American Mineralogist Crystal Structure Database

15 matching records for this search.

Baumstarkite
Download hom/baumstarkite.pdf
Effenberger H, Paar W H, Topa D, Criddle A J, Fleck M
Download am/vol87/AM87_753.pdf
American Mineralogist 87 (2002) 753-764
The new mineral baumstarkite and a structural reinvestigation of
aramayoite and miargyrite
_database_code_amcsd 0002820
7.766 8.322 8.814 100.62 104.03 90.22 P-1
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ag1  .10810 .42584 .14892       .0526  .0438  .0660  .0228  .0186  .0089
Ag2  .29748 .07224 .84390       .0518  .0422  .0643 -.0126  .0208  .0095
Ag3  .01456 .74128 .49807       .0357  .0465  .0311  .0024  .0068  .0097
Sb1  .63539 .41859 .16628 .994  .0232  .0183  .0247  .0027  .0070  .0046
As1  .63539 .41859 .16628 .006  .0232  .0183  .0247  .0027  .0070  .0046
Sb2  .17282 .91999 .17039 .966  .0229  .0177  .0241  .0035  .0053  .0035
As2  .17282 .91999 .17039 .034  .0229  .0177  .0241  .0035  .0053  .0035
Sb3  .48601 .24662 .49470 .974  .0248  .0193  .0272  .0020  .0073  .0018
Bi3  .48601 .24662 .49470 .026  .0248  .0193  .0272  .0020  .0073  .0018
S1    .8531  .2103  .2033       .0242  .0200  .0287  .0058  .0075  .0049
S2    .3751  .2545  .1731       .0237  .0241  .0251  .0002  .0063  .0057
S3    .7238  .5306  .4623       .0239  .0189  .0248  .0034  .0043  .0013
S4   -.0219  .7031  .1989       .0266  .0223  .0305 -.0003  .0087  .0025
S5    .4430  .7655  .1869       .0252  .0219  .0254  .0064  .0072  .0051
S6    .2447  .0324  .4631       .0255  .0195  .0253  .0001  .0088  .0009
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Aramayoite
Download hom/aramayoite.pdf
Effenberger H, Paar W H, Topa D, Criddle A J, Fleck M
Download am/vol87/AM87_753.pdf
American Mineralogist 87 (2002) 753-764
The new mineral baumstarkite and a structural reinvestigation of
aramayoite and miargyrite
_database_code_amcsd 0002821
7.813 8.268 8.880 100.32 104.07 90.18 P-1
atom       x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ag1   .11503 .42287 .14742       .0479  .0414  .0565  .0205  .0156  .0060
Ag2   .30433 .07450 .84722       .0500  .0400  .0530 -.0170  .0194  .0019
Ag3   .00914 .74334 .49858       .0278  .0387  .0249  .0014  .0054  .0059
Sb1   .64238 .41787 .16524 .937  .0182  .0163  .0195 .00172 .00499 .00364
Bi1   .64238 .41787 .16524 .063  .0182  .0163  .0195 .00172 .00499 .00364
Sb2   .16700 .91841 .16979 .963  .0174  .0165  .0193 .00243 .00389 .00267
Bi2   .16700 .91841 .16979 .037  .0174  .0165  .0193 .00243 .00389 .00267
Bi3   .49374 .24679 .49421 .903 .02031 .01733 .01897 .00126 .00456 .00252
Sb3   .49374 .24679 .49421 .097 .02031 .01733 .01897 .00126 .00456 .00252
S1    .85745 .20464 .20003       .0179  .0199  .0236  .0046  .0038  .0032
S2    .38019 .25024 .16822       .0185  .0224  .0187 -.0013  .0039  .0037
S3    .73044 .52180 .46193       .0199  .0190  .0189  .0011  .0035  .0007
S4   -.02532 .69719 .19690       .0208  .0224  .0241 -.0021  .0053  .0031
S5    .43666 .76178 .18244       .0187  .0220  .0183  .0062  .0041  .0032
S6    .23938 .02194 .46306       .0208  .0198  .0185  .0012  .0053  .0001
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Miargyrite
Download hom/miargyrite.pdf
Effenberger H, Paar W H, Topa D, Criddle A J, Fleck M
Download am/vol87/AM87_753.pdf
American Mineralogist 87 (2002) 753-764
The new mineral baumstarkite and a structural reinvestigation of
aramayoite and miargyrite
_database_code_amcsd 0002822
12.862 4.409 13.218 90 98.48 90 C2/c
atom      x       y      z U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Ag1       0  .02945    .25  .0250  .0439  .0344       0  .0005       0
Ag2       0      .5     .5  .0346  .0593  .0392   .0157  .0145  -.0106
Sb   .25550 -.03358 .62662  .0218  .0184  .0148 -.00022  .0464 -.00050
S1   .14337   .3510 .69954  .0180  .0203  .0170  -.0005  .0041  -.0004
S2   .11173   .1796 .41767  .0207  .0237  .0210   .0012  .0084   .0017
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Maoniupingite-(Ce)
 
Yang Z, Fleck M, Smith M, Tao K, Song R, Zhang P
 
European Journal of Mineralogy 14 (2002) 969-975
The crystal structure of natural Fe-rich chevkinite-(Ce)
_database_code_amcsd 0006951
13.456 5.728 11.083 90 100.60 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)
CeA1  .35619     0 .23436 .934 .0176  .0155  .0220  .0151      0  .0024      0
CaA1  .35619     0 .23436  .02 .0176  .0155  .0220  .0151      0  .0024      0
CeA2  .06965     0 .23967 .909 .0212  .0118  .0394  .0126      0  .0030      0
CaA2  .06965     0 .23967  .05 .0212  .0118  .0394  .0126      0  .0030      0
FeB       .5     0      0  .55 .0188  .0235  .0206  .0120      0  .0021      0
MgB       .5     0      0  .24 .0188  .0235  .0206  .0120      0  .0021      0
TiB       .5     0      0  .18 .0188  .0235  .0206  .0120      0  .0021      0
FeC1     .25   .25     .5  .39 .0133  .0139  .0160  .0096  .0005  .0016  .0001
TiC1     .25   .25     .5  .55 .0133  .0139  .0160  .0096  .0005  .0016  .0001
NbC1     .25   .25     .5  .03 .0133  .0139  .0160  .0096  .0005  .0016  .0001
FeC2A     .5     0     .5  .27 .0145  .0150  .0158  .0123      0  .0009      0
TiC2A     .5     0     .5  .66 .0145  .0150  .0158  .0123      0  .0009      0
NbC2A     .5     0     .5  .04 .0145  .0150  .0158  .0123      0  .0009      0
FeC2B      0     0     .5  .14 .0154  .0149  .0193  .0126      0  .0042      0
TiC2B      0     0     .5  .80 .0154  .0149  .0193  .0126      0  .0042      0
NbC2B      0     0     .5  .04 .0154  .0149  .0193  .0126      0  .0042      0
Si1    .2009   -.5  .2314      .0110  .0116  .0121  .0095      0  .0023      0
Si2    .3576   -.5  .0466      .0125  .0132  .0166  .0080      0  .0026      0
O1     .2281 .2650  .3145      .0169   .025   .014   .011   .002   .002   .001
O2     .4779 .2542  .3737      .0165   .015   .021   .015  -.003   .004  -.002
O3     .4261 .2723  .0935      .0258   .032   .026   .019   .012   .001   .002
O4     .1462     0  .4776      .0140   .012   .017   .014      0   .006      0
OH5    .3476     0  .4896  .32 .0147   .011   .015   .017      0   .000      0
O5     .3476     0  .4896  .68 .0147   .011   .015   .017      0   .000      0
OH6    .0849   -.5  .1718  .32  .033   .013   .066   .020      0  -.002      0
O6     .0849   -.5  .1718  .68  .033   .013   .066   .020      0  -.002      0
O7     .2706   -.5  .1287       .039   .031   .068   .024      0   .019      0
O8     .1868     0  .0965      .0177   .019   .022   .012      0   .002      0
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Maoniupingite-(Ce)
 
Yang Z, Fleck M, Smith M, Tao K, Song R, Zhang P
 
European Journal of Mineralogy 14 (2002) 969-975
The crystal structure of natural Fe-rich chevkinite-(Ce)
_database_code_amcsd 0006951
13.456 5.728 11.083 90 100.60 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)
CeA1  .35619     0 .23436 .934 .0176  .0155  .0220  .0151      0  .0024      0
CaA1  .35619     0 .23436  .02 .0176  .0155  .0220  .0151      0  .0024      0
CeA2  .06965     0 .23967 .909 .0212  .0118  .0394  .0126      0  .0030      0
CaA2  .06965     0 .23967  .05 .0212  .0118  .0394  .0126      0  .0030      0
FeB       .5     0      0  .55 .0188  .0235  .0206  .0120      0  .0021      0
MgB       .5     0      0  .24 .0188  .0235  .0206  .0120      0  .0021      0
TiB       .5     0      0  .18 .0188  .0235  .0206  .0120      0  .0021      0
FeC1     .25   .25     .5  .39 .0133  .0139  .0160  .0096  .0005  .0016  .0001
TiC1     .25   .25     .5  .55 .0133  .0139  .0160  .0096  .0005  .0016  .0001
NbC1     .25   .25     .5  .03 .0133  .0139  .0160  .0096  .0005  .0016  .0001
FeC2A     .5     0     .5  .27 .0145  .0150  .0158  .0123      0  .0009      0
TiC2A     .5     0     .5  .66 .0145  .0150  .0158  .0123      0  .0009      0
NbC2A     .5     0     .5  .04 .0145  .0150  .0158  .0123      0  .0009      0
FeC2B      0     0     .5  .14 .0154  .0149  .0193  .0126      0  .0042      0
TiC2B      0     0     .5  .80 .0154  .0149  .0193  .0126      0  .0042      0
NbC2B      0     0     .5  .04 .0154  .0149  .0193  .0126      0  .0042      0
Si1    .2009   -.5  .2314      .0110  .0116  .0121  .0095      0  .0023      0
Si2    .3576   -.5  .0466      .0125  .0132  .0166  .0080      0  .0026      0
O1     .2281 .2650  .3145      .0169   .025   .014   .011   .002   .002   .001
O2     .4779 .2542  .3737      .0165   .015   .021   .015  -.003   .004  -.002
O3     .4261 .2723  .0935      .0258   .032   .026   .019   .012   .001   .002
O4     .1462     0  .4776      .0140   .012   .017   .014      0   .006      0
OH5    .3476     0  .4896  .32 .0147   .011   .015   .017      0   .000      0
O5     .3476     0  .4896  .68 .0147   .011   .015   .017      0   .000      0
OH6    .0849   -.5  .1718  .32  .033   .013   .066   .020      0  -.002      0
O6     .0849   -.5  .1718  .68  .033   .013   .066   .020      0  -.002      0
O7     .2706   -.5  .1287       .039   .031   .068   .024      0   .019      0
O8     .1868     0  .0965      .0177   .019   .022   .012      0   .002      0
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Wendwilsonite
Download hom/wendwilsonite.pdf
Kolitsch U, Fleck M
 
European Journal of Mineralogy 18 (2006) 471-482
Third update on compounds with krohnkite-type chains: the crystal structure of
wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of
synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs)
Locality: Schneeberg, Saxony, Germany
_database_code_amcsd 0007158
5.806 12.923 5.628 90 107.49 90 P2_1/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)
Ca    .56210  .12187 .23138     .00840 .00729 .00893 .00946 -.00100 .00323 -.00153
Mg         0       0      0  .9  .0078  .0067  .0087  .0077  -.0007  .0018  -.0023
Co         0       0      0  .1  .0078  .0067  .0087  .0077  -.0007  .0018  -.0023
As    .21621 .120488 .56738     .00535 .00518 .00578 .00476  .00004 .00103  .00012
O1   -.05699  .17409  .4976      .0103  .0070  .0104  .0121   .0030  .0008   .0001
O2    .27852  .05378 .83963      .0085  .0088  .0095  .0066   .0000  .0017   .0027
O3    .23638  .03655  .3426      .0100  .0103  .0111  .0090  -.0014  .0035  -.0042
O4    .43917  .20566  .5747      .0100  .0098  .0092  .0118  -.0041  .0043  -.0015
Ow5    .8177  .13770  .9649      .0089  .0110  .0077  .0069  -.0014  .0013   .0003
H1      .881    .192   .982       .022
H2      .745    .142   .838       .026
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AgSc(CrO4)2*2H2O
 
Kolitsch U, Fleck M
 
European Journal of Mineralogy 18 (2006) 471-482
Third update on compounds with krohnkite-type chains: the crystal structure of
wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of
synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs)
Locality: synthetic
_database_code_amcsd 0007159
5.586 6.054 7.432 110.74 90.21 117.34 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)
Ag        0      0     .5 .02383 .02924 .02414 .02079 .01407 .00046 .01060
Sc        0      0      0 .01210  .0099  .0140  .0126  .0069  .0025  .0041
Cr   .62811 .22751 .31352 .01187 .01149  .0152 .01031 .00803 .00270 .00464
O1    .6186  .2954  .5421  .0266  .0383  .0338  .0126  .0228  .0092  .0076
O2    .7735  .5082  .2806  .0248  .0258  .0210  .0309  .0116  .0084  .0136
O3    .3067  .0298  .1809  .0237  .0147  .0258  .0279  .0088 -.0039  .0095
O4    .8161  .0662  .2426  .0184  .0207  .0258  .0178  .0170  .0096  .0106
Ow5   .2225  .4229  .0674  .0213  .0265  .0160  .0173   .008  .0044  .0054
H1      .21    .49  -.012    .13
H2     .245   .537   .172    .06
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Rb2Cu(Cr2O7)2*2H2O
 
Kolitsch U, Fleck M
 
European Journal of Mineralogy 18 (2006) 471-482
Third update on compounds with krohnkite-type chains: the crystal structure of
wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of
synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs)
Locality: synthetic
_database_code_amcsd 0007160
7.272 7.648 7.772 91.89 99.72 115.79 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)
Rb   .27681 .74673 .17355 .029440 .03086 .03187 .02977 .01610 .00945  .01158
Cu        0      0     .5 .018940  .0216 .01492 .01746 .00713 .00022 -.00175
Cr1  .24356 .47662 .66873 .018630 .02098 .01571 .01814 .00776 .00259  .00167
Cr2  .29716 .24535 .14819 .019570 .01807 .01995 .01954 .00766 .00345  .00146
O1    .2715  .5567  .4838  .04440  .0473  .0556  .0274  .0197  .0070   .0196
O2    .1569  .5971  .7771  .03400  .0328  .0255  .0466  .0168  .0069  -.0054
O3    .0780  .2417  .6442  .02700  .0298  .0154  .0286  .0052  .0028  -.0046
O4    .5109  .4859  .2125  .02430  .0224  .0196  .0289  .0084  .0023   .0043
O5    .0985  .2744  .0605  .03790  .0265  .0467  .0411  .0198 -.0004  -.0002
O6    .2554  .1313  .3201   .0323  .0354  .0299  .0280  .0090  .0123   .0090
O7    .3545  .1220  .0100   .0291
Ow8   .2029 -.0452  .6713   .0253
H1     .322   .036   .653     .08
H2     .231   .010   .780    .066
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Cs2Cu(Cr2O7)2*2H2O
 
Kolitsch U, Fleck M
 
European Journal of Mineralogy 18 (2006) 471-482
Third update on compounds with krohnkite-type chains: the crystal structure of
wendwilsonite [Ca2Mg(AsO4)2*2H2O] and the new triclinic structure types of
synthetic AgSc(CrO4)2*2H2O and M2Cu(Cr2O7)2*2H2O (M = Rb, Cs)
Locality: synthetic
_database_code_amcsd 0007161
7.462 7.819 7.847 93.19 99.57 116.34 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)
Cs   .28445 .75069 .17853 .02897 .02984 .02810 .03413 .01560 .01088  .01217
Cu        0      0     .5 .02125  .0217  .0173  .0217  .0084 .00037 -.00212
Cr1  .24420 .47005 .66857 .01997  .0217  .0172  .0204 .00893 .00327  .00243
Cr2  .29627 .24521 .15254 .02118  .0189  .0191  .0247  .0082 .00437  .00247
O1    .2664  .5330  .4816  .0488   .062   .055  .0301  .0252  .0124   .0214
O2    .1576  .5922  .7686  .0380  .0359  .0296  .0538  .0206  .0101  -.0032
O3    .0851  .2370  .6515  .0284  .0305  .0194  .0296  .0080  .0038  -.0020
O4    .5129  .4811  .2117  .0277  .0228  .0224  .0349  .0091  .0016   .0061
O5    .1030  .2771  .0745  .0373  .0262  .0385  .0462  .0167  .0019   .0013
O6    .2619  .1358  .3220  .0318  .0376  .0271  .0316  .0123  .0154   .0091
O7    .3377  .1181  .0076  .0305
Ow8   .1867 -.0566  .6698  .0262
H1     .303   .011   .663   .012
H2     .220  -.004   .773   .047
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K2Mg(CrO4)2*2H2O
 
Fleck M, Kolitsch U
 
Zeitschrift fur Kristallographie 218 (2003) 553-567
Natural and synthetic compounds with krohnkite-type chains. An update
_database_code_amcsd 0011100
5.674 6.462 7.517 110.38 95.24 109.86 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)
K    .66488  .30324  .75993  .0231  .0258  .0205  .0211  .0100   .0021   .0062
Mg        0       0       0  .0163  .0157  .0172  .0152  .0065   .0031   .0058
Cr   .66710  .33533  .23414 .01333  .0129  .0122  .0127 .00398  .00280  .00362
O1    .6305   .1853   .3695  .0240  .0273  .0264  .0226  .0102   .0078   .0147
O2    .7699   .6266   .3709  .0229  .0255  .0164  .0178  .0050   .0025   .0006
O3    .3867   .2523   .0826  .0186  .0144  .0184  .0177  .0048   .0004   .0039
O4    .8813   .2870   .1043  .0179  .0162  .0182  .0192  .0071   .0065   .0069
Ow    .9575   .0113   .7318  .0197  .0181  .0182  .0146  .0025   .0045   .0017
H1     .078    .129    .727   .045
H2     .908   -.127    .637   .046
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K2Mg(MoO4)2*2H2O
 
Fleck M, Kolitsch U
 
Zeitschrift fur Kristallographie 218 (2003) 553-567
Natural and synthetic compounds with krohnkite-type chains. An update
_database_code_amcsd 0011101
5.884 6.491 7.700 111.67 96.59 108.62 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)
K    .67417  .29845  .75558 .02202  .0247  .0190  .0195  .0092   .0016   .0060
Mg        0       0       0  .0123  .0111  .0115  .0114  .0048   .0011   .0022
Mo   .66456  .33076  .23716 .01218 .01080 .01139 .01098 .00346  .00231  .00224
O1    .6384   .1740   .3795  .0244  .0269  .0278  .0221  .0098   .0082   .0148
O2    .7571   .6384   .3789  .0238  .0234  .0159  .0205  .0059   .0024  -.0018
O3    .3722   .2359   .0754  .0199  .0129  .0189  .0203  .0027  -.0001   .0050
O4    .8889   .2895   .1055  .0170  .0168  .0161  .0180  .0079   .0071   .0054
Ow    .9537   .0151   .7339  .0167  .0180  .0129  .0121  .0013   .0034   .0022
H1     .033    .091    .722   .016
H2     .912   -.068    .672   .015
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K2Mn(SeO4)2*2H2O
 
Fleck M, Kolitsch U
 
Zeitschrift fur Kristallographie 218 (2003) 553-567
Natural and synthetic compounds with krohnkite-type chains. An update
_database_code_amcsd 0011102
5.674 6.608 7.523 110.31 95.69 108.35 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)
K    .68352  .30772  .74334 .02853  .0371  .0197  .0229  .0067   .0059   .0057
Mn        0       0       0 .02359  .0122  .0138  .0376 .00513   .0005   .0034
Se   .65503  .32202  .23050 .01431 .01222 .01364 .01298 .00230  .00320  .00285
O1    .6153   .1539   .3481  .0383  .0455  .0358  .0237 -.0050   .0022   .0204
O2    .7511   .5953   .3763  .0344  .0316  .0195  .0307  .0007   .0082  -.0064
O3    .3879   .2571   .0784  .0253  .0130  .0216  .0342  .0038  -.0026   .0078
O4    .8685   .2902   .1010  .0206  .0185  .0200  .0285  .0102   .0129   .0110
Ow    .9579   .0074   .7117  .0294  .0179  .0287  .0285  .0068   .0043  -.0013
H1     .060    .018    .709    .10
H2     .897   -.089    .651    .11
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Messelite
Download hom/messelite.pdf
Fleck M, Kolitsch U
 
Zeitschrift fur Kristallographie 218 (2003) 553-567
Natural and synthetic compounds with krohnkite-type chains. An update
Locality: "Leithorizont M", Messel oil shale, near Darmstadt, Germany
_database_code_amcsd 0011103
5.480 5.759 6.569 90.18 102.62 108.45 P-1
atom      x       y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ca   .33074  .59859  .23367     .00850 .00850 .00777 .00897 .00296  .00098  .00026
Fe        0       0       0 .89 .00831 .00634  .0077  .0096 .00189 -.00025  .00017
Mg        0       0       0 .11 .00831 .00634  .0077  .0096 .00189 -.00025  .00017
P    .64755  .24189  .23269     .00625  .0058  .0064  .0063 .00147  .00177  .00056
O1    .6162  -.0011  .32982      .0103  .0085  .0094  .0105  .0016   .0051   .0009
O2    .6962   .4536  .39793      .0097  .0083  .0117  .0097  .0033  -.0006  -.0003
O3    .3942   .2409  .06961      .0103  .0113  .0101  .0081  .0042   .0022  -.0007
O4    .8779   .3001  .11779      .0093  .0114  .0079  .0115  .0021   .0041   .0027
Ow    .9334   .1509  -.2958      .0111  .0090  .0133  .0100  .0027   .0015   .0013
H1     .063    .251   -.335       .031
H2     .832    .082   -.406       .037
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K2Zn(Cr2O7)2*2H2O
 
Fleck M, Kolitsch U
 
Zeitschrift fur Kristallographie 218 (2003) 553-567
Natural and synthetic compounds with krohnkite-type chains. An update
_database_code_amcsd 0011104
6.794 7.735 7.834 88.97 80.90 64.57 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)
K    .29183  .26678  .82451  .0331  .0343  .0388  .0304 -.0189  -.0088   .0087
Zn        0       0      .5 .01949  .0210  .0145  .0203 -.0059 -.00128 -.00032
Cr1  .72472  .50340  .66692 .02046  .0202  .0147  .0244 -.0059  -.0026 -.00087
Cr2  .26030  .79417  .84482 .02087  .0198  .0205  .0201 -.0066 -.00329  .00122
O1    .8464   .5387   .8131  .0366  .0347  .0416  .0349 -.0156  -.0124  -.0003
O2    .1546   .7153   .4114  .0411  .0361  .0200  .0598 -.0096   .0073  -.0141
O3    .7131   .6544   .5190  .0349  .0456  .0307  .0288 -.0174  -.0048   .0080
O4    .4473   .5559   .7641  .0282  .0246  .0199  .0372 -.0090   .0013  -.0022
O5    .0394   .7823   .9382  .0379  .0302  .0346  .0416 -.0117   .0069   .0042
O6    .3707   .8671   .9762  .0377  .0363  .0355  .0353 -.0065  -.0154  -.0073
O7    .2081   .9404   .6860  .0279  .0300  .0294  .0243 -.0120  -.0080   .0055
Ow    .2467   .0393   .3331  .0263  .0290  .0295  .0230 -.0157  -.0028   .0024
H1     .258    .134    .382   .045
H2     .169    .090    .256   .076
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Gugiaite
Download hom/gugiaite.pdf
Yang Z, Fleck M, Pertlik F, Tillmanns E, Tao K
 
Neues Jahrbuch fur Mineralogie, Monatshefte 2001 (2001) 186-192
The crystal structure of natural gugiaite, Ca2BeSi2O7
Locality: skarn rocks in the Gugia alkaline complex, Liaoning Province, China
Note, z coordinate of Ca is altered to reproduce reported Ca-O bond lengths
_database_code_amcsd 0014911
7.4330 7.4330 4.9970 90 90 90 P-42_1m
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .16376 .66376 -.48894 .0177  .0186  .0186  .0161 -.0039 -.0007 -.0007
Be        0      0       0 .0038  .0047  .0047  .0020      0      0      0
Si   .35325 .85325  -.0396 .0138  .0134  .0134  .0145 -.0004 -.0003 -.0003
O1       .5      0   .8359 .0172  .0172  .0172  .0170 -.0018      0      0
O2    .3594  .8594   .2786 .0162  .0164  .0164  .0158 -.0006 -.0001 -.0001
O3    .3332  .4144   .1816 .0174  .0135  .0222  .0164 -.0026 -.0004  .0026
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Total number of retrieved datasets: 15
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