0457 .004  2.37
AlT2B'        .30343  .30905 -.0457 .004  2.37
AlT3B         .08719  .38323    3/4 .004  2.37
AlT4B         .08636  .22720    3/4 .004  2.37
O1             .1239   .4161  .4290 .973  2.83   .030   .055   .023  -.007  -.008  -.006
O1'           -.1239  -.4161 -.4290 .973  2.83   .030   .055   .023  -.007  -.008  -.006
O2             .1228   .1941  .4268 .973  2.91   .032   .051   .028   .000  -.009   .010
O2'           -.1228  -.1941 -.4268 .973  2.91   .032   .051   .028   .000  -.009   .010
O3             .2372   .1227  .9858 .973  3.54   .052   .035   .047   .021  -.006   .005
O3'           -.2372  -.1227 -.9858 .973  3.54   .052   .035   .047   .021  -.006   .005
O4             .0976   .3048   .232 .973   2.7   .036   .019   .048  -.002   .011   .001
O5             .1698   .1949    3/4 .973  3.33   .052   .057   .016   .017  -.020   .008
O6             .1777   .4203    3/4 .973  2.65   .045   .042   .013  -.008      0      0
O7             .2686       0      0 .973  2.42   .033   .021   .038      0      0  -.005
O8a            .2401   .2597   .529  .25   1.7
O8b           -.2401  -.2597  -.529  .25   1.7
O8b             .245    .251   .475  .25   1.7
O8d            -.245   -.251  -.475  .25   1.7
O9                 0   .4058    .25 .973  2.13   .015   .030   .036      0      0   -.01
O10                0   .2054    .25 .973  2.50   .019   .029   .047      0      0      0
O1B            .1239   .4161 -.4290 .027  2.37
O1B'          -.1239  -.4161  .4290 .027  2.37
O2B            .1228   .1941 -.4268 .027  2.37
O2B'          -.1228  -.1941  .4268 .027  2.37
O3B            .2372   .1227 -.9858 .027  2.37
O3B'          -.2372  -.1227  .9858 .027  2.37
O4B            .0976   .3048  -.232 .027  2.37
O5B            .1698   .1949    .25 .027  2.37
O6B            .1777   .4203    .25 .027  2.37
O7B            .2686       0    1/2 .027  2.37
O9B                0   .4058    3/4 .027  2.37
O10B               0   .2054    3/4 .027  2.37
Wat1(8MRb)         0   .4315   .751        6.9   .050   .080   .133      0      0   -.05
Wat2(12MRc)     .369    .492    3/4  .08   4.9
Wat3(12MRc)    .3734    .529   .715  .53   6.9
Wat4(12MRc)        0    .071   .064  .80 10.26
Wat5(12MRc)     .091    .060  -.168  .23  9.18
Wat6(8MRb)      .033    .302   .694  .52  18.2
Wat7(12MRc)     .042    .065   .465   .5  11.1
Wat8(12MRc)        0    .093   -.08  .42  11.3
Wat9(12MRc)    -.105    .021  -.064  .30  11.4
Wat10(12MRc)    .403    .453    .82  .32  19.1
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Mordenite
Download hom/mordenite.pdf
Simoncic P, Armbruster T
Download am/vol89/AM89_421.pdf
American Mineralogist 89 (2004) 421-431
Peculiarity and defect structure of the natural and synthetic zeolite mordenite:
A single-crystal X-ray study
Sample: synthetic
_database_code_amcsd 0003444
18.131 20.507 7.5221 90 90 90 Cmc2_1
atom               x       y       z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1(8MRc)      .0118  -.5073   .5104 .290   2.3
Na2(12MRc)         0    .008   -.229  .09   3.3
Na3(12MRc)         0    .201    .774  .26  9.87
Na4a(12MRc)        0    .072    .495  .21  9.87
Na4b(12MRc)        0    .080    .019  .23  9.87
SiT1          .30243  .07270  .04241 .847 1.106  .0187  .0126  .0107  .0017  .0017  .0013
AlT1          .30243  .07270  .04241 .121 1.106  .0187  .0126  .0107  .0017  .0017  .0013
SiT1'        -.30243 -.07270 -.04241 .847 1.106  .0187  .0126  .0107  .0017  .0017  .0013
AlT1'        -.30243 -.07270 -.04241 .121 1.106  .0187  .0126  .0107  .0017  .0017  .0013
SiT2          .30335  .30941  .04531 .847 1.158  .0174  .0149  .0117  .0033  .0007 -.0011
AlT2          .30335  .30941  .04531 .121 1.158  .0174  .0149  .0117  .0033  .0007 -.0011
SiT2'        -.30335 -.30941 -.04531 .847 1.158  .0174  .0149  .0117  .0033  .0007 -.0011
AlT2'        -.30335 -.30941 -.04531 .121 1.158  .0174  .0149  .0117  .0033  .0007 -.0011
SiT3          .08689  .38261     .25 .847  .955  .0108  .0132  .0123 -.0016      0      0
AlT3          .08689  .38261     .25 .121  .955  .0108  .0132  .0123 -.0016      0      0
SiT4          .08638  .22709     .25 .847  .990  .0102  .0130  .0145  .0012      0      0
AlT4          .08638  .22709     .25 .121  .990  .0102  .0130  .0145  .0012      0      0
SiT1B         .30243  .07270 -.04241 .028  2.37
AlT1B         .30243  .07270 -.04241 .004  2.37
SiT1B'       -.30243 -.07270  .04241 .028  2.37
AlT1B'       -.30243 -.07270  .04241 .004  2.37
SiT2B        -.30335 -.30941  .04531 .028  2.37
AlT2B        -.30335 -.30941  .04531 .004  2.37
SiT2B'        .30335  .30941 -.04531 .028  2.37
AlT2B'        .30335  .30941 -.04531 .004  2.37
SiT3B         .08689  .38261     3/4 .028  2.37
AlT3B         .08689  .38261     3/4 .004  2.37
SiT4B         .08638  .22709     3/4 .028  2.37
AlT4B         .08638  .22709     3/4 .004  2.37
O1            .12280  .41515   .4284 .968  2.82  .0305  .0523  .0242 -.0086 -.0094 -.0072
O1'          -.12280 -.41515  -.4284 .968  2.82  .0305  .0523  .0242 -.0086 -.0094 -.0072
O2            .12248  .19422   .4266 .968  2.54  .0282  .0432  .0252 -.0023 -.0093  .0087
O2'          -.12248 -.19422  -.4266 .968  2.54  .0282  .0432  .0252 -.0023 -.0093  .0087
O3           -.23715 -.12207  -.9887 .968  3.44  .0502  .0332  .0472  .0229 -.0072  .0063
O3'           .23715  .12207   .9887 .968  3.44  .0502  .0332  .0472  .0229 -.0072  .0063
O4             .0983  .30462    .248 .968  3.29   .035  .0146   .076  .0030   .021   .017
O5             .1700   .1937     3/4 .968  3.17   .044   .061  .0150   .019  -.016  -.017
O6             .1750   .4205     3/4 .968  2.46   .040   .041  .0118 -.0071   .000   .000
O7             .2708       0       0 .968  2.39  .0333  .0193  .0382      0      0 -.0061
O8a            .2401   .2602    .532  .25  1.66
O8b           -.2401  -.2602   -.532  .25  1.66
O8c            .2446   .2521    .480  .25  1.66
O8d           -.2446  -.2521   -.480  .25  1.66
O9                 0   .4034     .25 .968  2.24  .0149   .033   .038      0      0   .019
O10                0   .2069     .25 .968  2.24  .0127   .031   .042      0      0   .000
O1B           .12280  .41515  -.4284 .032  2.37
O1B'         -.12280 -.41515   .4284 .032  2.37
O2B           .12248  .19422  -.4266 .032  2.37
O2B'         -.12248 -.19422   .4266 .032  2.37
O3B          -.23715 -.12207   .9887 .032  2.37
O3B'          .23715  .12207  -.9887 .032  2.37
O4B            .0983  .30462   -.248 .032  2.37
O5B            .1700   .1937     .25 .032  2.37
O6B            .1750   .4205     .25 .032  2.37
O7B            .2708       0     1/2 .032  2.37
O9B                0   .4034     3/4 .032  2.37
O10B               0   .2069     3/4 .032  2.37
Wat1(8MRb)         0   .4344    .754        6.2   .062   .097   .078      0      0  -.042
Wat2(12MRc)     .128  -.0151    .222  .31  7.90
Wat3(12MRc)      1/2    .332    .269  .40  7.90
Wat4(12MRc)     .111   -.019    .018  .22  7.90
Wat5(12MRc)     .103   -.040    .354  .27  7.90
Wat6(8MRb)       1/2    .223    .302  .32  7.90
Wat7(12MRc)      1/2    .383    .379  .22  7.90
Wat8(8MRb)      .455    .190    .195  .24  7.90
Wat9(12MRc)      1/2    .321    .128  .20  7.90
Wat10(12MRc)     1/2    .447   -.205  .18  7.90
Wat11(12MRc)     1/2    .388    .017  .46  7.90
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Lemmleinite-Ba
 
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N
Download am/vol89/AM89_1655.pdf
American Mineralogist 89 (2004) 1655-1666
Origin of diffuse superstructure reflections in labuntsovite-group minerals
Note: Predicted ordered structure
Locality: Khibiny alkaline complex, Kola peninsula, Russia
_database_code_amcsd 0003656
14.2446 13.7884 15.5 90 116.709 90 I2/m
atom        x       y      z
Ti1       .25     .25     .5
Ti2         0 .226788     .5
Ti2'       .5 .273212     .5
Si1    .20840 -.11019 .65220
Si1'   .70840  .61019 .65220
Si2    .17900  .38890 .62450
Si2'   .32100  .11110 .37550
O1    -.08239  .11602 .41232
O1'    .58239  .61602 .58768
O2     .60118  .27703 .44901
OH2'   .10118  .22297 .44901
O3    -.07959  .31889 .40100
O3'    .42041  .18111 .40100
O4     .23360  .37578 .55420
O4'    .26640  .12422 .44580
O5     .13378      .5 .61440
O5'    .36622       0 .38560
O6     .26770  .37210 .73589
O6'    .23230  .12790 .26411
O7     .24768       0 .64336
O7'    .74768      .5 .64336
O8     .77440  .68389 .62020
O8'    .27440 -.18389 .62020
Ba(C)  .08710       0 .42120
WatC   .39088      .5 .57539
Mn(D)      .5      .5     .5
K(B)   .42070       0 .60219
K'(B)  -.0793      .5 .60219
Na(A)  .41340 -.26291 .75580
Wat1   .02540  .11281 .25149
Wat2   .52682 -.14701 .74534
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Lemmleinite-Ba
 
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N
Download am/vol89/AM89_1655.pdf
American Mineralogist 89 (2004) 1655-1666
Origin of diffuse superstructure reflections in labuntsovite-group minerals
Note: Predicted ordered structure
Locality: Khibiny alkaline complex, Kola peninsula, Russia
_database_code_amcsd 0003657
14.2446 13.7884 15.5 90 116.709 90 C2/m
atom         x       y       z
Ti1        .75     .75       0
Ti1'       .25     .25      .5
Ti2          0  .27320      .5
Ti2'         0  .27320       0
Si1     .20840  .38980  .65220
Si1'    .20840  .38980  .15220
Si2     .32100  .38890  .37550
Si2'    .17900  .11110  .12450
O1     -.08239  .61598  .41230
O1'     .08239  .38402  .08770
O2      .10121  .27701  .44901
OH2'    .10121  .27701 -.05099
O3      .07962  .18111  .59901
O3'     .07962  .18111  .09901
O4      .26638  .37582  .44584
O4'     .23362  .12418  .05416
O5      .36622      .5  .38558
O5'    -.36622      .5  .11442
O6     -.23230  .62790  .23588
O6'     .23230  .37210  .26412
O7      .24773      .5  .64340
O7'     .24773      .5  .14340
O8      .22561 .183890  .37978
O8'    -.22561 .816110  .12022
Ba(C)   .08710      .5  .42120
Mn(D)        0      .5       0
Wat(C) -.10908      .5  .07544
K(B)    .42070      .5  .60220
K'(B)   .57930      .5  .89780
Na(A)   .08660  .26290  .24419
Wat1   -.02538  .61278  .24854
Wat2    .02678  .14705  .74534
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Meurigite-K
 
Kampf A R, Pluth J J, Chen Y S
Download am/vol92/AM92_1518.pdf
American Mineralogist 92 (2007) 1518-1524
The crystal structure of meurigite
Locality: Santa Rita mine, Grant County, New Mexico
_database_code_amcsd 0004452
29.018 5.1892 19.695 90 106.987 90 C2/c
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1   .4309  .548 .4743 .264  .096   .087   .150   .041   .052   .001   .009
K2   .4150  .308 .4687 .198  .061   .076   .069   .031  -.032   .005   .011
Fe1  .3257 .4157 .6374 .937 .0063  .0070  .0040  .0077  .0006  .0019 -.0001
Fe2  .3785 .3837 .7894 .938 .0065  .0070  .0043  .0082 -.0003  .0022  .0003
Fe3  .4504 .1396 .6688 .922 .0058  .0055  .0044  .0071  .0001  .0014  .0000
Fe4  .2952 .1875 .8794 .929 .0070  .0068  .0055  .0088 -.0008  .0024  .0005
P1   .3514 .9314 .5494 .927 .0051  .0051  .0037  .0064 -.0004  .0015 -.0011
P2   .3053 .9043 .7390 .866 .0040  .0045  .0009  .0069 -.0001  .0024 -.0006
P3   .4459 .8815 .8119 .934 .0058  .0059  .0038  .0076 -.0008  .0019  .0009
O1   .4041 .9978 .5846      .0141   .008   .017   .016  -.002   .001  -.003
O2   .3418 .9391 .4688      .0127   .013   .014   .011  -.002   .003  -.001
O3   .3182 .1243 .5720      .0152   .016   .013   .017   .001   .005  -.006
O4   .3398 .6584 .5710      .0156   .021   .009   .017  -.002   .006   .004
O5   .2529 .8770 .6957      .0154   .009   .014   .019   .001  -.001  -.007
O6   .3117 .9129 .8204      .0146   .021   .007   .018  -.001   .009   .000
O7   .3269 .1619 .7199      .0118   .015   .008   .012  -.001   .004   .001
O8   .3347 .6691 .7237      .0105   .012   .009   .011   .001   .004   .001
O9   .4167 .0966 .8328      .0161   .021   .011   .017   .008   .007   .004
O10  .4299 .6221 .8344      .0139   .018   .008   .015  -.005   .004   .003
O11  .4379 .8738 .7312      .0134   .017   .012   .012  -.003   .004   .001
O12  .5004 .9152 .6473      .0154   .009   .019   .017   .001   .002  -.004
OH1  .2564 .4681 .6052      .0146   .009   .012   .023   .001   .004  -.005
OH2  .3991 .3834 .6920      .0110   .011   .008   .013   .001   .002   .001
OH3  .3444 .4240 .8609      .0110   .013   .007   .014  -.002   .007   .000
OH4     .5 .3041   .75      .0127   .012   .012   .012      0   .000      0
Wat1 .2770 .4744 .9450      .0155   .015   .016   .016   .005   .004  -.001
Wat2 .4636 .4287 .6062      .0251   .037   .016   .019  -.013   .004   .003
Wat3 .4515 .9870 .4807 .903  .167   .061   .432   .014  -.092   .021  -.030
Wat4    .5     0    .5 .629  .106   .183   .120   .025   .000   .045   .020
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Direnzoite
 
Galli E, Gualtieri A F
Download am/vol93/AM93_95.pdf
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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Barrerite
Download hom/barrerite.pdf
Ori S, Mazzucato E, Vezzalini G
Download am/vol94/AM94_64.pdf
American Mineralogist 94 (2009) 64-73
Dehydration dynamics of barrerite: An in situ synchrotron XRPD study
Locality: Kuiu Island, Alaska
Note: BAR-A, T = 339 K
_database_code_amcsd 0004773
13.6336 18.2056 17.8445 90 90 90 Amma
atom       x     y     z  occ Uiso
NaC1     .25     0  .045 .135 .071
KC1      .25     0  .045 .054 .071
MgC1     .25     0  .045 .005 .071
CaC1     .25     0  .045 .034 .071
NaC1P    .25     0  .463 .296 .071
KC1P     .25     0  .463 .119 .071
MgC1P    .25     0  .463 .010 .071
CaC1P    .25     0  .463 .074 .071
NaC2    .048  .064  .004 .121 .071
KC2     .048  .064  .004 .049 .071
MgC2    .048  .064  .004 .004 .071
CaC2    .048  .064  .004 .030 .071
NaC2P   .100  .078  .431 .193 .071
KC2P    .100  .078  .431 .078 .071
MgC2P   .100  .078  .431 .007 .071
CaC2P   .100  .078  .431 .048 .071
NaC3    .193     0  .289 .147 .071
KC3     .193     0  .289 .058 .071
MgC3    .193     0  .289 .005 .071
CaC3    .193     0  .289 .036 .071
SiT1   .1354 .3066 .1264 .769 .046
AlT1   .1354 .3066 .1264 .231 .046
SiT1P  .1340 .3092 .3748 .769 .046
AlT1P  .1340 .3092 .3748 .231 .046
SiT3   .0512 .4112 .2459 .769 .046
AlT3   .0512 .4112 .2459 .231 .046
SiT4   .1400 .1845 .2490 .769 .046
AlT4   .1400 .1845 .2490 .231 .046
SiT5       0 .2388     0 .769 .046
AlT5       0 .2388     0 .231 .046
O1     .0722 .2921 .0486      .054
O1P    .0716 .3181 .4537      .054
O3      .122 .2308 .1719      .054
O3P     .126 .2363 .3229      .054
O4      .102 .3825 .1686      .054
O4P     .103 .3753 .3195      .054
O7       .25  .310  .097      .054
O7P      .25 .3226  .396      .054
O8     .0657 .1138  .246      .054
O9     .0525    .5  .240      .054
O10      .25 .1495  .254      .054
Wat1P   .152  .155  .445  .40 .071
Wat2     .25  .124  .065  .73 .071
Wat2P    .25  .129  .447  .36 .071
Wat3    .164     0  .164  .39 .071
Wat3P    .25     0  .336  .40 .071
Wat4    .211     0  .056  .40 .071
Wat4P   .071     0  .401  .25 .071
Wat5    .152    .5  .061  .31 .071
Wat6    .046    .5 -.035  .58 .071
Wat6P   .402    .5  .426  .21 .071
Wat8     .25    .5  .096  .62 .071
Wat8P    .25    .5  .380  .52 .071
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Pringleite
Download hom/pringleite.pdf
Grice J D, Burns P C, Hawthorne F C
Download cm/vol32/CM32_1.pdf
The Canadian Mineralogist 32 (1994) 1-14
Determination of the megastructures of the borate polymorphs pringleite and
ruitenbergite
Note: Cell angles modified by Grice, June 2002
_database_code_amcsd 0005341
12.746 13.019 9.693 102.24 102.10 85.61 P1
atom       x     y     z Uiso
Ca1        0     0     0  .10
Ca2    .6993 .3050 .8019  .11
Ca3    .7648 .8770 .3976  .11
Ca4    .1967 .8075 .7980  .10
Ca5    .5658 .0705 .1942  .09
Ca6    .0641 .5644 .1807  .11
Ca7    .2679 .3822 .3988  .12
Ca8    .5001 .4987 .9941  .11
Ca9    .5350 .8586 .7293  .18
B1     .0048 .7343 .4952  .10
B2     .9152 .8006 .1347  .09
B3     .2860 .0339 .0667  .09
B4     .5141 .7989 .1497  .07
B5     .7864 .5297 .0606  .08
B6     .3571 .5832 .6933  .10
B7     .2613 .6437 .0342  .08
B8     .8506 .0764 .6984  .11
B9     .5026 .2331 .4974  .14
B10    .7683 .1483 .0546  .09
B11    .0154 .2947 .1535  .15
B12    .4141 .2996 .1322  .11
B13    .4174 .9043 .9719  .11
B14    .9042 .2068 .9322  .11
B15    .0802 .7379 .0132  .06
B16    .3634 .1774 .2743  .11
B17    .8665 .6733 .2718  .12
B18    .6805 .1324 .5243  .14
B19    .8234 .9799 .1643  .11
B20    .3177 .4768 .1459  .11
B21    .9207 .3997 .9744  .09
B22    .4043 .7087 .9286  .09
B23    .5859 .2403 .0278  .17
B24    .4526 .4052 .6680  .14
B25    .1905 .6433 .5156  .10
B26    .9403 .8947 .6733  .07
O1     .9724 .6688 .3661  .11
O2     .9372 .8130 .5430  .11
O3     .1082 .7206 .5661  .14
O4     .9923 .7301 .0886  .13
O5     .8964 .8968 .0993  .12
O6     .8519 .7717 .2174  .13
O7     .3668 .0842 .1601  .14
O8     .4959 .2323 .0971  .13
O9     .3066 .9416 .9764  .14
O10    .4887 .7066 .0574  .13
O11    .3512 .2744 .2190  .11
O12    .4809 .8948 .1174  .10
O13    .8061 .4405 .9710  .11
O14    .8683 .5824 .1562  .11
O15    .4121 .8049 .8712  .08
O16    .2749 .6496 .6442  .13
O17    .3803 .4882 .6107  .10
O18    .4229 .6133 .8244  .09
O19    .2984 .7109 .9629  .10
O20    .3262 .5593 .0662  .13
O21    .1623 .6618 .0656  .10
O22    .9179 .1077 .8315  .11
O23    .8677 .9791 .6182  .11
O24    .7666 .1402 .6551  .13
O25    .5994 .2087 .5797  .10
O26    .4685 .1679 .3691  .11
O27    .4411 .3190 .5408  .14
O28    .8322 .0659 .0893  .11
O29    .7986 .2107 .9744  .12
O30    .6679 .1683 .0902  .13
O31    .9918 .2011 .0608  .10
O32    .9130 .2966 .8741  .09
O33    .9728 .3884 .1240  .14
O34    .3931 .3931 .0909  .10
Oh1    .1789 .0684 .0502  .23
Oh2    .5811 .7988 .2826  .18
OH3    .4738 .9804 .9255  .15
OH4    .6818 .5692 .0550  .19
OH5    .0884 .2956 .2800  .19
OH6    .0487 .7129 .8545  .15
Oh7    .1175 .8455 .0338  .12
OH8    .2751 .1812 .3496  .13
Oh9    .7747 .6794 .3414  .16
Oh10   .7143 .1635 .4023  .16
Oh11   .6439 .0258 .4606  .15
Oh12   .7128 .9458 .1463  .12
Oh13   .8641 .0082 .3189  .16
Oh14   .3584 .5126 .3018  .19
Oh15   .2079 .4428 .1318  .18
Oh16   .9837 .4758 .9405  .14
Oh17   .5631 .2010 .8721  .16
OH18   .6200 .3492 .0507  .16
Oh19   .4171 .3774 .7902  .15
Oh20   .5613 .4350 .7344  .13
Oh21   .1492 .5356 .4515  .14
Oh22   .2247 .6680 .3911  .30
OH23   .8919 .8640 .7823  .15
Oh24   .0481 .9317 .7473  .16
Cl1    .2625 .8958 .3347  .36
Cl2    .6698 .5720 .5622  .33
Cl3    .9830 .4870 .6205  .38
Cl4    .3180 .1373 .7214  .45
OW1    .6974 .8161 .6108  .20
OW2    .1951 .3378 .5948  .34
OW3    .0640 .0569 .2731  .30
OW4    .2580 .9088 .6525  .47
OW5    .7743 .3614 .6187  .27
OW6    .6508 .7708 .9021  .26
OW7    .4626 .7240 .5410  .34
OW8    .6507 .0049 .7977  .31
OW9    .4667 .9714 .5591  .30
OW10   .5476 .5654 .2570  .24
OW11   .8207 .6516 .8498  .32
OW12   .7978 .4026 .2941  .54
OW13   .1485 .2867 .8894  .63
H1     .1756 .0984 .9947  .30
H2    -.4104 .7422 .3025  .30
H7     .1238 .8616 .1142  .30
H9    -.2226 .6534 .4010  .30
H10   -.2526 .2086 .4257  .30
H11   -.3991 .9996 .5130  .30
H12    .6946 .9133 .0691  .30
H13   -.1561 .0720 .3616  .30
H14    .3413 .5801 .3502  .30
H15    .1852 .3944 .0531  .30
H16   -.0159 .4716 .8509  .30
H17   -.4986 .2285 .8229  .30
H19    .3608 .3638 .7703  .30
H20   -.4198 .4831 .6951  .30
H21    .1261 .5147 .5121  .30
H22    .2721 .6970 .4234  .30
H24    .0740 .9660 .7111  .30
HW1    .6928 .7351 .5906  .30
HW1*  -.2591 .8167 .6590  .30
HW2    .1576 .3375 .6514  .30
HW3    .0255 .0590 .2779  .30
HW5   -.1699 .3874 .6123  .30
HW5*  -.2461 .4080 .5482  .30
HW7    .4957 .6571 .5355  .30
HW9    .4330 .9688 .5004  .30
HW10   .5923 .5645 .3039  .30
HW13  -.0277 .0459 .3289  .30
HW13*  .0938 .2854 .8609  .30
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Na6[(UO2)(MoO4)4]
 
Krivovichev S V, Burns P C
Download cm/vol39/CM39_197.pdf
The Canadian Mineralogist 39 (2001) 197-206
Crystal chemistry of uranyl molybdates. III. New structural themes
in Na6[(UO2)2O(MoO4)4], Na6[(UO2)(MoO4)4] and K6[(UO2)2O(MoO4)4]
_database_code_amcsd 0005714
7.0958 9.566 13.415 73.692 86.621 82.940 P-1
atom        x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U      .07313 .81676 .32694 .0138  .0160  .0145  .0117 -.0029  .0001 -.0047
Mo(1)  .52738 .49016 .67448 .0179  .0149  .0202  .0194  .0004  .0002 -.0081
Mo(2)  .23814 .90941 .56699 .0180  .0236  .0170  .0141  .0019 -.0027 -.0066
Mo(3) -.34364 .98742 .15007 .0186  .0169  .0231  .0146 -.0026 -.0020 -.0029
Mo(4) -.07375 .37198 .90483 .0217  .0219  .0322  .0151 -.0105  .0032 -.0109
Na(1)   .0239  .5886  .6129 .0338   .022   .031   .057  -.006   .003  -.026
Na(2)   .3959  .2488  .5616 .0270   .023   .037   .021  -.006   .004  -.009
Na(3)  -.2080  .3176  .1605 .0317   .040   .033   .022  -.002  -.007  -.006
Na(4)  -.1878  .9665 -.0725 .0386   .033   .059   .022  -.009  -.001  -.005
Na(5)  -.2730  .7915  .7202 .0403   .028   .051   .056  -.002  -.002  -.039
Na(6)  -.5726  .3404  .9682 .0395   .027   .040   .050  -.013  -.005  -.005
O(1)    .0025  .6443  .4051  .022   .028   .016   .024  -.008   .005  -.009
O(2)    .1169  .0919  .5429  .020   .025   .014   .019   .001   .002  -.006
O(3)    .2681  .8459  .4537  .023   .022   .033   .017   .001  -.003  -.013
O(4)    .1350  .9946  .2517  .023   .033   .018   .019  -.008   .001  -.002
O(5)   -.2430  .8813  .2730  .024   .017   .034   .018   .002  -.004  -.002
O(6)   -.2779  .3982  .9801  .026   .025   .034   .018  -.005   .003  -.006
O(7)    .6918  .6165  .6200  .028   .020   .022   .041  -.003   .002  -.007
O(8)   -.0887  .2449  .8294  .032   .037   .041   .025  -.010   .001  -.021
O(9)    .4437  .5125  .7943  .034   .039   .035   .029   .005   .001  -.013
O(10)   .6305  .3051  .6876  .026   .025   .023   .030  -.002   .002  -.007
O(11)   .1138  .3069  .9905  .034   .031   .043   .034  -.010  -.001  -.019
O(12)  -.0344  .5427  .8164  .044   .057   .050   .027  -.024   .015  -.011
O(13)  -.5086  .1351  .1584  .038   .049   .036   .024   .011   .003  -.005
O(14)   .3398  .5212  .5901  .030   .022   .043   .026   .002  -.003  -.013
O(15)  -.4496  .8769  .0919  .037   .054   .035   .023  -.008  -.017  -.004
O(16)   .1133  .7919  .6647  .032   .057   .019   .019  -.005   .002  -.002
O(17)  -.1589  .0626  .0699  .034   .020   .042   .027  -.007   .000   .013
O(18)   .4636  .9067  .6101  .039   .038   .052   .034   .011  -.020  -.026
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(NH4)2[(UO2)6(MoO4)7(H2O)2]
 
Krivovichev S V, Burns P C
Download cm/vol39/CM39_207.pdf
The Canadian Mineralogist 39 (2001) 207-214
Crystal chemistry of uranyl molybdates. IV. The structures of
M2[(UO2)6(MoO4)7(H2O)2] (M=Cs,NH4)
_database_code_amcsd 0005717
13.970 10.747 25.607 90 90 90 Pbcm
atom        x       y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NH4_1   -.395    -1/4    1/2  .042
NH4_2   -.152   -.778  .3031  .045
U1     .13485  .09365    1/4 .0204  .0247  .0179  .0184 -.0057      0      0
U2    -.36907 -.56850 .41631 .0147  .0155  .0114  .0171  .0004 -.0013  .0000
U3    -.13501 -.05950 .42683 .0167  .0169  .0135  .0195 -.0014  .0002  .0019
U4    -.39610 -.98456    1/4 .0174  .0229  .0143  .0149  .0010      0      0
Mo1    -.1714     1/4    1/2 .0169  .0138  .0126  .0244      0      0  .0025
Mo2   -.39167 -.91311 .40233 .0152  .0178  .0121  .0157 -.0021  .0019 -.0011
Mo3   -.33638 -.25915 .34638 .0156  .0181  .0122  .0167  .0004  .0019  .0011
Mo4    .10636  .08069 .40006 .0180  .0161  .0163  .0214 -.0020  .0018  .0028
O1     -.2701   -.002    1/4  .026
O2     -.4305  -.7729  .4328  .018
O3     -.1147  -.0092  .3617  .027
O4     -.3875  -.5088  .4796  .024
O5     -.1607  -.1095  .4913  .026
O6     -.5234   -.970    1/4  .021
O7     -.3469  -.6274  .3527  .023
O8     -.2746  -.9381  .4250  .024
O9     -.1020   .1386  .4657  .021
O10    -.4055  -.1549  .3082  .028
O11     .2310   .0522  .4075  .026
O12    -.3815  -.8961  .3348  .028
O13     .0784   .2388  .4112  .032
O14    -.2714  -.1762  .3942  .021
O15    -.2546  -.3295  .3041  .031
O16    -.4624  -.0465  .4148  .016
O17    -.4096  -.3715  .3784  .023
O18    -.2437   .1767  .5474  .030
Wat19   -.030   -.002    1/4  .042
O20     .0339  -.0267  .4336  .019
Wat21  -.3751   -.750    1/4  .028
O22     .0805   .0531  .3344  .041
O23      .078    .241    1/4  .044
O24      .190   -.055    1/4  .038
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Uranopilite
Download hom/uranopilite.pdf
Burns P C
Download cm/vol39/CM39_1139.pdf
The Canadian Mineralogist 39 (2001) 1139-1146
A new uranyl sulfate chain in the structure of uranopilite
_database_code_amcsd 0005730
8.896 14.029 14.339 96.610 98.472 99.802 P-1
atom        x       y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U(1)    .4048  .29632 .17773 .0208  .0147  .0216  .0292  .0078  .0060  .0067
U(2)    .0749  .08489 .23090 .0212  .0149  .0231  .0276  .0065  .0039  .0069
U(3)    .4729  .02304 .31677 .0208  .0143  .0227  .0271  .0055  .0053  .0057
U(4)    .4121  .56611 .17472 .0216  .0163  .0201  .0294  .0047  .0047  .0050
U(5)    .0512  .40617 .22362 .0212  .0142  .0228  .0280  .0052  .0053  .0049
U(6)    .0993 -.15307 .32936 .0224  .0180  .0225  .0272  .0033  .0043  .0063
S(1)    .7523   .2046  .2428  .024   .011   .030   .034   .006   .001   .011
O(1)     .450    .331   .310  .024
O(2)     .365    .263   .053  .024
O(3)     .119    .150   .353  .035
O(4)     .029    .025   .109  .027
O(5)     .456    .084   .433  .051
O(6)     .509   -.037   .207  .035
O(7)     .474    .578   .301  .031
O(8)     .357    .561   .048  .027
O(9)    -.059    .386   .112  .034
O(10)    .150    .432   .346  .032
O(11)    .115   -.105   .450  .036
O(12)    .068   -.218   .212  .052
O(13)    .662    .171   .318  .022
O(14)    .641    .234   .168  .022
O(15)    .273    .421   .169  .024
O(16)    .219   -.023   .285  .031
O(17)    .875    .294   .286  .042
O(18)    .820    .126   .203  .031
OH(19)   .121    .242   .181  .029
OH(20)   .577    .446   .154  .021
OH(21)  -.085   -.052   .275  .025
OH(22)   .349    .131   .208  .025
OH(23)   .378   -.138   .354  .024
OH(24)   .154    .571   .209  .024
Wat(25)  .675    .658   .162  .034
Wat(26)  .415    .738   .199  .027
Wat(27) -.153   -.253   .342  .037
Wat(28)  .716   -.019   .390  .027
Wat(29) -.147    .497   .273  .032
Wat(30)  .153   -.313   .380  .051
Wat(31) -.300   -.153   .127  .036
Wat(32)  .340    .012   .024  .067
Wat(33) -.001   -.194   .014  .055
Wat(34)  .889    .598   .064  .068
Wat(35)  .310    .802   .029  .052
Wat(36)  .386   -.324   .507   .12
Wat(37) -.293   -.284   .488   .11
Wat(38)  .098    .443   .543   .11
Download AMC data (View Text File)
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Strontioginorite
Download hom/strontioginorite.pdf
Grice J D
Download cm/vol43/CM43_1019.pdf
The Canadian Mineralogist 43 (2005) 1019-1026
Strontioginorite: crystal-structure analysis and hydrogen bonding
Sample: Penobsquis, Kings County, New Brunswick, Canada
_database_code_amcsd 0006023
12.8171 14.4576 12.8008 90 101.327 90 P2_1/a
atom      x       y       z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
Sr   .61773  .17104  .73631 .01266 .01255 .01385 .01270 .00081 .00518  .00090
Ca   .12691  .21922  .24657 .01271  .0116  .0145   .012 .00047 .00323 -.00020
B1    .3906   .2019  -.1234  .0116  .0103  .0156  .0097 -.0007  .0034  -.0020
B2    .4329   .3028   .0508  .0122  .0108  .0158  .0106 -.0015  .0033  -.0014
B3    .2632   .1964   .0125   .012  .0099  .0156  .0102 -.0011  .0034  -.0016
B4    .5752   .2547  -.0426  .0134  .0113  .0177  .0116 -.0002  .0028  -.0001
B5    .3425   .2579   .1940  .0128  .0117  .0161  .0110  .0007  .0030  -.0004
B6    .3041   .0563  -.0793  .0176  .0180  .0169  .0196 -.0018  .0080  -.0030
B7    .3909   .3198   .3790  .0110  .0103  .0136  .0092  .0005  .0027   .0003
B8    .4231   .2027   .5392  .0112  .0108  .0127  .0107  .0000  .0035  -.0002
B9    .2553   .3107   .5049  .0108  .0091  .0134  .0106  .0004  .0032  -.0002
B10   .5702   .2545   .4567  .0113  .0100  .0128  .0114 -.0002  .0024  -.0013
B11   .3357   .2527   .6870  .0116  .0100  .0142  .0108 -.0013  .0027  -.0006
B12   .2918   .4570   .4154  .0154  .0162  .0146  .0168  .0013  .0063   .0019
B13   .4098   .0662   .4099  .0143  .0162  .0130  .0148  .0006  .0054  -.0007
B14   .5245   .0623   .2736  .0159  .0171  .0148  .0172  .0004  .0068  -.0011
O1   .36670  .23073 -.01619  .0112  .0094  .0149  .0096 -.0016  .0031  -.0021
O2   .43256  .28843  .16350  .0165  .0130  .0273  .0098 -.0054  .0037  -.0028
O3   .26259  .21563  .12386  .0150  .0128  .0258  .0102 -.0040  .0044  -.0036
O4   .25822  .09641 -.00390  .0189  .0224  .0153  .0228 -.0039  .0134  -.0040
O5   .36394  .10376 -.13751  .0170  .0211  .0150  .0176 -.0033  .0106  -.0038
O6   .50382  .21244 -.12115  .0149  .0096  .0231  .0125 -.0018  .0034  -.0036
O7   .54432  .29426  .04367  .0170  .0105  .0266  .0150 -.0032  .0050  -.0070
Oh8   .2939 -.03712  -.1001  .0324  .0475  .0165  .0433 -.0104  .0331  -.0097
Oh9  .38786  .39242  .01462  .0226  .0253  .0149  .0249  .0014 -.0014  -.0012
O10  .17728  .24475 -.05638  .0171  .0098  .0282  .0138  .0014  .0036   .0043
O11  .32221  .26825  .29316  .0140  .0111  .0217  .0097 -.0021  .0030  -.0025
O12  .36268  .28403  .48183  .0102  .0085  .0131  .0096  .0010  .0032   .0011
O13  .41210  .20398  .65046  .0129  .0138  .0155  .0104  .0024  .0050   .0013
O14  .25872  .30099  .61876  .0136  .0118  .0201  .0096  .0029  .0034   .0012
O15  .23477  .40711  .47531  .0144  .0141  .0130  .0179  .0022  .0074   .0017
O16  .36793  .41761  .36912  .0157  .0170  .0138  .0182  .0033  .0084   .0033
O17  .50387  .30540  .38105  .0124  .0090  .0165  .0120  .0007  .0030   .0019
O18  .53563  .21339  .53912  .0127  .0098  .0165  .0124  .0010  .0038   .0024
Oh19  .2709   .5492   .3968  .0285  .0353  .0153  .0426  .0088  .0265   .0092
O20  .38137  .11539  .49021  .0149  .0161  .0139  .0165 -.0021  .0074  -.0028
Oh21 .37338 -.02187  .38927  .0218  .0314  .0154  .0231 -.0072  .0165  -.0053
O22  .47503  .10394  .34641  .0192  .0254  .0137  .0226 -.0034  .0152  -.0036
Oh23  .5035 -.02604   .2416  .0270  .0324  .0156  .0407 -.0065  .0260  -.0095
Oh24 .59516  .11733  .23334  .0220  .0278  .0168  .0264 -.0056  .0179  -.0045
O25  .17299  .25171  .44172  .0130  .0093  .0169  .0133 -.0014  .0035  -.0022
O26  .32821  .25721  .79196  .0149  .0141  .0218  .0095  .0035  .0037   .0008
Ow27  .1091   .1503   .7210  .0305  .0364  .0248  .0320  .0029  .0110  -.0023
Ow28  .1546   .0621   .2712  .0355  .0446  .0242  .0431  .0096  .0218   .0065
Ow29  .2366  .45021  .84915  .0266  .0282  .0267  .0231  .0037  .0009  -.0003
Ow30  .0184   .0384   .8665  .0352  .0398  .0318  .0341  .0028  .0075   .0007
Ow31  .0519  -.0244   .4009  .0363  .0318  .0352  .0432  .0090  .0107   .0071
H8     .256   -.059   -.071    .05
H9     .415    .432    .056    .05
H19    .230    .565    .430    .05
H21    .338   -.038    .432    .05
H23    .551   -.045    .208    .05
H24    .619    .090    .198    .05
H27A   .088    .148    .685    .05
H27B   .123    .136    .774    .05
H28A   .135    .037    .319    .05
H28B   .208    .024    .262    .05
H29A   .284    .422    .897    .05
H29B   .218    .494    .883    .05
H30A  -.030    .012    .815    .05
H30B  -.025    .065    .908    .05
H31A   .022   -.079    .381    .05
H31B  -.006    .015    .392    .05
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Allochalcoselite
 
Krivovichev S V, Filatov S K, Burns P C, Vergasova L P
Download cm/vol44/CM44_507.pdf
The Canadian Mineralogist 44 (2006) 507-514
The crystal structure of allochalcoselite, Cu+Cu2+5PbO2(SeO3)2Cl5,
a mineral with well-defined Cu+ and Cu2+ positions
Locality: fumaroles of the Great Tolbachik fissure eruption, Kamchatka Peninsula, Russia
_database_code_amcsd 0006091
18.468 6.1475 15.314 90 119.284 90 C2/m
atom      x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .98610 .2462 .74348 .0136  .0094  .0166  .0155 -.0019  .0067 -.0042
Cu2  .93169     0  .5343 .0196  .0094  .0437  .0070      0  .0050      0
Cu3  .93998    .5  .0455 .0153  .0084  .0296  .0075      0  .0035      0
Cu4  .64740     0  .8306 .0197  .0145  .0284  .0222      0  .0137      0
Cu5      .5     0     .5 .0291   .024   .032   .032      0   .015      0
Cu6       0     0      0 .0427   .064   .038   .042      0   .038      0
Pb   .79657     0 .63877 .0152  .0089  .0217  .0134      0  .0042      0
Se1  .12845     0 .70903 .0113  .0053  .0192  .0093      0  .0034      0
Se2  .85671    .5 .79940 .0118  .0071  .0189  .0100      0  .0047      0
O1    .8829 .7134  .7511  .016   .014   .023   .013   .000   .008   .001
O2    .0946 .2154  .7468  .022   .016   .027   .028  -.004   .015  -.009
O3    .9401    .5  .9184  .016   .012   .031   .003      0   .003      0
O4    .9317     0  .6582  .011   .009   .015   .013      0   .008      0
O5    .0401    .5  .8211  .012   .002   .024   .005      0  -.001      0
O6    .0551     0  .5867  .026   .014   .056   .001      0  -.002      0
Cl1   .6982     0  .0082 .0222   .008   .041   .012      0   .001      0
Cl2   .5865     0  .4462 .0312   .028   .039   .024      0   .011      0
Cl3   .7886     0  .4388 .0221   .013   .036   .019      0   .008      0
Cl4   .7613     0  .8150 .0275   .017   .044   .026      0   .013      0
Cl5   .0623     0  .9198 .0314   .040   .032   .016      0   .009      0
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Niveolanite
 
Pekov I V, Zubkova N V, Chukanov N V, Agakhanov A A, Belakovskiy D I, Horvath L,
Filinchuk Y E, Gobechiya E R, Pushcharovsky D Y, Rabadanov M K
Download cm/vol46/CM46_1343.pdf
The Canadian Mineralogist 46 (2008) 1343-1354
Niveolanite, the first natural beryllium carbonate, a new mineral species from
Mont Saint-Hilaire, Quebec, Canada
Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada
_database_code_amcsd 0006196
13.1304 13.1304 5.4189 90 90 90 P4/mcc
atom      x      y     z occ  Uiso
Na   .41084 .10533    .5  .9 .0283
Ca   .41084 .10533    .5 .09 .0283
Be   .84477 .15523   .25     .0140
C     .6772  .1176    .5     .0176
O1   .72297 .13374 .7073     .0262
O2   .58599  .0851    .5     .0307
O3   .90044 .11618    .5 .08 .0134
O3H  .90044 .11618    .5 .92 .0134
H      .959   .124    .5 .92  .024
Wat   .4249  .2935    .5      .243
Download AMC data (View Text File)
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Eldragonite
 
Paar W H, Cooper M A, Moelo Y, Stanley C J, Putz H, Topa D, Roberts A C,
Stirling J, Raith J G, Rowe R
 
The Canadian Mineralogist 50 (2012) 281-294
Eldragonite, Cu6BiSe4(Se2), a new mineral species from the El Dragon mine,
Potosi, Bolivia, and its crystal structure
Locality: El Dragon mine, Potosi, Bolivia
_database_code_amcsd 0019204
4.0341 27.056 9.5559 90 90 90 Pmcn
atom   x       y      z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .25  .02265 .07475  .0196  .0221  .0141  .0228      0      0  .0003
Cu2  .25  .11574 .02738  .0213  .0268  .0180  .0190      0      0 -.0029
Cu3  .25  .78781 .19084  .0280  .0154  .0214  .0472      0      0 -.0097
Cu4  .25  .55445 .78117  .0218  .0269  .0165  .0220      0      0  .0023
Cu5  .25  .50190 .07705  .0346  .0130  .0559  .0347      0      0 -.0206
Cu6  .25  .26005 .14636  .0191  .0175  .0175  .0222      0      0  .0010
Bi   .25 .614316 .10659 .01553 .01489 .01438 .01733      0      0 .00021
Se1  .25  .39728 .13545 .01269  .0136  .0120  .0124      0      0  .0003
Se2  .25  .56504 .52343 .01333  .0111  .0118  .0171      0      0 -.0007
Se3  .25  .17350 .21325 .01256  .0138  .0114  .0124      0      0  .0003
Se4  .25  .03593 .33309 .01354  .0161  .0123  .0122      0      0  .0010
Se5  .25  .33404 .31352 .01238  .0137  .0112  .0123      0      0  .0003
Se6  .25  .76739 .49037 .01386  .0130  .0130  .0156      0      0 -.0016
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Mordenite
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Passaglia E, Artioli G, Gualtieri A, Carnevali R
 
European Journal of Mineralogy 7 (1995) 429-438
Diagenetic mordenite from Ponza, Italy
Locality: Ponza, Italy
_database_code_amcsd 0006588
18.109 20.485 7.523 90 90 90 Cmcm
atom    x    y    z occ Uiso
KA   .000 .508 .077 .33 .030
NaA  .000 .508 .077 .28 .030
CaF  .000 .479 .250  .4 .023
SiT1 .190 .428 .543 .83 .049
AlT1 .190 .428 .543 .17 .049
SiT2 .199 .187 .542 .83 .030
AlT2 .199 .187 .542 .17 .030
SiT3 .079 .387 .250 .83 .026
AlT3 .079 .387 .250 .17 .026
SiT4 .090 .232 .250 .83 .050
AlT4 .090 .232 .250 .17 .050
O1   .128 .390 .428     .031
O2   .130 .192 .407     .010
O3   .258 .377 .524     .029
O4   .101 .311 .250     .038
O5   .186 .201 .750     .034
O6   .165 .421 .750     .079
O7   .223 .500 .500     .017
O8   .250 .250 .500     .045
O9   .000 .423 .250     .020
O10  .000 .235 .250     .045
Wat1 .000 .021 .250 .46 .045
Wat2 .300 .253 .032 .55 .045
Wat3 .500 .447 .000 .63 .045
Wat4 .478 .082 .250 .53 .045
Wat5 .408 .531 .250 .98 .045
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Mordenite
Download hom/mordenite.pdf
Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 25 C
_database_code_amcsd 0006995
18.120 20.494 7.531 90 90 90 Cmcm
atom    x    y    z   occ Uiso
NaA     0   .5    0  .775 .033
WatA    0   .5    0  .225 .033
KB      0 .579  .25  .035 .140
WatB    0 .579  .25  .485 .140
CaC  .444 .215  .25  .118 .150
MgC  .444 .215  .25 .0055 .150
SrC  .444 .215  .25 .0005 .150
WatD   .5 .335  .25  .716 .140
WatE .627 .481  .25  .952 .110
CaF    .5 .478  .25  .236 .043
MgF    .5 .478  .25  .011 .043
SrF    .5 .478  .25  .001 .043
WatF   .5 .478  .25  .173 .043
WatG   .5 .398 .487  .793 .096
WatH .111    0    0  .294 .015
WatJ    0 .060 .064  .610 .098
SiT1 .303 .072 .037 .8444 .011
AlT1 .303 .072 .037 .1542 .011
FeT1 .303 .072 .037 .0006 .011
SiT2 .305 .311 .046 .8444 .011
AlT2 .305 .311 .046 .1542 .011
FeT2 .305 .311 .046 .0006 .011
SiT3 .088 .388  .25 .8444 .011
AlT3 .088 .388  .25 .1542 .011
FeT3 .088 .388  .25 .0006 .011
SiT4 .085 .229  .25 .8444 .011
AlT4 .085 .229  .25 .1542 .011
FeT4 .085 .229  .25 .0006 .011
O1   .118 .414 .443       .024
O2   .121 .191 .422       .024
O3   .231 .117 .990       .024
O4   .095 .308  .25       .024
O5   .163 .193  .75       .024
O6   .179 .422  .75       .024
O7   .235   .5   .5       .024
O8    .25  .25   .5       .024
O9      0 .405  .25       .024
O10     0 .203  .25       .024
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Mordenite
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Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 200 C
_database_code_amcsd 0006996
18.074 20.446 7.531 90 90 90 Cmcm
atom     x    y    z   occ Uiso
WatA     0   .5    0   .75 .113
WatB     0 .569 .154  .449 .136
CaC'  .410 .116  .25  .023  .08
MgC'  .410 .116  .25  .001  .08
SrC'  .410 .116  .25 .0001  .08
WatC' .410 .116  .25  .096  .08
CaD'    .5 .254 .377  .031  .14
MgD'    .5 .254 .377 .0014  .14
SrD'    .5 .254 .377 .0001  .14
WatD'   .5 .254 .377  .133  .14
WatE  .600 .502  .25  .519 .116
CaF     .5 .407  .25 .3315 .130
MgF     .5 .407  .25 .0031 .130
SrF     .5 .407  .25 .0004 .130
WatF    .5 .407  .25  .141 .130
WatG    .5 .351 .419  .061 .100
WatG'   .5 .351 .419  .061 .100
WatH  .090    0    0  .178 .102
WatJ     0 .103 .003  .501 .101
SiT1  .306 .075 .034 .8444 .048
AlT1  .306 .075 .034 .1542 .048
FeT1  .306 .075 .034 .0006 .048
SiT2  .306 .308 .041 .8444 .048
AlT2  .306 .308 .041 .1542 .048
FeT2  .306 .308 .041 .0006 .048
SiT3  .092 .385  .25 .8444 .048
AlT3  .092 .385  .25 .1542 .048
FeT3  .092 .385  .25 .0006 .048
SiT4  .086 .226  .25 .8444 .048
AlT4  .086 .226  .25 .1542 .048
FeT4  .086 .226  .25 .0006 .048
O1    .122 .414 .443       .062
O2    .124 .187 .416       .062
O3    .237 .126 .986       .062
O4    .090 .308  .25       .062
O5    .158 .201  .75       .062
O6    .185 .423  .75       .062
O7    .234   .5   .5       .062
O8     .25  .25   .5       .062
O9       0 .400  .25       .062
O10      0 .203  .25       .062
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Mordenite
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Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 450 C
_database_code_amcsd 0006997
18.024 20.386 7.503 90 90 90 Cmcm
atom     x    y     z   occ Uiso
WatA     0   .5     0   .72 .107
WatB     0 .559  .127  .260 .125
WatC' .441 .125   .25  .131 .151
WatD'   .5 .251  .372  .110 .139
WatE  .586 .523   .25  .146 .166
WatG    .5 .313  .434  .150 .130
WatG'   .5 .313  .434  .150 .130
WatJ     0 .075 -.024  .314 .182
SiT1  .299 .073  .035 .8444 .050
AlT1  .299 .073  .035 .1542 .050
FeT1  .299 .073  .035 .0006 .050
SiT2  .308 .306  .038 .8444 .050
AlT2  .308 .306  .038 .1542 .050
FeT2  .308 .306  .038 .0006 .050
SiT3  .088 .387   .25 .8444 .050
AlT3  .088 .387   .25 .1542 .050
FeT3  .088 .387   .25 .0006 .050
SiT4  .087 .227   .25 .8444 .050
AlT4  .087 .227   .25 .1542 .050
FeT4  .087 .227   .25 .0006 .050
O1    .124 .414  .436       .068
O2    .118 .191  .428       .068
O3    .236 .125  .980       .068
O4    .086 .306   .25       .068
O5    .159 .191   .75       .068
O6    .177 .417   .75       .068
O7    .233   .5    .5       .068
O8     .25  .25    .5       .068
O9       0 .409   .25       .068
O10      0 .205   .25       .068
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Mordenite
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Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 830 C
_database_code_amcsd 0006998
18.029 20.308 7.493 90 90 90 Cmcm
atom     x    y    z   occ Uiso
NaA      0   .5    0  .547 .123
WatA     0   .5    0   .88 .123
WatB     0 .559 .125  .104 .090
WatC' .410 .179  .25  .107 .107
WatD'   .5 .288 .350  .133 .142
SiT1  .303 .073 .038 .8444 .058
AlT1  .303 .073 .038 .1542 .058
FeT1  .303 .073 .038 .0006 .058
SiT2  .308 .309 .039 .8444 .058
AlT2  .308 .309 .039 .1542 .058
FeT2  .308 .309 .039 .0006 .058
SiT3  .089 .387  .25 .8444 .058
AlT3  .089 .387  .25 .1542 .058
FeT3  .089 .387  .25 .0006 .058
SiT4  .084 .227  .25 .8444 .058
AlT4  .084 .227  .25 .1542 .058
FeT4  .084 .227  .25 .0006 .058
O1    .119 .413 .442       .079
O2    .120 .197 .429       .079
O3    .234 .121 .993       .079
O4    .085 .306  .25       .079
O5    .158 .197  .75       .079
O6    .167 .421  .75       .079
O7    .230   .5   .5       .079
O8     .25  .25   .5       .079
O9       0 .411  .25       .079
O10      0 .194  .25       .079
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Andersonite
Download hom/andersonite.pdf
Coda A, Della Giusta A, Tazzoli V
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=37&spage=1496
Acta Crystallographica B37 (1981) 1496-1500
The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6)
Note: anisotropic displacement factors are from ICSD
Note: B(2,2) for C2 changed to reproduce Biso and make positive definite
_database_code_amcsd 0009746
17.902 17.902 23.734 90 90 120 R-3m
atom      x       y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3)  B(2,3)
Na1   .1842  -.1842  .1622  2.9  .0030  .0030  .0013  .0015  .0002  -.0002
Na2   .1271  -.1271  .8912  3.6  .0034  .0034  .0015  .0009 -.0003   .0003
Ca    .5442  -.5442  .0566  1.9  .0019  .0019  .0008  .0008 -.0001   .0001
U    .22372 -.22372 .01171 1.76 .00163 .00163 .00086 .00064 .00002 -.00002
C1     .255   -.255   .901  4.0  .0034  .0034  .0019  .0006  .0005  -.0005
C2     .349    .421   .066  2.0  .0023  .0017  .0010  .0009  .0001  -.0006
O1    .2621  -.2621  .8471  2.3  .0035  .0035  .0002  .0018 -.0002   .0002
O2    .5061   .3134  .0708  2.6  .0034  .0025  .0011  .0017 -.0011  -.0002
O3    .2706   .3857  .0859  2.3  .0020  .0030  .0007  .0009  .0005   .0005
O4    .3664   .4594  .0193  2.6  .0026  .0027  .0011  .0011  .0008   .0016
O5    .4067   .4133  .0948  2.5  .0031  .0045  .0008  .0032  .0003   .0003
O6    .2746  -.2746  .0489  3.3  .0030  .0030  .0015  .0011 -.0008   .0008
O7    .1735  -.1735  .9757  2.8  .0029  .0029  .0013  .0017 -.0002   .0002
Wat1  .5605  -.5605  .1622  2.3  .0025  .0025  .0005  .0006 -.0001   .0001
Wat2  .4093  -.4093  .1379  2.2  .0029  .0029  .0006  .0016 -.0002   .0002
Wat3   .403       0     .5  2.8  .0031  .0024  .0012  .0012 -.0003  -.0006
Wat4  .1830   .1920  .0593  4.9  .0059  .0087  .0013  .0054 -.0002   .0002
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Na9[P2W15Nb3O62].2C2H3N.23H2O
 
Finke R G, Lyon D K, Nomiya K, Weakley T J R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=1592
Acta Crystallographica C46 (1990) 1592-1596
Structure of nonasodium alpha-triniobatopentadecawolframatodiphosphate-
acetonitrile-water(1/2/23), Na9[P2W15Nb3O62].2CH3CN.23H2O
_database_code_amcsd 0010175
13.341 15.890 21.395 87.85 77.18 71.87 P-1
atom      x       y      z occ Biso
W1   .63511  .60820 .17508 .72 1.45
Nb1  .63511  .60820 .17508 .28 1.45
W2   .59018  .60882 .33811 .72 1.56
Nb2  .59018  .60882 .33811 .28 1.56
W3   .84685  .54932 .24896 .72 1.61
Nb3  .84685  .54932 .24896 .28 1.61
W4   .47121  .45779 .17925     1.16
W5   .42456  .46031 .33962     1.22
W6   .65101  .39637 .42044     1.25
W7   .90477  .33643 .33172     1.25
W8   .95574  .33607 .15602     1.24
W9   .74901  .39407 .08262     1.17
W10  .47415  .22095 .17605     1.20
W11  .42854  .22174 .33648     1.23
W12  .65517  .15927 .41608     1.24
W13  .90925  .09897 .32718     1.22
W14  .95938  .09850 .15288     1.24
W15  .74951  .15686 .08035     1.13
Nb1  .64115 -.01548 .16825 .72  1.4
W1   .64115 -.01548 .16825 .28  1.4
Nb2  .59840 -.01493 .33047 .72  1.4
W2   .59840 -.01493 .33047 .28  1.4
Nb3  .85479 -.07505 .24081 .72  1.4
W3   .85479 -.07505 .24081 .28  1.4
P1    .6934   .4081  .2517      1.2
P2    .6971   .1500  .2479      1.0
Na1   .7002   .7780  .0547      2.5
Na2   .2954  -.1522  .2359      4.5
Na3   .2570  -.0715  .0927      3.5
Na4   .0047   .3296 -.0226      4.0
Na5   .0182   .6891  .1677      4.8
Na6   .5840   .7985  .4548      4.6
Na7   .6393   .1435  .6078      8.8
O1    .6024   .6946  .1264      1.9
O2    .5274   .6995  .3898      1.4
O3    .9449   .5989  .2475      2.4
O4    .3819   .4997  .1308      1.5
O5    .3045   .5078  .3916      2.6
O6    .6032   .4173  .5034      1.8
O7    .0221   .3238  .3550      1.3
O8    .0921   .3185  .1237      2.3
O9    .7520   .4177  .0029      1.7
O10   .3807   .2371  .1274      1.6
O11   .3091   .2346  .3904      2.0
O12   .6093   .1499  .4955      1.7
O13   .0261   .0563  .3517      2.0
O14   .0917   .0536  .1188      1.9
O15   .7565   .1435 -.0022      1.6
O16   .6086  -.0801  .1141      2.6
O17   .5347  -.0777  .3851      2.9
O18   .9609  -.1745  .2351      2.8
O19   .6902   .5062  .2518       .6
O20   .5778   .4072  .2535      1.7
O21   .7697   .3644  .1892       .6
O22   .7355   .3599  .3097       .9
O23   .6976   .0520  .2478      1.3
O24   .5785   .2067  .2543       .8
O25   .7712   .1618  .1864      1.1
O26   .7373   .1635  .3059       .9
O27   .7693   .6144  .1875      2.1
O28   .7370   .6153  .3176      1.5
O29   .5672   .6663  .2593      1.4
O30   .5668  -.0475  .2509      2.8
O31   .7471  -.0946  .3105      1.7
O32   .7823  -.0907  .1743      1.9
O33   .5179   .5612  .1829      1.9
O34   .4767   .5597  .3332      1.2
O35   .6392   .5127  .3921      2.1
O36   .8813   .4582  .3086      1.6
O37   .9124   .4617  .1835      1.7
O38   .7214   .5156  .1139      2.3
O39   .5238   .0989  .1775      1.7
O40   .4823   .1003  .3299      1.3
O41   .6438   .0549  .3889      1.8
O42   .8870  -.0048  .3030      1.0
O43   .9229  -.0041  .1792       .6
O44   .7193   .0548  .1072      1.0
O45   .3762   .4956  .2610      2.2
O46   .5202   .4117  .3948      1.1
O47   .9559   .3062  .2425      1.3
O48   .7989   .3758  .4110      1.0
O49   .8952   .3723  .0820      1.0
O50   .6025   .4095  .1163      1.2
O51   .3789   .2282  .2593       .9
O52   .5266   .2148  .3903      1.1
O53   .8042   .1135  .4078      2.3
O54   .9623   .1181  .2391      1.3
O55   .8963   .1079  .0780      1.0
O56   .6042   .2145  .1147      1.6
O57   .4533   .3450  .1890      1.4
O58   .4153   .3462  .3298      1.5
O59   .6767   .2727  .4190      1.6
O60   .8974   .2196  .3428      1.2
O61   .9559   .2187  .1409      1.7
O62   .7721   .2704  .0765      1.8
O63   .8453   .7405  .1229      3.3
O64   .9170   .2575 -.0683      4.4
O65   .8101   .6238  .0186      4.7
O66   .8471   .8114 -.0121      4.2
O67   .4427  -.1590  .2815      3.0
O68   .1717  -.1511  .1721      4.3
O69   .5824   .8504 -.0122      3.9
O70   .7581   .7549  .3828      4.4
O71   .3635  -.0137  .0128      4.4
O72   .6251   .6575  .5044        6
O73   .3134  -.3022  .2665      4.6
O74   .4160  -.1453  .1286      5.4
O75   .6166   .9198  .5086        7
O76   .1835   .6349  .1984        9
O77   .7193   .2723  .5949        6
O78   .9656   .4427 -.0942        5
O79   .1688  -.1184  .3299       10
O80   .2874   .0149  .3906       15
O81   .9524   .9080  .0420        3
O82   .2253   .4289  .0973        4
O83   .8422   .9146  .4415        2
N1    .2670   .0018  .2085       10
N2    .6645   .2937 -.0916        9
C1    .2433   .0703  .2265       10
C2    .1792   .1819  .2256       12
C3    .5868   .3289 -.0555        6
C4    .4955   .3750 -.0140        8
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C12H28N(RuCl4(C7H5N)2)
 
Duff C M, Heath G A, Willis A C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=2320
Acta Crystallographica C46 (1990) 2320-2324
Structural characterization of the RuIII benzonitrile complexes
(Bu4N)[RuCl4(C6H5CN)2] and [RuCl3(C6H5CN)3]
_database_code_amcsd 0010228
15.627 13.936 17.319 90 113.66 90 P2_1/c
atom       x       y       z  occ  Uiso
Cl11  .04464 -.03272 -.11207      .0481
Cl12 -.05185  .15241 -.05751      .0674
N1     .1283   .0562   .0655      .0686
C11    .1995   .0892   .0978       .057
C12    .2914   .1320   .1353       .054
C13    .3102   .2151   .1024       .049
C14    .3981   .2532   .1348       .071
C15    .4678   .2076   .1987       .086
C16    .4501   .1256   .2331       .087
C17    .3617   .0866   .2022       .075
Ru2       .5       0      .5       .055
C121  .38245 -.01149  .55205      .0386
C122  .59540  .07709  .62638      .0536
N2     .4521   .1297   .4525      .0537
C21    .4285   .2054   .4299       .047
C22A   .4078   .3033   .4065 .614  .050
C23A   .4322   .3743   .4664 .614  .054
C24A   .4169   .4687   .4423 .614  .091
C25A   .3772   .4922   .3583 .614  .113
C26A   .3528   .4212   .2984 .614  .100
C27A   .3681   .3268   .3225 .614  .098
C22B   .3948   .3021   .3955 .386  .068
C23B   .3449   .3549   .4300 .386  .054
C24B   .3154   .4457   .4008 .386  .091
C25B   .3359   .4837   .3371 .386  .113
C26B   .3858   .4309   .3026 .386  .100
C27B   .4153   .3401   .3318 .386  .098
N3     .8658   .1797   .6529       .068
C31    .8608   .0830   .6925       .045
C32    .8528  -.0035   .6386       .055
C33    .8340  -.0935   .6800       .065
C34    .8234  -.1800   .6258       .090
C41    .7727   .1964   .5795       .105
C42    .7616   .2913   .5346       .046
C43    .6635   .2984   .4659       .053
C44    .6539   .3803   .4063       .065
C51    .8861   .2575   .7192       .094
C52    .8107   .2752   .7514       .052
C53    .8385   .3591   .8127       .058
C54    .7722   .3721   .8561       .071
C61    .9419   .1815   .6195       .096
C62    .0386   .1537   .6808       .056
C63    .1084   .1671   .6418       .075
C64    .0930   .1102   .5670       .087
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Ru3H(CO)9(C2H3O)(C6H5)3P
 
Evans J, Stroud P M, Webster M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=2334
Acta Crystallographica C46 (1990) 2334-2337
Structure of (nonacarbonyl-1K4C,2K3C,3K2C)-u-(hydrido-2:3K2H)-u-
(methoxymethylidyne-2:3K2C)-(triphenylphosphine-3KP)-triangulo-
triruthenium(3 Ru-Ru)
_database_code_amcsd 0010234
21.793 15.945 18.648 90 99.45 90 C2/c
atom      x       y      z  Uiso
Ru1  .39670  .01027 .14614 .0450
Ru2  .32878 -.06971 .02206 .0426
Ru3  .26653  .03462 .10978 .0374
P1   .16072  .02759 .06570 .0365
C1    .4776  -.0374  .1470 .0578
O1    .5249  -.0665  .1507 .0861
C2    .4006   .0727  .2335 .0764
O2    .4022   .1070  .2875 .1277
C3    .3697  -.0876  .1928 .0617
O3    .3569  -.1441  .2238 .0906
C4    .4143   .1100  .0932 .0630
O4    .4263   .1706  .0665 .0997
C5    .4015  -.0657 -.0202 .0574
O5    .4466  -.0677 -.0441 .0870
C6    .3479  -.1847  .0576 .0683
O6    .3583  -.2508  .0760 .1210
C7    .2738  -.1005 -.0637 .0645
O7    .2435  -.1194 -.1170 .1034
C8    .2535  -.0039  .2049 .0594
O8    .2479  -.0260  .2615 .1022
C9    .2656   .1493  .1317 .0580
O9    .2659   .2193  .1431 .1089
C10   .3033   .0506  .0207 .0406
O10   .3050   .1162 -.0214 .0525
C11   .3361   .1117 -.0858 .0708
C21   .1135   .1099  .0972 .0404
C22   .0675   .1524  .0513 .0574
C23   .0295   .2096  .0799 .0712
C24   .0373   .2248  .1528 .0713
C25   .0832   .1839  .1990 .0693
C26   .1217   .1274  .1720 .0513
C31   .1386   .0305 -.0324 .0402
C32   .1580   .0975 -.0709 .0510
C33   .1424   .1006 -.1456 .0648
C34   .1075   .0390 -.1828 .0691
C35   .0877  -.0267 -.1462 .0678
C36   .1027  -.0321 -.0709 .0536
C41   .1217  -.0663  .0929 .0390
C42   .1531  -.1418  .1047 .0729
C43   .1238  -.2116  .1264 .0886
C44   .0636  -.2088  .1360 .0690
C45   .0321  -.1350  .1254 .0582
C46   .0606  -.0644  .1037 .0486
H     .2693  -.0725  .0854 .0800
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Cr2 H42 O39 P6
 
Bagieu-Bacher M, Averbuch-Pouchot M, Rzaigui M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=47&spage=1364
Acta Crystallographica C47 (1991) 1364-1366
Crystal chemistry of cyclo-hexaphosphates.XVII.Structure of chromium
cyclo-hexaphosphate henicosahydrate
_cod_database_code 1008496
_database_code_amcsd 0016389
19.052 19.052 19.052 90 90 90 P-43n
atom      x      y      z  occ
Cr1       0      0      0
Cr2       0     .5     .5
Cr3  .19291 .19291 .19291
P1   .81004 .26868 .06546
P2   .44922 .37318 .25257
O1    .2916  .3845  .1750
O2    .2116  .3185  .5084
O3    .4263  .2925  .2539
O4    .2729  .3780  .4105
O5   -.0004  .1906  .1106
O6    .6786  .1124  .0307
O7    .8976      0      0 .366
O8     .084   .028   .049 .163
O9     .054   .088  -.032 .154
O10   .3960      0      0
O11   .3976      0     .5
O12   .1045     .5      0
O13   .7268  .3666  .3830
O14   .2499  .1596  .2724
O15   .1925  .0815  .3745
O16   .1768  .4123  .0776
O17   .8342  .1108  .4521
H1     .485   .457   .129
H2     .959   .473   .132
H3     .125   .482   .132
H4     .613   .286   .410
H5     .234   .080   .144
H6     .806   .363   .271
H7     .784   .224   .346
H8     .664   .141   .457
H9     .395   .163   .108
H10    .683   .475   .110
H11    .721   .413   .081
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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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H22 N2 Ni O19 P4
 
Jouini A, Dabbabi M, Durif A
 
Journal of Solid State Chemistry 60 (1985) 6-12
Structure cristalline du tetrametaphosphate de nickelammonium
heptahydrate: Ni (N H4)2 P4 O12 (H2 O)7
_cod_database_code 1007154
_database_code_amcsd 0013557
13.841 9.621 7.482 98.05 97.25 103.01 P-1
atom     x      y      z
Ni1      0      0      0
Ni2     .5     .5     .5
P1   .0299  .2889  .8216
P2   .1457  .0823  .6985
P3   .2161  .5136 -.0248
P4   .3213  .2803  .9415
N1   .1981   .468   .476
N2   .0170   .675   .673
O1   .9713  .1814   .915
O2   .0222  .6284   .287
O3   .0932  .2128   .690
O4   .1086 -.0032   .839
O5   .1380  .0065   .508
O6   .2623  .1649   .763
O7   .2834  .2369   .108
O8   .4295  .3027   .935
O9   .2899  .4241   .897
O10  .1969  .6034   .837
O11  .2564  .5846   .164
O12  .1172  .3931   .979
O13  .3595  .3594   .461
O14  .4531  .6232   .315
O15  .4600  .6276   .707
O16  .1058  .1267   .213
O17   .248   .875    .25
O18   .416   .055   .459
O19   .341   .826   .703
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H22 N2 Ni O19 P4
 
Jouini A, Dabbabi M, Durif A
 
Journal of Solid State Chemistry 60 (1985) 6-12
Structure cristalline du tetrametaphosphate de nickel ammonium
heptahydrate: Ni(N H4)2 P4 O12 7 H2 O.
_cod_database_code 1007169
_database_code_amcsd 0013558
13.841 9.621 7.482 98.05 97.25 103.01 P-1
atom     x      y      z
Ni1      0      0      0
Ni2     .5     .5     .5
P1   .0299  .2889  .8216
P2   .1457  .0823  .6985
P3   .2161  .5136 -.0248
P4   .3213  .2803  .9415
N1   .1981   .468   .476
N2   .0170   .675   .673
O1   .9713  .1814   .915
O2   .0222  .6284   .287
O3   .0932  .2128   .690
O4   .1086 -.0032   .839
O5   .1380  .0065   .508
O6   .2623  .1649   .763
O7   .2834  .2369   .108
O8   .4295  .3027   .935
O9   .2899  .4241   .897
O10  .1969  .6034   .837
O11  .2564  .5846   .164
O12  .1172  .3931   .979
O13  .3595  .3594   .461
O14  .4531  .6232   .315
O15  .4600  .6276   .707
O16  .1058  .1267   .213
O17   .248   .875    .25
O18   .416   .055   .459
O19   .341   .826   .703
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Ag4 H20 K6 O40 P10
 
Averbuch-Pouchot M, Durif A, Schuelke U
 
Journal of Solid State Chemistry 97 (1992) 299-304
Silver-potassium cyclodecaphosphate decahydrate,
Ag4K6P10O30.10H2O: a new example of a phosphoric 10-member ring anion
_cod_database_code 1007220
_database_code_amcsd 0015902
14.267 7.305 10.319 105.38 101.03 87.51 P-1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ag1  .05641 .30269 .44820  .0310  .0261  .0361 -.0013  .0135  .0037
Ag2  .85582 .79115 .83806  .0353  .0274  .0224  .0068  .0044  .0108
K1    .9061  .3866  .0538  .0304  .0220  .0166  .0008  .0050  .0032
K2    .2388  .6756  .6427  .0434  .0263  .0251 -.0013  .0018  .0082
K3    .5207  .7270  .1867  .0285  .0380  .0367  .0017  .0053  .0110
P1   -.0937  .3093  .6727  .0192  .0127  .0141  .0000  .0033  .0046
P2   -.0459 -.0597  .2020  .0221  .0131  .0131  .0005  .0037  .0054
P3    .2144  .2049  .7364  .0247  .0156  .0170  .0007  .0082  .0031
P4    .2918  .1917  .4948  .0276  .0156  .0157  .0003  .0070  .0033
P5    .2713  .8281  .2826  .0210  .0164  .0164 -.0006  .0060  .0039
O1    .0746  .6466  .4527   .031   .025   .018  -.001   .008   .010
O2    .0370  .8796  .3120   .032   .015   .016   .006  -.001   .003
O3    .7981  .2346  .6308   .021   .029   .018  -.004   .004   .010
O4    .0798  .5412  .1958   .029   .015   .019   .001   .003  -.003
O5   -.0232  .1390  .2077   .039   .017   .024   .000   .006   .013
O6    .0623  .2102  .9291   .035   .022   .012   .002   .004   .002
O7    .1354  .0468  .7234   .023   .017   .028   .001   .011   .003
O8    .1690  .3873  .7251   .044   .016   .033   .007   .017   .005
O9    .7076  .8009  .1460   .028   .045   .024  -.003   .001   .007
O10   .7480  .9019  .4014   .044   .020   .023   .004   .021   .005
O11   .2116  .2807  .4182   .039   .038   .023   .014   .012   .016
O12   .3761  .3083  .5694   .043   .029   .027  -.011   .005   .002
O13   .2129  .8893  .1658   .041   .024   .015  -.001   .005   .006
O14   .6546  .3190  .7440   .029   .022   .028   .004   .011   .000
O15   .3258  .0051  .3967   .022   .016   .023  -.002   .007   .001
O16   .6971  .6965  .8673   .048   .028   .034  -.004   .013   .002
O17   .5535   .340  .0924   .068   .047   .049   .011   .021   .017
O18   .7233  .1437  .0722   .058   .035   .021   .009   .009   .007
O19   .5867  .3375  .4548   .049   .040   .052   .003   .006   .019
O20   .4706  .1086  .2226   .058   .041   .060   .004   .020   .015
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Lazurite
Download hom/lazurite.pdf
Evsyunin V G, Sapozhnikov A N, Kashaev A A, Rastsvetaeva R K
 
Kristallografiya 42 (1997) 1014-1021
Crystal structure of triclinic lazurite
Loclaity: Malaya-Bystray deposit, Lake Baikal, Russia
_database_code_amcsd 0014196
9.067 12.896 25.708 89.98 90.08 90.22 P1
atom      x      y     z occ Biso
Na1   .8086  .3142 .2489      2.1
Na2   .3073  .1821 .2498      2.7
Na3   .1601  .5069 .1545      2.5
Na4   .1796  .4940 .3444      3.3
Na5   .6979  .8239 .7478      2.0
Na6   .2254  .4928 .8619      2.9
Na7   .2139  .1878 .5063      2.4
Na8   .2652  .4921 .6358      2.4
Na9   .8127  .1904 .0037      2.6
Na10  .2256  .2168 .9982      2.8
Na11  .3442  .9959 .6583      2.2
Na12  .8034  .2178 .4976      3.4
Na13  .1994  .6894 .7487      1.9
Na14  .6583  .0057 .1585      2.1
Na15  .8438  .4969 .6568      1.7
Na16  .8462  .0031 .5978      2.1
Na17  .1610  .0003 .0093      2.4
Na18  .7740  .5127 .3600      2.5
Na19  .7821  .8118 .0051      2.2
Na20  .8298  .5094 .8424      2.2
Na21  .1943  .8138 .5047      2.2
Na22  .1948  .7901 .9953      2.4
Na23  .7771  .7808 .4957      2.6
Na24  .7440  .5083 .1352      2.2
CaM1  .3110  .2432 .7534 .75  1.7
NaM1  .3110  .2432 .7534 .25  1.7
CaM2  .7016  .7561 .2520 .55  1.9
NaM2  .7016  .7561 .2520 .45  1.9
CaM3  .7575  .0052 .8767 .75  1.6
NaM3  .7575  .0052 .8767 .25  1.6
CaM4  .2267  .7595 .2506 .45  1.9
NaM4  .2267  .7595 .2506 .55  1.9
CaM5  .7813  .2473 .7510 .25  1.9
NaM5  .7813  .2473 .7510 .75  1.9
CaM6  .7184  .0019 .3695  .5  1.5
NaM6  .7184  .0019 .3695  .5  1.5
CaM7  .2356 -.0008 .3773  .5  2.6
NaM7  .2356 -.0008 .3773  .5  2.6
CaM8  .2816  .9992 .8691 .25  1.9
NaM8  .2816  .9992 .8691 .75  1.9
Si1   .2438  .2484 .3738       .8
Si2   .7485  .2578 .3740       .7
Si3   .2764  .2581 .8766       .8
Si4   .5550  .3773 .6883       .8
Si5   .5042  .8749 .9369       .9
Si6   .4853  .3742 .1873       .8
Si7   .9785  .6249 .4402       .7
Si8   .0482  .1215 .6872       .7
Si9   .5436  .1211 .5633       .8
Si10  .0484  .3771 .5604      1.1
Si11  .2713  .7500 .6254       .9
Si12  .4637  .6208 .3127       .6
Si13  .9708  .8759 .3125       .6
Si14  .9901  .6255 .9347       .8
Si15  .9890  .3744 .0657       .7
Si16  .7678  .7517 .6270       .9
Si17  .7790  .2471 .8781       .5
Si18  .4826  .8792 .4398       .7
Si19  .4853  .1269 .0660       .7
Si20  .5056  .6289 .8095       .8
Si21  .7086  .7525 .1264       .8
Si22  .0102  .8755 .8107       .9
Si23  .2094  .7517 .1224       .8
Si24 -.0184  .1309 .1869       .6
Al1   .4953  .1302 .4375       .8
Al2   .5460  .3828 .8151       .6
Al3   .0227  .3764 .9416       .9
Al4  -.0068  .1272 .3106       .8
Al5   .7949  .2507 .6232       .8
Al6   .0114  .3757 .4361       .9
Al7   .2988  .2468 .6261       .8
Al8   .4971  .3730 .3110       .8
Al9   .5163  .1265 .9409       .9
Al10  .7341  .2539 .1266       .7
Al11  .0318  .1254 .8125       .6
Al12  .2365  .2469 .1269       .7
Al13  .7204  .7472 .3761       .8
Al14  .7525  .7540 .8711       .9
Al15  .0235  .8713 .6861       .7
Al16  .5202  .6276 .6858       .9
Al17  .5204  .8733 .5653       .9
Al18  .0172  .6283 .5657       .9
Al19  .2528  .7449 .8737       .9
Al20  .2214  .7514 .3788       .7
Al21  .9609  .6248 .0601      1.0
Al22 -.0399  .8808 .1865       .9
Al23  .4561  .6226 .1863       .8
Al24  .4665  .8789 .0630      1.0
S1    .9854  .0023 .4850      1.5
S2    .0544  .4668 .7512      1.3
S3    .5306  .0333 .7621      2.1
S4    .9562  .5357 .2509      1.9
S5    .0124  .9983 .9851      1.5
S6    .4732 -.0303 .2613      2.1
S7     .554   .484 -.019 .89 26.6
S8     .436   .621  .022 .82 18.3
S9     .451   .536  .486 .48 20.8
S10    .440   .382  .482 .30 10.5
O1    .5274  .3524 .7511       .8
O2    .1278  .1506 .1498      1.2
O3    .0383  .3472 .5023      1.2
O4    .9530 -.0013 .3240      1.5
O5    .4315  .4917 .1745      1.8
O6    .4421  .5004 .3234      1.0
O7    .5365  .3576 .2473      1.0
O8    .3528  .290  .3266      1.4
O9    .6610  .3485 .3454      1.2
O10   .8357  .1955 .3268      1.2
O11   .3534  .2986 .1772       .5
O12   .0389  .3488 .0049      1.5
O13   .1464  .1592 .3445      1.6
O14   .1767  .3347 .9084      1.6
O15   .1877  .1855 .8328      1.7
O16   .6272  .1529 .1023      1.3
O17   .9712  .8542 .7509       .9
O18   .4559  .6434 .7500      1.3
O19   .1254  .3506 .1051      1.0
O20   .8721  .6526 .6065      1.4
O21  -.0693  .0086 .1756      1.4
O22   .8430  .2030 .1764       .9
O23   .9088  .1610 .6534      1.5
O24   .3414  .2012 .0766      1.5
O25   .6272  .3502 .1503      1.4
O26   .1896  .3161 .5819      1.9
O27   .3879  .3298 .8424      1.2
O28   .0094  .1501 .7479       .8
O29   .6974  .3182 .6680      1.9
O30   .6063  .6698 .3398      1.6
O31   .0371  .1523 .2459      1.3
O32   .3681  .6522 .6462      1.5
O33   .5148  .1480 .5052      1.9
O34   .4339  .0103 .0765      1.5
O35   .8441  .3029 .0761      1.9
O36   .6319  .8318 .4180      1.6
O37   .3309  .1905 .4188      1.1
O38   .0460  .9934 .8230      1.4
O39   .1127  .8371 .1554      1.7
O40   .0725  .4985 .5742      1.5
O41   .1525  .8076 .8255      1.5
O42   .6429  .7076 .8231      1.2
O43   .6866  .1861 .5785      1.7
O44   .4825 -.0007 .4227      1.4
O45   .6472  .1712 .4008      1.7
O46   .6108  .6719 .1590      1.7
O47   .3554  .6464 .8428      1.7
O48   .1986  .1799 .6745      1.6
O49   .3710  .8434 .6032      1.1
O50   .1119  .8355 .3414      1.4
O51   .3035  .6907 .1643      1.6
O52   .1706  .7907 .6726      1.3
O53   .9827  .8498 .2526      1.5
O54   .1536  .3420 .3946      1.0
O55   .8657  .8500 .8424      1.4
O56   .3923  .1538 .5946      2.0
O57   .4702  .8581 .5030      1.8
O58   .8332  .6731 .4130      1.6
O59   .9350  .4937 .0737      2.0
O60   .5657  .5005 .6750      1.2
O61   .8751  .1676 .8445      1.7
O62   .4018  .3364 .6611      1.1
O63   .6665  .7093 .6733      1.3
O64   .8691  .8491 .6479      1.2
O65   .6715  .7920 .5776      1.5
O66   .1683  .7095 .5779      1.5
O67   .6571  .8268 .9180      1.4
O68   .6661  .1748 .9074      2.0
O69   .8941  .3458 .5901      1.7
O70   .0690 -.0005 .6754      1.3
O71   .3358  .8324 .4123      1.7
O72   .6170  .8381 .0956      2.0
O73   .5652  .514  .8229      1.2
O74   .8174  .8250 .3318      1.7
O75   .3130  .6736 .3323      1.8
O76   .5746 -.0014 .5747      1.8
O77   .0115  .5061 .9240      1.7
O78   .8067  .6919 .0839      1.9
O79   .5339  .1504 .0068      2.3
O80   .7044  .3304 .8390      1.6
O81   .1252  .6817 .4243      2.4
O82   .9553  .6552 .9936      2.1
O83   .8502  .3050 .4173      1.9
O84   .5125 -.0029 .9233      1.5
O85   .3534  .1822 .9196      1.4
O86   .4808  .8598 .9977      2.6
O87   .8534  .657  .8985      1.6
O88   .3624  .8346 .9072      2.4
O89   .8007  .8164 .1683      1.4
O90   .9853  .5056 .4239      1.8
O91   .4692  .6502 .2544      1.6
O92   .8759  .3095 .9200      2.6
O93   .1406  .6895 .9175      1.6
O94   .3045  .8154 .0793      1.5
O95   .9596  .6524 .5019      2.4
O96   .1110  .6705 .0923      3.4
O97    .058   .546 .7951     32.7
O98    .132  -.006 .4641      5.2
O99    .084   .523 .7041      2.9
O100   .160   .391 .7612      4.2
O101   .582   .131 .7424     10.0
O102   .372   .047 .7807      9.5
O103   .955   .462 .2946      4.0
O104   .915   .483 .2052      2.7
O105   .844   .608 .2613      4.2
O106   .467   .875 .2404     13.7
O107   .385   .013 .2989      9.2
O108   .124   .983 .9461      5.5
O109   .871   .017 .9601      3.6
O110  -.096   .419 .7501      3.8
O111   .099   .581 .2485      3.6
O112   .876   .011 .4451      4.5
O113   .958  -.090 .5179      4.0
O114   .978   .092 .5202      3.6
O115   .522   .961 .7183      5.6
O117   .043   .092 .0203      3.6
O118   .468   .051 .2214      3.8
O119   .628   .995 .8008      5.6
O120   .629   .954 .2837     13.8
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Barrerite
Download hom/barrerite.pdf
Sacerdoti M, Sani A, Vezzalini G
 
Microporous and Mesoporous Materials 30 (1999) 103-109
Structural refinement of two barrerites from Alaska
Note: sample 3
Locality: Kuiu Island, Alaska, USA
_database_code_amcsd 0014405
13.586 18.184 17.812 90 90 90 Amma
atom       x      y      z   occ  Uiso
NaC1     .25      0  .0475   .23  .035
CaC1p    .25      0  .4564   .97  .053
NaC2    .035   .068   .035   .12  .053
KC2p    .103   .089   .444   .42  .160
NaC2p   .103   .089   .444   .42  .160
NaC3    .155      0   .250   .20  .132
SiT1  .13522 .30239 .12446 .7792 .0112
AlT1  .13522 .30239 .12446 .2208 .0112
SiT1p .13671 .31363 .37182 .7792 .0117
AlT1p .13671 .31363 .37182 .2208 .0117
SiT3  .05197 .41066 .24084 .7792 .0123
AlT3  .05197 .41066 .24084 .2208 .0123
SiT4  .13828 .18534 .25519 .7792 .0112
AlT4  .13828 .18534 .25519 .2208 .0112
SiT5       0 .23602      0 .7792 .0137
AlT5       0 .23602      0 .2208 .0137
O1     .0734  .2907  .0481       .0289
O1p    .0648  .3189  .4444       .0253
O3     .1174  .2348  .1815       .0329
O3p    .1257  .2333  .3317       .0247
O4     .1027  .3799  .1624       .0305
O4p    .1122  .3807  .3151       .0305
O7       .25  .3076  .0996       .0352
O7p      .25  .3245  .4019       .0230
O8     .0658  .1151  .2570       .0295
O9     .0564     .5  .2387       .0306
O10      .25  .1520  .2523       .0259
Wat1    .206   .118   .061   .18  .044
Wat1p   .192   .118   .446   .22  .051
Wat2     .25  .1255  .0587   .63  .074
Wat2p    .25   .132   .448   .30  .052
Wat3    .190      0   .177   .28  .078
Wat3p    .25      0   .325   .32  .041
Wat4    .123      0   .135   .52  .158
Wat4p   .195      0   .325   .34  .054
Wat5    .178     .5   .077   .28  .055
Wat5p   .178     .5   .413   .10  .052
Wat6    .102     .5   .066   .71  .112
Wat6p   .108     .5   .453   .92  .166
Wat8     .25     .5   .086   .12  .048
Wat8p    .25     .5  .3526   .10 .0184
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Charoite
Download hom/charoite.pdf
Rozhdestvenskaya I, Mugnaioli E, Czank M, Depmeier W, Kolb U, Reinholdt A, Weirich T
 
Mineralogical Magazine 74 (2010) 159-177
The structure of charoite, (K,Sr,Ba,Mn)15-16(Ca,Na)32[(Si70(O,OH)180)](OH,F)4.0*nH2O,
solved by conventional and automated electron diffraction
Note: this is polytype charoite-90
Locality: Murun massif, Yakutiya, Russia
_database_code_amcsd 0017698
31.96 19.64 7.09 90 90.0 90 P2_1/m
atom      x     y     z occ Uiso
K1    .4857   .25 .1277     .051
K2    .5984   .25 .6310     .051
K3    .7397 .1140 .6273     .074
K4    .3562   .25 .8515 .57 .088
BaK4  .3562   .25 .8515 .16 .088
MnK4  .3562   .25 .8515 .18 .088
K5    .6903   .25  .135 .55 .096
K6    .2060 .0453 .8787 .79 .054
K7    .0495  .196  .870 .12 .016
Sr    .3419   .25  .380 .50 .078
CaNa1 .9654 .0640 .6206 .36 .058
Na1   .9654 .0640 .6206 .64 .058
CaNa2 .9668 .0759 .1341 .05 .060
Na2   .9668 .0759 .1341 .95 .060
Ca1   .8769 .1474 .3786     .058
Ca2   .8780 .1446 .8814     .057
Ca3   .5412 .0429 .8787     .052
Ca4   .5415 .0397 .3768     .045
Ca5   .3478 .0715 .1215     .053
Ca6   .3484 .0706 .6257     .057
Si1   .4975 .1754 .6261     .068
Si2   .4425 .1033 .3372     .048
Si3   .4418 .1051 .9050     .057
Si4   .5881 .1723 .1272     .055
Si5   .6399 .1039 .4197     .044
Si6   .6381 .1014 .8464     .069
Si7   .7036 .0558 .1332     .051
Si8   .7858 .1385 .1249     .044
Si9   .7921   .25  .838     .083
Si10  .7918   .25  .416     .053
Si11  .2660 .1753 .6606     .068
Si12  .2662 .1792 .0792     .056
Si13  .2518 .0672 .3719     .063
Si14  .8288 .0161 .6262     .052
Si15  .1059 .0259 .0964     .040
Si16  .1072 .0236 .6504     .062
Si17  .0573 .1071 .3699     .063
Si18  .0202   .25 .3784     .021
Si19  .9469   .25 .0906     .105
Si20  .9479   .25 .6600     .080
O1    .5136   .25  .632     .065
O2    .4665 .1712  .800     .071
O3    .4642 .1637  .452     .074
O4    .5340 .1251  .620     .072
O5    .4467 .1271  .114     .116
O6    .3943 .1112  .392     .073
O7    .4672 .0316  .386     .076
O8    .3915 .1087  .866     .062
O9    .4664 .0352  .869     .060
O10   .5717   .25  .112     .075
O11   .6170 .1664  .311     .045
O12   .6164 .1687  .956     .072
O13   .5504 .1215  .138     .072
O14   .6871 .1021  .310     .052
O15   .6516 .1308  .633     .099
O16   .6146 .0357  .417     .079
O17   .6839 .0952  .955     .081
O18   .6132 .0321  .862     .072
O19   .7539 .0732  .129     .057
O20   .3087 .0188  .872     .086
O21   .7683 .1888  .317     .062
O22   .7725 .1845  .949     .081
O23   .8326 .1144  .132     .077
O24   .7794   .25  .629     .044
O25   .8433   .25  .866     .056
O26   .8407   .25  .390     .047
O27   .2489   .25  .590     .089
O28   .2418 .1164  .549     .054
O29   .2493 .1674  .869     .075
O30   .3163 .1777  .627     .074
O31   .2452   .25  .167     .054
O32   .2409 .1193  .183     .080
O33   .3180 .1759  .101     .076
O34   .2218 .0062  .360     .037
O35   .2977 .0451  .388     .102
O36   .1529 .0162  .186     .083
O37   .1517 .0180  .548     .075
O38   .8352 .0925  .638     .084
O39   .0835 .0881  .193     .077
O40   .1135 .0468 .8681     .049
O41   .9212 .0443  .890     .062
O42   .9191 .0434  .365     .069
O43   .0853 .0872  .556     .084
O44   .0510 .1842  .366     .086
O45   .0157 .0603  .371     .066
O46   .9919   .25  .185     .106
O47   .9941   .25  .567     .135
O48   .9655   .25  .879     .048
O49   .9256 .1811  .131     .070
O50   .9249 .1809  .620     .058
OH    .0200  .054  .901  .5 .154
FOH   .0200  .054  .901  .5 .154
Wat1  .7140   .25  .602 .31 .013
Wat2  .1754 .2115  .339 .46 .043
Wat3   .400   .25  .547 .36 .060
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Charoite
Download hom/charoite.pdf
Rozhdestvenskaya I V, Mugnaioli E, Czank M, Depmeier W, Kolb U, Merlino S
 
Mineralogical Magazine 75 (2011) 2833-2846
Essential features of the polytypic charoite-96 structure compared to charoite-90
Note: This structure is polytype charoite-96
Locality: Murun massif in Yakutia, Sakha Republic, Siberia, Russia
_database_code_amcsd 0018568
32.11 19.77 7.23 90 95.85 90 P2_1/m
atom       x      y    z occ Uiso
Na(1)  .9601  .0686 .364 .94 .031
Na(2)  .9649  .0708 .845 .89 .025
Ca(1)  .8773 .14569 .569     .052
Ca(2)  .8731  .1464 .065     .032
Ca(3)  .5411  .0442 .896     .048
Ca(4)  .5413  .0434 .395     .025
Ca(5)  .3514  .0663 .050     .043
Ca(6)  .3481  .0697 .542     .020
K(1)   .4834    .25 .605     .045
K(2)   .5963    .25 .185     .092
K(3)   .7364  .1201 .248 .85 .038
K(4)   .3584    .25 .306     .083
K(5)   .6971    .25 .761 .92 .051
K(6)   .2002   .051 .189 .48 .052
Sr     .3608    .25 .849 .69 .056
Si(1)  .4953  .1717 .134     .026
Si(2)  .4392  .0965 .383     .068
Si(3)  .4413  .1030 .815     .045
Si(4)  .5866  .1741 .662     .030
Si(5)  .6409  .1029 .413     .045
Si(6)  .6408  .1039 .987     .040
Si(7)  .6966  .0578 .712     .035
Si(8)  .7849  .1440 .765     .047
Si(9)  .7910    .25 .050     .018
Si(10) .7941    .25 .482     .030
Si(11) .2667  .1775 .481     .052
Si(12) .2638  .1794 .041     .026
Si(13) .2558  .0671 .736     .049
Si(14) .8271  .0144 .299     .075
Si(15) .1048  .0245 .945     .026
Si(16) .1046  .0245 .392     .070
Si(17) .0561  .1051 .660     .059
Si(18) .0209    .25 .652     .016
Si(19) .9429    .25 .885     .035
Si(20) .9448    .25 .318     .073
O(1)    .511    .25 .159     .080
O(2)    .466   .157 .946     .035
O(3)    .464   .166 .302     .041
O(4)    .532   .120 .137     .060
O(5)    .438   .125 .592     .078
O(6)   .3908   .100 .308     .084
O(7)    .472   .035 .395     .059
O(8)    .393   .112 .803     .049
O(9)    .466   .032 .870     .039
O(10)   .571    .25 .724     .120
O(11)  .6151   .163 .487     .038
O(12)   .609   .163 .885     .034
O(13)   .550   .119 .632     .042
O(14)  .6845   .103 .538     .019
O(15)   .649   .132 .205     .041
O(16)   .616   .033 .386     .064
O(17)   .685   .091 .894     .062
O(18)   .613   .040 .948     .064
O(19)  .7473   .081 .736     .017
O(20)   .306   .025 .272     .066
O(21)   .776   .183 .565     .037
O(22)  .7713   .184 .939     .036
O(23)   .834   .116 .777     .088
O(24)   .777    .25 .264     .080
O(25)   .841    .25 .073     .063
O(26)   .844    .25 .537     .020
O(27)   .249    .25 .516     .024
O(28)   .242   .113 .553     .056
O(29)   .249   .171 .248     .075
O(30)   .313   .176 .518     .045
O(31)   .246    .25 .941     .081
O(32)   .251   .125 .890     .093
O(33)   .313   .187 .030     .035
O(34)   .221   .009 .745     .046
O(35)   .300   .031 .765     .095
O(36)   .150   .032 .851     .058
O(37)   .147   .012 .516     .034
O(38)   .836   .098 .298     .062
O(39)   .082   .086 .843     .077
O(40)   .111   .043 .172     .082
O(41)   .920   .044 .079     .060
O(42)   .915   .045 .607     .049
O(43)   .081   .089 .476     .039
O(44)  .0519   .186 .628     .033
O(45)   .014   .058 .634     .064
O(46)   .987    .25 .795     .036
O(47)   .980    .25 .492     .080
O(48)   .958    .25 .107     .130
O(49)   .925   .176 .841     .061
O(50)   .920   .176 .334     .088
OH      .007   .047 .143  .5 .092
F       .007   .047 .143  .5 .092
Wat     .697    .25 .261 .41 .180
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Meisserite
 
Plasil J, Kampf A R, Kasatkin A V, Marty J, Skoda R, Silva S, Cejka K
 
Mineralogical Magazine 77 (2013) 2975-2988
Meisserite, Na5(UO2)(SO4)3(SO3OH)(H2O), a new uranyl sulfate mineral from
the Blue Lizard mine, San Juan County, Utah, USA
Locality: Blue Lizard mine, San Juan County, Utah, USA
_database_code_amcsd 0019992
5.32317 11.5105 13.5562 102.864 97.414 91.461 P-1
atom       x       y       z   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1        0      .5       0  .0466  .0171   .104  .0132 -.0051  .0023  .0017
Na2   -.4716  .32662  .08994  .0281  .0366  .0272  .0183 -.0109 -.0009  .0047
Na3        0       0      .5  .0287  .0179  .0495  .0257  .0091  .0077  .0197
Na4    .0011  .49703  .25123  .0263  .0208  .0324  .0282 -.0044 -.0023  .0157
Na5    .9482  .21045  .32254  .0251  .0249  .0243  .0272  .0001  .0030  .0084
Na6    .5866   .9623  .11352  .0566  .0341  .0974  .0243 -.0123  .0092 -.0168
U     .51553 .726339 .421436 .01041 .01315 .00957 .00852 .00027 .00252 .00154
S1    .53696  .61313  .14996  .0121  .0132  .0140  .0087 -.0005  .0011  .0022
S2    .48968  .02464  .36262  .0128  .0183  .0112  .0093 -.0007  .0047  .0022
S3    .47165  .60341  .64320  .0125  .0164  .0118  .0112  .0027  .0049  .0046
S4   -.96290  .17485  .06747  .0196  .0195  .0205  .0186 -.0009  .0071  .0018
O1     .5202   .7039   .0909  .0301  .0464  .0266  .0183  .0002 -.0035  .0123
O2     .2901   .5562   .1505  .0269  .0188  .0418  .0158 -.0115  .0034 -.0019
O3    -.2907   .5217   .1105  .0205  .0208  .0206  .0181  .0065  .0053 -.0021
O4     .6528   .6709  .25806  .0157  .0169  .0185  .0094 -.0003  .0013 -.0014
O5     .5627   .0682   .2774  .0223  .0313  .0259  .0117 -.0031  .0081  .0064
O6     .2126   .0214   .3616  .0212  .0168  .0280  .0159 -.0027  .0014 -.0002
O7     .5863   .9044   .3597  .0221  .0363  .0113  .0215  .0038  .0161  .0025
O8     .6176   .1035  .46037  .0143  .0166  .0130  .0114  .0006  .0005 -.0008
O9     .2566   .3748   .3309  .0293  .0168  .0428  .0348  .0006  .0023  .0233
O10   -.3360   .3569  .26893  .0195  .0252  .0246  .0108  .0049  .0089  .0042
O11    .5954   .5256   .3980  .0281   .051  .0105  .0241  .0036  .0100  .0041
O12    .3715   .6662  .56277  .0167  .0209  .0180  .0142  .0037  .0028  .0095
O13   -.0691   .1245   .1416  .0308  .0324  .0350  .0274 -.0049  .0175  .0051
O14   -.9695   .3042   .0879  .0317  .0390  .0191  .0344  .0001  .0083 -.0013
O15   -.7105   .1365   .0487  .0216  .0175  .0278  .0202  .0003  .0070  .0043
Oh16  -.1472   .1239  -.0331  .0268  .0205  .0333  .0239 -.0020  .0005  .0027
H16    -.079    .132   -.085  .0322  .0140  .0279  .0158 -.0013  .0029  .0041
O17    .2030   .6982   .3568  .0193  .0145  .0245  .0160  .0005  .0006  .0013
O18    .8268   .7599   .4885  .0190   .054   .041  .0202 -.0213  .0048 -.0026
Ow19   .9502   .8665   .1920  .0403
H19a    .017    .912    .251  .0483
H19b    .922    .799    .205  .0483
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Karlite
Download hom/karlite.pdf
Bonazzi P, Menchetti S, Sabelli C, Trosti-Ferroni R
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 253-262
Karlite: crystal structure and chemical composition
Locality: Tauern Window, Schleigeistal, Zillertaler, Alpen, Austria
_database_code_amcsd 0014800
17.6370 17.967 3.1040 90 90 90 P2_12_12
atom      x     y    z  occ Biso
Mg1   .4259 .1984 .999   .6  .53
Al1   .4259 .1984 .999   .3  .53
Fe2+1 .4259 .1984 .999 .033  .53
Fe3+1 .4259 .1984 .999 .067  .53
Mg2   .2985 .1089 .498       .29
Mg3   .3596 .3601 .447       .71
Mg4   .1265 .1430 .956       .47
Mg5   .2295 .4303 .960       .48
Mg6   .1108 .2929 .470       .52
Mg7       0     0 .230   .9  .89
Fe7       0     0 .230   .1  .89
B1    .2582 .2555 .968       .46
B2    .1527 .0245 .585       .66
B3    .4869 .3275 .602       .51
O2    .3045 .1938 .003       .88
O3    .1797 .2472 .954       .30
O4    .2915 .3271 .953       .31
O6    .0643 .1852 .445       .52
O8    .0816 .0301 .764       .50
O9    .3078 .4569 .464       .57
O11   .1870 .0918 .470       .57
O12   .4556 .3914 .772       .68
O13   .4335 .2744 .484       .70
Oh1   .1608 .3954 .467       .79
Oh5   .0394 .3228 .991       .62
Oh7   .4104 .1291 .504       .75
Oh10  .3143 .0351 .998       .68
H1     .114  .426 .460         2
H2     .026  .378 .976         2
H3     .058  .583 .513         2
H4      .13  .525 .984         2
Cl        0    .5 .943   .8  .16
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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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Megacyclite
Download hom/megacyclite.pdf
Zubkova N V, Pekov I V, Chukanov N V, Listsin D V, Rabadanov M K, Pushcharovsky D Y
 
New Data on Minerals. Moscow 42 (2007) 81-92
New data on megacyclite
_database_code_amcsd 0014933
24.8219 11.9236 14.8765 90 94.486 90 P2_1/c
atom       x      y      z   Uiso
K     .91382 .14525 .72291 .03881
Na1   .34232 .12237 .34597 .02689
Na2   .44824 .13180 .82325  .0289
Na3   .55939 .12869 .28837  .0324
Na4   .22742 .13972 .86258 .02652
Na5   .78914 .12064 .25418 .02935
Na6   .67336 .13710 .76626  .0324
Na7   .11812 .11694 .40322  .0354
Na8   .01282 .05626 .11570  .0446
Sil  .297439 .17493 .54092 .01369
Si2   .71951 .17838 .44664 .01423
Si3  .400360 .17567 .01732 .01369
Si4   .61727 .18088 .97530 .01496
Si5   .50792 .18194 .49761 .01547
Si6   .19635 .18284 .06553 .01437
Si7   .81558 .17287 .92411 .01483
Si8   .14334 .11673 .64686 .01471
Si9   .88173 .11110 .46350 .01564
O14   .74530 .11403 .53314  .0216
O15   .83506 .10594 .01271  .0222
O16   .84737 .20972 .40773  .0205
O17   .65669 .21333 .45761  .0246
O18   .25601 .21879 .03407  .0210
O19   .16028 .20192 .56640  .0188
O1    .71992 .10119 .35537  .0191
Hl     .7150  .0333  .3548   .028
O2    .27993 .09279 .45507  .0200
H2     .2728   .026  .4583   .066
O3    .16938 .10964 .98044  .0192
H3     .1672   .039  .9860   .059
O4    .29887 .11160 .63522  .0203
O5    .61265 .10717 .88171  .0217
H5     .6071   .043  .8851   .060
O6    .38321 .09797 .92889  .0215
H6     .3776   .031  .9326   .061
O7    .75123 .20640 .92225  .0205
O8    .51367 .10963 .58735  .0275
O9    .19976 .11501 .15772  .0194
O10   .40724 .10633 .10854  .0233
O11   .82367 .09931 .83298  .0198
Hl1    .8171  .0367  .8338   .032
O12   .35638 .22273 .51836  .0235
O13   .50322 .10376 .40678  .0278
H13    .4965   .041  .4101   .061
O20   .41959 .18052 .28331  .0273
H20a   .4443   .145  .3088   .039
H20b   .4181   .163  .2375   .050
O21   .19890 .09026 .71178  .0231
H21    .2250  .0995  .6896   .030
O22   .63775 .10804 .06030  .0288
O23   .09260 .09683 .21876  .0309
H23a   .1210   .094  .1956   .058
H23b   .0898   .176   .215   .089
O24   .85386 .08407 .55810  .0253
H24    .8199  .0927  .5588   .032
O25   .09694 .16394 .70337  .0215
O26   .52769 .18390 .76158  .0272
H26a   .5282   .164  .7162   .054
H26b   .5536  .1526  .7832   .033
O27   .63890 .18017 .23162  .0264
H27a   .6627  .1479  .2508   .027
H27b   .6405   .166  .1835   .036
O28   .19670 .16976 .33956  .0266
H28a   .2213  .1435  .3683   .028
H28b   .2008   .157  .2943   .052
O29   .30838 .19508 .80967  .0255
H29a   .3297  .1563  .8418   .034
H29b   .3114   .181  .7653   .063
O30   .94346 .14092 .48509  .0243
O31   .45601 .23503 .99030  .0271
O32   .12566 .00013 .59820  .0285
O33   .41257 .06048 .68015  .0318
H33a   .4321   .085  .6483   .055
H33b   .3768   .077  .6651   .067
O34   .75341 .19701 .70393  .0290
H34a   .7550   .182  .6552   .043
H34b   .7731  .1575  .7254   .021
O35   .62623 .06541 .62515  .0348
H35a   .5896   .082  .6129   .052
H35b   .6392   .093   .590   .077
O36   .55876 .23442 .98791  .0351
O37   .74524 .05079 .11455  .0286
H37a   .7666   .075  .0840   .053
H37b   .7074   .074  .0944   .060
O38   .30555 .05356 .20507  .0300
H38a   .3247   .078  .1746   .051
H38b   .2697   .075  .1889   .066
O39  -.00211 .24854 .62662  .0426
H39a   .9833   .215   .581   .104
H39b   .0262   .215   .639   .108
O40   .08499 .20186 .87558  .0295
H40a   .0913   .185  .8190   .060
H40b   .1067   .172  .9051   .059
O41   .03014 .04650 .41017  .0303
H41a   .0334 -.0070  .4371   .029
H41b   .0046   .082  .4368   .051
O42   .87103 .14303 .18903  .0352
H42a   .8969   .113  .1981   .050
H42b   .8651   .134  .1413   .035
O43   .96867 .00773 .24304  .0379
H43a   .9485  -.041  .2583   .038
H43b   .9844   .021  .2860   .051
O44   .51857 .05720 .14594  .0343
H44a   .5338   .083   .111   .083
H44b   .4816   .073  .1367   .056
O45   .97420 .18565 .87773  .0448
H45a   .9658   .235   .912   .093
H45b   .0075   .192  .8738   .059
O46   .94217 .02574 .00379  .0680
H46a   .9136  .0501  .0070   .043
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Ammonioborite
Download hom/ammonioborite.pdf
Merlino S, Sartori F
 
Science 171 (1971) 377-379
Ammonioborite: New borate polyion and its structure
_database_code_amcsd 0015421
25.27 9.65 11.56 90 94.28 90 C2/c
atom      x      y      z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
N1    .3508  .8438  .2686      .0017  .0117  .0075  .0001  .0007  .0014
N2       .5  .2211    .25      .0015  .0110  .0057      0 -.0001      0
B1    .3132  .3083  .0673      .0009  .0073  .0062  .0001 -.0001  .0004
B2    .3782  .1271  .0902      .0008  .0066  .0058 -.0001  .0002  .0001
B3    .4465 -.0555  .0818      .0008  .0068  .0054 -.0001  .0003  .0005
B4    .3448  .2352  .2659      .0011  .0072  .0043 -.0002  .0003  .0001
B5       .5 -.1575    .25      .0010  .0072  .0042      0  .0003      0
B6    .3181  .1674  .4615      .0010  .0053  .0060 -.0001  .0001  .0008
B7    .3816  .3481  .4476      .0011  .0075  .0055  .0001  .0004  .0003
B8    .4916 -.2377  .4506      .0009  .0056  .0054 -.0002  .0004  .0001
O1    .3466  .2150  .0167      .0010  .0092  .0050  .0005  .0004  .0002
O2    .4097  .0372  .0334      .0010  .0074  .0054  .0005  .0003 -.0002
O3    .4713 -.1402  .0035      .0010  .0074  .0053  .0005  .0001 -.0001
O4    .3091  .3119  .1831      .0010  .0090  .0062  .0006  .0005 -.0005
O5    .3783  .1382  .2052      .0011  .0076  .0057  .0006  .0003  .0002
O6    .4577 -.0675  .1951      .0010  .0073  .0061  .0004  .0002 -.0003
O7    .3128  .1550  .3447      .0010  .0059  .0061 -.0003  .0001 -.0003
O8    .3792  .3346  .3323      .0012  .0075  .0061 -.0007  .0004  .0006
O9    .4777 -.2456  .3378      .0010  .0069  .0062 -.0006  .0003 -.0002
O10   .3536  .2609  .5155      .0014  .0092  .0048 -.0007  .0003 -.0002
OH11  .2830  .3961 -.0029      .0013  .0100  .0060  .0009  .0002  .0003
OH12  .2908  .0914  .5356      .0015  .0118  .0060 -.0009  .0006 -.0001
OH13  .4124  .4478  .5020      .0016  .0088  .0064 -.0009  .0005 -.0005
OH14  .4707 -.3207  .5304      .0014  .0095  .0050 -.0009  .0003 -.0005
Wat15 .2868  .5900  .2672      .0014  .0112  .0066  .0004  .0001 -.0011
Wat16 .4105  .5702  .2277 .65  .0014  .0108  .0059 -.0008 -.0001  .0007
Wat17 .4354  .5267  .2223 .35  .0020  .0062  .0056 -.0009  .0004 -.0002
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Revdite
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Rastsvetaeva R K, Mikheeva M G, Yamnova N A, Pushcharovskii D Yu, Khomyakov A P
 
Soviet Physics Crystallography 37 (1992) 632-636
Crystal structure of revdite Na16[Si4O6(OH)5]2[Si8O15(OH)6](OH)10*28H2O
Locality: synthetic
Note: changed Si6(z) sign and OH11(y) value to match reported bond distances
_database_code_amcsd 0015591
53.83 9.972 6.907 90 96.78 90 C2
atom      x    y     z Biso
Si1   .2025 .208  .680   .7
Si2   .2997 .492 -.010  1.6
Si3   .2727 .498  .573  1.6
Si4   .4522 .465  .680  3.0
Si5   .4528 .028  .679  2.6
Si6   .4528 .244 -.008  2.3
Si7   .2973 .282  .319  1.2
Si8   .4741 .247  .430  2.4
Na1   .3658 .489  .128  3.1
Na2   .2082 .489  .957  2.8
Na3   .1302 .492  .833  2.3
Na4   .3830 .250  .867  2.0
Na5   .0463 .245  .014  2.9
Na6      .5 .492     0  1.9
Na7   .1175 .254  .134  2.5
Na8      .5 .001     0  1.3
Na9   .2507 .265 -.005  4.2
Wat1  .0239 .252  .576  1.3
OH2   .2427 .489  .502   .8
OH3   .1727 .235  .602  1.9
Wat4  .2762 .153  .790  2.5
OH5   .1184 .505  .202  1.9
OH6   .0750 .497  .370  2.5
OH7   .2796 .146  .274  1.3
O8    .2920 .366  .105   .6
OH9   .3813 .491  .802  2.0
OH10  .3661 .256  .186  1.7
OH11  .1327 .258  .806  2.2
OH12  .4244 .493  .632  1.9
O13   .3265 .502  .948  1.4
Wat14 .4133 .496  .216  2.7
Wat15 .3510 .495  .448  3.1
O16   .2081 .127  .852  2.9
Wat17 .1015 .258  .451  2.5
Wat18 .1528 .489  .553  2.9
Wat19 .1602 .261  .226  3.0
O20   .2776 .504  .810  1.6
OH21  .3258 .248  .382  1.6
Wat22 .0855 .505  .783  1.6
Wat23 .3401 .261  .777  1.5
Wat24 .4003 .252  .545  2.3
O25   .2863 .369  .486  1.5
Wat26 .1692 .512  .050  1.8
O27   .2127 .135  .506  1.6
OH28  .4211 .254  .046  4.1
O29   .4593 .114  .885  2.8
O30   .0283 .398  .257  2.9
OH31  .2247 .342  .194  1.9
O32   .4733 .238  .197  2.2
O33   .2187 .339  .726  1.3
O34   .4598 .378  .888  2.6
Wat35 .0255 .394  .798  3.8
O36   .4641 .114  .496  2.6
O37   .4636 .382  .493  2.5
Wat38 .0260 .097  .786  4.0
OH39  .0282 .095  .257  3.6
O40      .5 .241    .5  2.0
Wat41 .0794 .248  .917  2.6
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Total number of retrieved datasets: 44
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