American Mineralogist Crystal Structure Database

16 matching records for this search.

Grossular
Download hom/grossular.pdf
Allen F M, Buseck P R
Download am/vol73/AM73_568.pdf
American Mineralogist 73 (1988) 568-584
XRD, FTIR, and TEM studies of optically anisotropic grossular garnets
Sample: before heating
Note: Data was obtained from the ICSD
_database_code_amcsd 0001147
11.845 11.858 11.846 90 90 90 I-1
atom     x     y     z occ  Uiso
Ca1  .1251 .0001 .2499 .84 .0079
Fe1  .1251 .0001 .2499 .16 .0079
Ca2   .625     0   .25  .8 .0079
Fe2   .625     0   .25  .2 .0079
Ca3  .0001   .25  .125  .9  .008
Fe3  .0001   .25  .125  .1  .008
Ca4     .5   .75  .125 .77 .0084
Fe4     .5   .75  .125 .23 .0084
Ca5    .25  .125     0 .77 .0081
Fe5    .25  .125     0 .23 .0081
Ca6    .25  .625     0 .87 .0078
Fe6    .25  .625     0 .13 .0078
Al1      0     0     0 .86 .0075
Fe7      0     0     0 .14 .0075
Al2     .5     0     0 .81 .0067
Fe8     .5     0     0 .19 .0067
Al3    .25   .25   .25     .0064
Al4    .75   .25   .25 .85 .0067
Fe9    .75   .25   .25 .15 .0067
Al5      0    .5     0 .93  .007
Fe10     0    .5     0 .07  .007
Al6     .5    .5     0 .84 .0073
Fe11    .5    .5     0 .16 .0073
Al7    .25   .75   .25 .85  .007
Fe12   .25   .75   .25 .15  .007
Al8    .75   .75   .25 .88 .0061
Fe13   .75   .75   .25 .12 .0061
Si1   .375 .0001 .2502     .0063
Si2  .8751 .0001 .2499     .0062
Si3  .0001   .75 .1249     .0066
Si4  .4999   .25  .125     .0066
Si5  .2499 .3749 .0002     .0064
Si6  .7503  .125     0     .0064
O1   .5383 .5457 .1516     .0081
O2   .0379 .4545 .1512     .0084
O3   .9018 .2957 .2882     .0085
O4   .4016 .7042 .2883     .0089
O5   .6519 .0382  .046     .0083
O6   .1512  .962 .0456     .0085
O7   .7043 .7118 .0982     .0084
O8   .2043  .288 .0987     .0085
O9   .0457 .6516 .0382     .0087
O10  .5458 .3485 .0383     .0084
O11  .2121 .5984 .2042     .0077
O12  .7116 .4016 .2041     .0086
O13   .538 .4543 .3486     .0085
O14  .0381 .5457 .3481     .0083
O15  .0988 .2042 .2883     .0082
O16  .5982 .7958 .2882     .0086
O17  .8486 .5386 .0457     .0086
O18  .3483 .4618 .0461     .0087
O19  .2957 .7888 .0984     .0086
O20   .796 .2116 .0982     .0087
O21  .4539  .152 .0385     .0087
O22  .9542 .8486 .0385     .0084
O23   .712 .5981 .2961     .0086
O24  .2117 .4015 .2954     .0087
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Grossular
Download hom/grossular.pdf
Allen F M, Buseck P R
Download am/vol73/AM73_568.pdf
American Mineralogist 73 (1988) 568-584
XRD, FTIR, and TEM studies of optically anisotropic grossular garnets
Sample: after heating
Note: Data was obtained from the ICSD
_database_code_amcsd 0001148
11.837 11.840 11.836 90.01 89.98 90 I-1
atom     x     y      z occ  Uiso
Ca1   .125     0    .25 .85 .0076
Fe1   .125     0    .25 .15 .0076
Ca2  .6249     0    .25 .86 .0075
Fe2  .6249     0    .25 .14 .0075
Ca3  .0001 .2499  .1251 .84 .0076
Fe3  .0001 .2499  .1251 .16 .0076
Ca4     .5   .75  .1251 .81 .0078
Fe4     .5   .75  .1251 .19 .0078
Ca5    .25  .125  .0001 .78 .0078
Fe5    .25  .125  .0001 .22 .0078
Ca6    .25  .625  .0001 .81 .0076
Fe6    .25  .625  .0001 .19 .0076
Al1      0     0      0 .88 .0064
Fe7      0     0      0 .12 .0064
Al2     .5     0      0 .87 .0067
Fe8     .5     0      0 .13 .0067
Al3    .25   .25    .25  .9 .0061
Fe9    .25   .25    .25  .1 .0061
Al4    .75   .25    .25 .91 .0061
Fe10   .75   .25    .25 .09 .0061
Al5      0    .5      0 .87 .0068
Fe11     0    .5      0 .13 .0068
Al6     .5    .5      0  .9  .006
Fe12    .5    .5      0  .1  .006
Al7    .25   .75    .25 .89 .0061
Fe13   .25   .75    .25 .11 .0061
Al8    .75   .75    .25  .9 .0057
Fe14   .75   .75    .25  .1 .0057
Si1  .3751     0    .25      .006
Si2  .8751     0  .2501      .006
Si3  .0001 .7499  .1251      .006
Si4  .5001 .2499  .1251      .006
Si5    .25 .3751 -.0001     .0058
Si6  .7501  .125  .0001     .0058
O1   .5384 .5457  .1516     .0078
O2   .0382 .4544  .1515     .0075
O3   .9017 .2957  .2878     .0079
O4   .4017 .7042  .2883     .0081
O5   .6516 .0382  .0457     .0077
O6   .1516 .9619  .0461     .0081
O7   .7041 .7119  .0981     .0081
O8   .2042 .2882  .0982     .0083
O9   .0458 .6515  .0384     .0079
O10   .546 .3484  .0383     .0076
O11  .2118 .5985  .2041     .0076
O12  .7116 .4014  .2041     .0078
O13  .5382 .4541  .3482     .0082
O14   .038 .5458  .3483      .008
O15  .0983 .2043  .2879     .0082
O16  .5983 .7958  .2878      .008
O17  .8483 .5383  .0454     .0082
O18  .3481 .4618  .0456      .008
O19  .2957 .7883  .0984     .0084
O20  .7958 .2118  .0983     .0079
O21  .4542 .1515  .0381     .0081
O22  .9542 .8484   .038      .008
O23  .7115 .5984  .2958     .0074
O24  .2119 .4016  .2959     .0078
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Colusite
Download hom/colusite.pdf
Spry P G, Merlino S, Wang S, Zhang X, Buseck P R
Download am/vol79/AM79_750.pdf
American Mineralogist 79 (1994) 750-762
New occurrences and refined crystal chemistry of colusite, with comparisons to
arsenosulvanite
Sample: Sn-rich, crystal 2
_database_code_amcsd 0001671
10.621 10.621 10.621 90 90 90 P-43n
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V        0     0     0      .0096  .0096  .0096      0      0      0
Cu1  .2570     0     0      .0124  .0152  .0257      0      0  .0050
Cu2  .2495 .2495 .2495      .0264  .0264  .0264  .0012  .0012  .0012
Cu3    .25     0    .5      .0112  .0285  .0285      0      0      0
As     .25    .5     0 .64  .0173  .0066  .0066      0      0      0
Sn     .25    .5     0 .36  .0173  .0066  .0066      0      0      0
S1   .1192 .1192 .1192      .0186  .0186  .0186 -.0015 -.0015 -.0015
S2   .3704 .3734 .1220      .0140  .0061  .0207 -.0020  .0001 -.0004
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Arsenosulvanite
Download hom/arsenosulvanite.pdf
Spry P G, Merlino S, Wang S, Zhang X, Buseck P R
Download am/vol79/AM79_750.pdf
American Mineralogist 79 (1994) 750-762
New occurrences and refined crystal chemistry of colusite, with comparisons to
arsenosulvanite
Sample: Sn-poor, crystal 1
_database_code_amcsd 0001672
10.538 10.538 10.538 90 90 90 P-43n
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V        0     0     0       .0079  .0079  .0079      0      0      0
Cu1  .2592     0     0       .0136  .0228  .0191      0      0 -.0047
Cu2  .2513 .2513 .2513 .735  .0194  .0194  .0194  .0012  .0012  .0012
Cu3    .25     0    .5       .0262  .0269  .0269      0      0      0
As     .25    .5     0       .0064  .0077  .0077      0      0      0
S1   .1209 .1209 .1209       .0088  .0088  .0088 -.0004 -.0004 -.0004
S2   .3655 .3742 .1208       .0286  .0090  .0144  .0065 -.0065 -.0008
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Kanemite
Download hom/kanemite.pdf
Garvie L A J, Devouard B, Groy T L, Camara F, Buseck P R
Download am/vol84/AM84_1170.pdf
American Mineralogist 84 (1999) 1170-1175
Crystal structure of kanemite, NaHSi2O5.3H2O, from the Aris phonolite, Namibia
_database_code_amcsd 0002274
4.946 20.502 7.275 90 90 90 Pbcn
atom      x     y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si    .0497 .2925  .0391       .0010  .0018  .0011  .0000  .0001  .0002
Na       .5 .5115   -.25       .0034  .0029  .0025      0  .0000      0
O1        0 .3128    .25       .0033  .0042  .0014      0  .0004      0
O2    .0042 .3571 -.0790       .0031  .0023  .0014  .0003  .0000  .0003
O3   -.1438 .2326 -.0181       .0011  .0025  .0043 -.0008 -.0001 -.0001
O4    .4876 .5754  .0267       .0037  .0023  .0039 -.0002  .0001 -.0001
O5        0 .5411   -.25       .0029  .0060  .0111      0  .0003      0
H2A   .0193 .3795 -.1989 .036
H4A   .6450 .4020 -.0510 .065
H4B   .3640 .4060 -.0430 .085
H5A   .0067 .5071 -.3347 .170
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Antigorite-M
 
Dodony I, Posfai M, Buseck P R
 
American Mineralogist 87 (2002) 1443-1457
Revised structure models for antigorite: An HRTEM study
Note: n = 14
_database_code_amcsd 0019082
35.02 9.23 7.27 90 90.0 90 Pm
atom       x      y       z
Mg1   .06768 .50000  .56156
Mg2   .00468 .00000  .52401
Mg3   .06783 .83365  .56167
Mg4   .00482 .33365  .52417
Mg5   .22438 .50000  .62958
Mg6   .14579 .00000  .60828
Mg7   .22452 .83365  .62960
Mg8   .14594 .33365  .60835
Mg9   .38155 .50000  .59563
Mg10  .30308 .00000  .62536
Mg11  .38170 .83365  .59555
Mg12  .30323 .33365  .62533
Mg13  .45942 .00000  .54054
Mg14  .45957 .33365  .54041
Mg15  .93232 .00000  .47145
Mg16  .93217 .33365  .47134
Mg17  .77562 .00000  .40343
Mg18  .85421 .50000  .42473
Mg19  .77548 .33365  .40341
Mg20  .85406 .83365  .42466
Mg21  .61845 .00000  .43738
Mg22  .69692 .50000  .40765
Mg23  .61830 .33365  .43746
Mg24  .69677 .83365  .40768
Mg25  .54058 .50000  .49247
Mg26  .54043 .83365  .49260
Si1   .10469 .66667  .19094
Si2   .03250 .16667  .13184
Si3   .39674 .66667  .19094
Si4   .32389 .16667  .22651
Si5   .25071 .66667  .23838
Si6   .17753 .16667  .22651
Si7   .89531 .16667 -.15793
Si8   .96750 .66667 -.09883
Si9   .46893 .16667  .13184
Si10  .74929 .16667 -.20537
Si11  .82247 .66667 -.19350
Si12  .60326 .16667 -.15793
Si13  .67611 .66667 -.19350
Si14  .53107 .66667 -.09883
O1    .10826 .50000  .11234
O2    .03716 .00000  .05458
O3    .11567 .50000  .76270
O4    .03548 .00000  .70587
O5    .02288 .50000  .35797
O6    .09825 .00000  .41967
O7    .07061 .74565  .08471
O8    .03577 .66730  .70612
O9    .11597 .16730  .76286
O10   .09850 .66667  .41095
O11   .02325 .16667  .34935
O12  -.00001 .24565  .01480
O13   .25207 .50000  .15818
O14   .18000 .00000  .14693
O15   .27754 .50000  .79786
O16   .19649 .00000  .79341
O17   .17431 .50000  .45681
O18   .25071 .00000  .46921
O19   .21399 .74565  .15515
O20   .19678 .66730  .79348
O21   .27784 .16730  .79783
O22   .25071 .66667  .46041
O23   .17443 .16667  .44803
O24   .14205 .24565  .13156
O25   .39585 .50000  .11059
O26   .32412 .00000  .14605
O27   .43892 .50000  .72800
O28   .35848 .00000  .77602
O29   .32712 .50000  .45681
O30   .40318 .00000  .41967
O31   .35803 .74565  .13222
O32   .35877 .66730  .77589
O33   .43921 .16730  .72777
O34   .40293 .66667  .41095
O35   .32700 .16667  .44803
O36   .28609 .24565  .15537
O37   .46691 .00000  .05196
O38   .47854 .50000  .35797
O39   .47818 .16667  .34935
O40   .42948 .24565  .08580
O41   .89174 .00000 -.07933
O42   .96284 .50000 -.02156
O43   .88433 .00000  .27031
O44   .96452 .50000  .32715
O45   .97712 .00000  .67505
O46   .90175 .50000  .61334
O47   .92939 .24565 -.05169
O48   .96423 .16730  .32689
O49   .88403 .66730  .27015
O50   .90150 .16667 -.37794
O51   .97675 .66667 -.31633
O52   .74793 .00000 -.12517
O53   .82000 .50000 -.11392
O54   .72246 .00000  .23515
O55   .80351 .50000  .23960
O56   .82569 .00000  .57620
O67   .74929 .50000  .56380
O58   .78601 .24565 -.12214
O59   .80322 .16730  .23953
O60   .72216 .66730  .23518
O61   .74929 .16667 -.42740
O62   .82557 .66667 -.41502
O63   .85795 .74565 -.09855
O64   .60415 .00000 -.07758
O65   .67588 .50000 -.11304
O66   .56108 .00000  .30502
O67   .64152 .50000  .25699
O68   .67288 .00000  .57620
O69   .59682 .50000  .61334
O70   .64197 .24565 -.09920
O71   .64123 .16730  .25712
O72   .56079 .66730  .30524
O73   .59707 .16667 -.37794
O74   .67300 .66667 -.41502
O75   .71391 .74565 -.12236
O76   .53309 .50000 -.01895
O77   .52146 .00000  .67505
O78   .52182 .66667 -.31633
O79   .57052 .74565 -.05278
O80   .49988 .24565  .01669
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Antigorite-T
 
Dodony I, Posfai M, Buseck P R
 
American Mineralogist 87 (2002) 1443-1457
Revised structure models for antigorite: An HRTEM study
Note: n = 14
_database_code_amcsd 0019083
35.02 9.23 7.89 112.94 90 90 P1
atom      x       y      z
Mg1  .93232 03.1281 .43846
Mg2  .99532  .82533 .47601
Mg3  .93217  .64643 .43835
Mg4  .99518  .15893 .47585
Mg5  .77562  .29014 .37044
Mg6  .85421  .79724 .39174
Mg7  .77548  .62378 .37042
Mg8  .85406  .13087 .39167
Mg9  .61845  .30146 .40439
Mg10 .69692  .79155 .37466
Mg11 .61830  .63513 .40447
Mg12 .69677  .12521 .37469
Mg13 .54058  .81982 .45948
Mg14 .54043  .15351 .45961
Mg15 .06768  .84285 .52857
Mg16 .06783  .17654 .52868
Mg17 .22438  .86552 .59659
Mg18 .14579  .35843 .57529
Mg19 .38155  .85421 .56264
Mg20 .30308  .36412 .59237
Mg21 .22452  .19918 .59661
Mg22 .14594  .69210 .57536
Mg23 .38170  .18783 .56256
Mg24 .30323  .69776 .59234
Mg25 .45942  .33584 .50755
Mg26 .45957  .66945 .50742
Mg27 .93217  .97913 .43835
Mg28 .99518  .49163 .47585
Mg29 .77548  .95648 .37042
Mg30 .85406  .46357 .39167
Mg31 .61830  .96783 .40447
Mg32 .69677  .45791 .37469
Mg33 .54043  .48621 .45961
Mg34 .06783  .50924 .52868
Mg35 .22452  .53188 .59661
Mg36 .14594  .02480 .57536
Mg37 .38170  .52053 .56256
Mg38 .30323  .03046 .59234
Mg39 .45957  .00215 .50742
Si1  .89531  .26969 .80908
Si2  .96750  .12272 .86818
Si3  .74929  .58721 .76164
Si4  .82247  .09116 .77351
Si5  .60326  .60302 .80908
Si6  .67611  .09116 .77351
Si7  .53107  .12272 .86818
Si8  .10469  .21931 .15795
Si9  .03250  .69961 .09884
Si10 .25071  .23513 .20539
Si11 .17753  .73117 .19352
Si12 .39674  .21931 .15795
Si13 .32389  .73117 .19352
Si14 .46893  .69961 .09885
Si15 .89531  .26969 .80908
Si16 .96750  .78939 .86818
Si17 .74929  .25387 .76164
Si18 .82247  .75783 .77351
Si19 .60326  .26969 .80908
Si20 .67611  .75783 .77351
Si21 .53107  .78939 .86818
Si22 .10469  .88598 .15795
Si23 .03250  .36628 .09885
Si24 .25071  .90179 .20539
Si25 .17753  .39783 .19352
Si26 .39674  .88598 .15795
Si27 .32389  .39783 .19352
Si28 .46893  .36628 .09885
O1   .89174  .46255 .88768
O2   .96284  .98181 .94544
O3   .88433  .24577 .23732
O4   .96452  .76471 .29415
O5   .97712  .38068 .64205
O6   .90175  .86011 .58035
O7   .92939  .71741 .91531
O8   .96423  .43193 .29390
O9   .88403  .91301 .23716
O10  .90150  .52968 .58907
O11  .97675  .05022 .65067
O12  .00001  .24072 .98522
O13  .74793  .44727 .84184
O14  .82000  .95102 .85309
O15  .72246  .23405 .20216
O16  .80351  .73553 .20661
O17  .82569  .34773 .54321
O18  .74929  .84360 .53081
O19  .78601  .69393 .84487
O20  .80322  .40281 .20654
O21  .72216  .90136 .20219
O22  .74929  .51320 .53961
O23  .82557  .01732 .55199
O24  .85795  .20180 .86846
O25  .60415  .46314 .88943
O26  .67588  .95132 .85397
O27  .56108  .25733 .27202
O28  .64152  .74133 .22400
O29  .67288  .34773 .54321
O30  .59682  .86011 .58035
O31  .64197  .70158 .86780
O32  .64123  .40867 .22413
O33  .56079  .92471 .27225
O34  .59707  .52968 .58907
O35  .67300  .01732 .55199
O36  .71391  .19386 .84465
O37  .53309  .98268 .94806
O38  .52146  .38068 .64205
O39  .52182  .05022 .65067
O40  .57052  .21705 .91422
O41  .10826  .02644 .07935
O42  .03716  .50719 .02158
O43  .11567  .90990 .72971
O44  .03548  .39095 .67287
O45  .02288  .77499 .32497
O46  .09825  .29555 .38668
O47  .07061  .26288 .05171
O48  .03577  .05834 .67313
O49  .11597  .57725 .72987
O50  .09850  .95931 .37796
O51  .02325  .43878 .31635
O52  .25207  .04172 .12519
O53  .18000  .53797 .11394
O54  .27754  .92162 .76487
O55  .19649  .42014 .76042
O56  .17431  .80793 .42382
O57  .25071  .31207 .43622
O58  .21399  .28636 .12216
O59  .19678  .08746 .76049
O60  .27784  .58891 .76484
O61  .25071  .97580 .42742
O62  .17443  .47167 .41504
O63  .14205  .77850 .09857
O64  .39585  .02586 .07760
O65  .32412  .53768 .11306
O66  .43892  .89833 .69500
O67  .35848  .41434 .74303
O68  .32712  .80793 .42382
O69  .40318  .29555 .38668
O70  .35803  .27872 .09922
O71  .35877  .08159 .74290
O72  .43921  .56555 .69478
O73  .40293  .95931 .37796
O74  .32700  .47167 .41504
O75  .28609  .78644 .12238
O76  .46691  .50632 .01897
O77  .47854  .77499 .32497
O78  .47818  .43878 .31635
O79  .42948  .76325 .05280
O80  .50012  .24009 .98333
O81  .92939  .22611 .91531
O82  .96423  .09733 .29390
O83  .88403  .57841 .23716
O84  .90150  .19635 .58907
O85  .97675  .71688 .65067
O86  .00001  .74942 .98522
O87  .78601  .20263 .84487
O88  .80322  .06821 .20654
O89  .72216  .56676 .20219
O90  .74929  .17986 .53961
O91  .82557  .68399 .55199
O92  .85795  .71050 .86846
O93  .64197  .21028 .86780
O94  .64123  .07407 .22413
O95  .56079  .59011 .27225
O96  .59707  .19635 .58907
O97  .67300  .68399 .55199
O98  .71391  .70256 .84465
O99  .52182  .71688 .65067
O100 .57052  .72575 .91422
O101 .07061  .77158 .05171
O102 .03577  .72374 .67313
O103 .11597  .24265 .72987
O104 .09850  .62598 .37796
O105 .02325  .10545 .31635
O106 .21399  .79506 .12216
O107 .19678  .75286 .76049
O108 .27784  .25431 .76484
O109 .25071  .64247 .42742
O110 .17443  .13834 .41504
O111 .14205  .28720 .09857
O112 .35803  .78742 .09922
O113 .35877  .74699 .74290
O114 .43921  .23095 .69478
O115 .40293  .62598 .37796
O116 .32700  .13834 .41504
O117 .28609  .29514 .12238
O118 .47818  .10545 .31635
O119 .42948  .27195 .05280
O120 .50012  .74879 .98333
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Antigorite-T
 
Dodony I, Posfai M, Buseck P R
 
American Mineralogist 87 (2002) 1443-1457
Revised structure models for antigorite: An HRTEM study
Note: n = 17
_database_code_amcsd 0019084
43.50 9.23 7.27 90 92 84.75 P1
atom      x      y       z
Mg1  .44287 .02441  .32461
Mg2  .44297 .69072  .32449
Mg3  .44297 .35802  .32449
Mg4  .31936 .08617  .43602
Mg5  .38143 .55514  .39167
Mg6  .38153 .22144  .39159
Mg7  .31946 .75247  .43596
Mg8  .31946 .41977  .43596
Mg9  .38153 .88874  .39159
Mg10 .19403 .14884  .45612
Mg11 .25684 .61743  .45752
Mg12 .25694 .28373  .45750
Mg13 .19413 .81514  .45614
Mg14 .19413 .48244  .45614
Mg15 .25694 .95103  .45750
Mg16 .06825 .21173  .38470
Mg17 .13111 .68030  .43182
Mg18 .13121 .34660  .43188
Mg19 .06836 .87803  .38479
Mg20 .06836 .54533  .38479
Mg21 .13121 .01390  .43188
Mg22 .50548 .50138  .27486
Mg23 .50538 .83508  .27499
Mg24 .50538 .16778  .27499
Mg25 .62899 .43962  .16346
Mg26 .56692 .97066  .20780
Mg27 .56682 .30436  .20789
Mg28 .62889 .77332  .16351
Mg29 .62889 .10602  .16351
Mg30 .56682 .63706  .20789
Mg31 .81713 .17919  .16759
Mg32 .87999 .64776  .21468
Mg33 .87999 .98046  .21468
Mg34 .81713 .51189  .16759
Mg35 .00494 .25163  .37693
Mg36 .94272 .78274  .28460
Mg37 .94262 .11644  .28447
Mg38 .00484 .58533  .37677
Mg39 .00484 .91803  .37677
Mg40 .94262 .44914  .28447
Mg41 .75431 .37695  .14336
Mg42 .69151 .90836  .14196
Mg43 .69141 .24206  .14197
Mg44 .75421 .71065  .14333
Mg45 .75421 .04335  .14333
Mg46 .69141 .57476  .14197
Mg47 .88009 .31406  .21477
Mg48 .81723 .84549  .16765
Si1  .39091 .38373 -.00783
Si2  .44890 .85473 -.07920
Si3  .44890 .18807 -.07920
Si4  .39091 .71706 -.00783
Si5  .27196 .44321  .06937
Si6  .33148 .91345  .04156
Si7  .33148 .24678  .04156
Si8  .27196 .77654  .06937
Si9  .15209 .50314  .05947
Si10 .21211 .97314  .07534
Si11 .21211 .30647  .07534
Si12 .15209 .83648  .05947
Si13 .03224 .56308 -.03762
Si14 .09208 .03315  .02178
Si15 .09208 .36648  .02178
Si16 .03224 .89641 -.03762
Si17 .55734 .14212  .60726
Si18 .49935 .67111  .67863
Si19 .49935 .33778  .67863
Si20 .55734 .80878  .60726
Si21 .67629 .08263  .53006
Si22 .61677 .61240  .55787
Si23 .61677 .27906  .55787
Si24 .67629 .74930  .53006
Si25 .85616 .15936  .57765
Si26 .91601 .62943  .63704
Si27 .97552 .43301  .71798
Si28 .97552 .09968  .71798
Si29 .79615 .02270  .53996
Si30 .73614 .55271  .52409
Si31 .73614 .21937  .52409
Si32 .79615 .68937  .53996
Si33 .91601 .96277  .63704
Si34 .85616 .49269  .57765
O1   .00342 .49847 -.15486
O2   .00342 .98977 -.15486
O3   .39758 .38039 -.78634
O4   .45721 .85058 -.85971
O5   .44681 .02245 -.15926
O6   .38942 .55114 -.08828
O7   .42673 .53248  .48196
O8   .39795 .04688  .22243
O9   .45763 .51703  .14898
O10  .47412 .26292  .79971
O11  .41666 .79187 -.11955
O12  .42693 .86509  .48173
O13  .41666 .28317 -.11955
O14  .42693 .19969  .48173
O15  .45721 .18391 -.85971
O16  .39758 .71372 -.78634
O17  .27530 .44154 -.70696
O18  .33649 .91094 -.73555
O19  .33059 .08056 -.03905
O20  .27167 .61002 -.01119
O21  .36407 .06382  .54239
O22  .30083 .59544  .57970
O23  .27553 .10809  .30189
O24  .33679 .57746  .27327
O25  .35851 .32094 -.05992
O26  .29981 .85030 -.02178
O27  .36427 .39642  .54224
O28  .30103 .92804  .57962
O29  .29981 .34160 -.02178
O30  .35851 .81224 -.05992
O31  .30103 .26264  .57962
O32  .36427 .73102  .54224
O33  .33649 .24427 -.73555
O34  .27530 .77487 -.70696
O35  .15207 .50316 -.71714
O36  .21377 .97231 -.70082
O37  .21243 .13964 -.00494
O38  .15303 .66934 -.02032
O39  .23719 .12726  .59377
O40  .17332 .65920  .58456
O41  .15217 .16977  .29170
O42  .21393 .63889  .30804
O43  .24070 .37985 -.00522
O44  .18135 .90953 -.01029
O45  .23739 .45986  .59376
O46  .17352 .99180  .58463
O47  .18135 .40083 -.01029
O48  .24070 .87115 -.00522
O49  .17352 .32640  .58463
O50  .23739 .79446  .59376
O51  .21377 .30564 -.70082
O52  .15207 .83649 -.71714
O53  .02885 .56477 -.81695
O54  .09038 .03401 -.75589
O55  .09362 .19905 -.05729
O56  .03438 .72867 -.11575
O57  .10939 .19116  .55211
O58  .04558 .72307  .49650
O59  .09041 .70066  .25291
O60  .12193 .43925 -.03698
O61  .06258 .96892 -.08522
O62  .10959 .52376  .55225
O63  .04578 .05567  .49671
O64  .06258 .46022 -.08522
O65  .12193 .93055 -.03698
O66  .04578 .39027  .49671
O67  .10959 .85836  .55225
O68  .09038 .36734 -.75589
O69  .55066 .14545  .38577
O70  .49104 .67527  .45914
O71  .50144 .50340  .75869
O72  .55883 .97470  .68771
O73  .52162 .99331  .11752
O74  .55040 .47892  .37704
O75  .49071 .00876  .45049
O76  .53159 .73397  .71898
O77  .52142 .66071  .11774
O78  .53159 .24267  .71898
O79  .52142 .32611  .11774
O80  .49104 .34193  .45914
O81  .55066 .81212  .38577
O82  .67295 .08431  .30639
O83  .61175 .61491  .33498
O84  .61766 .44529  .63848
O85  .67657 .91583  .61062
O86  .58428 .46198  .05708
O87  .64751 .93036  .01978
O88  .67282 .41770  .29758
O89  .61156 .94834  .32620
O90  .58973 .20490  .65935
O91  .64844 .67555  .62121
O92  .58408 .12938  .05723
O93  .64731 .59776  .01986
O94  .64844 .18425  .62121
O95  .58973 .71360  .65935
O96  .64731 .26316  .01986
O97  .58408 .79478  .05723
O98  .61175 .28157  .33498
O99  .67295 .75097  .30639
O100 .79618 .02269  .31657
O101 .73448 .55354  .30025
O102 .73582 .38620  .60437
O103 .79522 .85650  .61975
O104 .77503 .86660  .01491
O105 .79618 .35602  .30777
O106 .73441 .88690  .29143
O107 .70755 .14599  .60465
O108 .76689 .61631  .60972
O109 .77483 .53400  .01484
O110 .76689 .12501  .60972
O111 .70755 .65469  .60465
O112 .77483 .19940  .01484
O113 .73448 .22020  .30025
O114 .79618 .68935  .31657
O115 .91939 .96107  .41638
O116 .85787 .49184  .35532
O117 .85463 .32679  .65672
O118 .91387 .79717  .71518
O119 .83896 .33463  .04736
O120 .90277 .80272  .10297
O121 .91953 .29434  .40769
O122 .85794 .82514  .34656
O123 .82632 .08660  .63641
O124 .88566 .55692  .68465
O125 .83875 .00203  .04722
O126 .90256 .47012  .10276
O127 .88566 .06562  .68465
O128 .82632 .59530  .63641
O129 .90256 .13552  .10276
O130 .83875 .66743  .04722
O131 .85787 .15850  .35532
O132 .91939 .62774  .41638
O133 .98058 .43048  .49959
O134 .97279 .26771  .79497
O135 .96628 .27096  .18159
O136 .98078 .76371  .49099
O137 .94476 .02738  .75429
O138 .96608 .93836  .18131
O139 .94476 .53608  .75429
O140 .96608 .60376  .18131
O141 .98058 .09715  .49959
O142 .02885 .89810 -.81695
O143 .02940 .23944  .18618
O144 .47417 .77138  .79993
O145 .71116 .39853  .00571
O146 .71095 .06593  .00571
O147 .71095 .73133  .00571
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Tuperssuatsiaite
Download hom/tuperssuatsiaite.pdf
Camara F, Garvie L A J, Devouard B, Groy T L, Buseck P R
Download am/vol87/AM87_1458.pdf
American Mineralogist 87 (2002) 1458-1463
The structure of Mn-tuperssuatsiaite, a palygorskite-related mineral
_database_code_amcsd 0002916
14.034 17.841 5.265 90 103.67 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)
Si1  .2974 .4158  .0366     .016   .019   .013   .016  -.003   .006      0
Si2  .2962 .3327  .5301     .017   .022   .016   .013  -.005   .005  -.001
FeM1    .5    .5      0 .43 .014   .021   .011   .013      0   .007      0
MnM1    .5    .5      0 .57 .014   .021   .011   .013      0   .007      0
FeM2    .5 .4095     .5 .33 .015   .015   .018   .013      0   .003      0
MnM2    .5 .4095     .5 .67 .015   .015   .018   .013      0   .003      0
NaM3    .5 .2970      0 .94 .029   .030   .032   .021      0  -.002      0
O1   .4154 .4164  .1216     .017   .019   .017   .017  -.001   .009  -.002
O2   .4120 .3333  .5920     .022   .025   .026   .016   .001   .008  -.001
O3     .25   .25     .5     .031   .046   .019   .030  -.013   .013      0
OH4  .5699    .5  .3767     .020   .027   .015   .018      0   .006      0
O5   .2539    .5 -.0055     .022   .021   .013   .031      0   .002      0
O6   .2515 .3766  .2581     .021   .018   .027   .021      0   .009   .002
O7   .2563 .3716  .7655     .023   .021   .023   .025  -.006   .007  -.004
Wat8 .4291 .2048  .2070     .103   .095   .112   .115  -.060   .051  -.027
O9   .5560     0  .2900     .500
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Protoanthophyllite
 
Konishi H, Groy T L, Dodony I, Miyawaki R, Matsubara S, Buseck P R
Download am/vol88/AM88_1718.pdf
American Mineralogist 88 (2003) 1718-1723
Crystal structure of protoanthophyllite: A new mineral from the Takese ultramafic
complex, Japan
_database_code_amcsd 0003184
9.3553 17.9308 5.3117 90 90 90 Pnmn
atom      x      y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1      0 .08724     .5 .9788  .0067  .0087  .0048  .0068   .000 -.0002   .000
FeM1      0 .08724     .5 .0212  .0067  .0087  .0048  .0068   .000 -.0002   .000
MgM2      0 .17748      0        .0066  .0067  .0064  .0068   .000  .0003   .000
MgM3      0      0      0 .9749  .0083  .0092  .0074  .0083   .000 -.0012   .000
FeM3      0      0      0 .0251  .0083  .0092  .0074  .0083   .000 -.0012   .000
MgM4      0 .25991     .5 .7226  .0085  .0096  .0090  .0070   .000 -.0020   .000
FeM4      0 .25991     .5 .2773  .0085  .0096  .0090  .0070   .000 -.0020   .000
SiT1 .28464 .08483 .17327 .9971 .00548  .0052  .0053  .0060 -.0003 -.0001  .0003
AlT1 .28464 .08483 .17327 .0040 .00548  .0052  .0053  .0060 -.0003 -.0001  .0003
SiT2 .29399 .17095 .67034 .9928 .00632  .0058  .0065  .0066 -.0009  .0001 -.0001
AlT2 .29399 .17095 .67034 .0080 .00632  .0058  .0065  .0066 -.0009  .0001 -.0001
O1   .11279 .08668  .1666        .0084  .0090  .0081  .0083  .0007  .0010 -.0003
O2   .12137 .17464  .6699        .0091  .0116  .0072  .0083 -.0009 -.0005  .0002
O3    .1128      0  .6656        .0090  .0076  .0089  .0104   .000  .0004   .000
O4    .1211 .25265  .1834        .0093  .0116  .0064  .0099 -.0022  .0005 -.0001
O5   .34360 .11987  .4330        .0118  .0101  .0138  .0115  .0005 -.0016 -.0051
O6   .34888 .13244  .9374        .0122  .0088  .0151  .0125 -.0005 -.0001  .0049
O7    .3414      0  .1502        .0102  .0068  .0079  .0158   .000  .0019   .000
H      .225      0   .682         .036
NaA      .5      0     .5  .048    .05
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CaGe2O5
 
Nemeth P, Leinenweber K, Groy T L, Buseck P R
Download am/vol92/AM92_441.pdf
American Mineralogist 92 (2007) 441-443
A new high-pressure CaGe2O5 polymorph with 5- and 6-coordinated germanium
_database_code_amcsd 0004283
7.306 8.268 5.714 90 90 90 Pbam
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .1355 .66590     .5 .0062  .0069  .0058  .0059  .0006   .000   .000
Ge1       0      0 .25331 .0045  .0055  .0045  .0036 -.0001   .000   .000
Ge2  .89175 .64576      0 .0045  .0045  .0048  .0041 -.0001   .000   .000
O1    .1055  .2076  .2389 .0066  .0105  .0052  .0041 -.0009 -.0001  .0013
O2        0     .5  .2071 .0074   .009   .008   .005  .0019   .000   .000
O3    .1567  .9446     .5 .0060   .006   .008   .004  .0010   .000   .000
O4    .6564  .5719      0 .0064   .006   .009   .004 -.0008   .000   .000
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CaGe2O5
 
Nestola F, Nemeth P, Angel R J, Buseck P R
Download am/vol93/AM93_1424.pdf
American Mineralogist 93 (2008) 1424-1428
Equation of state and crystal structure of a new germanate post-titanite phase
Locality: synthetic
Note: pressure = 8.6 GPa
_database_code_amcsd 0004635
7.1236 8.1912 5.6468 90 90 90 Pbam
atom     x      y     z  Uiso
Ca   .1313  .6663    .5 .0053
Ge1      0      0 .2543 .0044
Ge2  .8918  .6468     0 .0039
O1   .1087  .2079  .243  .005
O2       0     .5  .204  .005
O3    .161  .9439    .5  .005
O4    .655   .575     0  .005
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Neltnerite
Download hom/neltnerite.pdf
de Villiers J P R, Dobson S M, Buseck P R
 
European Journal of Mineralogy 3 (1991) 567-573
Refinement of the crystal structure of neltnerite,
a member of the bixbyite-braunite group of minerals
_database_code_amcsd 0006420
9.468 9.468 18.862 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaM1     0   1/4  .125 .95 .0053  .0050  .0050  .0059 -.0009      0      0
MnM1     0   1/4  .125 .05 .0053  .0050  .0050  .0059 -.0009      0      0
MnM2     0     0     0     .0045  .0044  .0047  .0043 -.0015 -.0010 -.0001
MnM3 .0283     0   1/4     .0048  .0037  .0052  .0055      0      0  .0014
MnM4 .2375 .4875  .125     .0045  .0045  .0045  .0044 -.0011  .0003 -.0003
Si       0   1/4  .375     .0044  .0037  .0037  .0058      0      0      0
O1   .1566 .3642 .0531     .0064  .0071  .0048  .0074 -.0012  .0014 -.0008
O2   .1422 .0791 .0564     .0052  .0054  .0054  .0048 -.0014 -.0012 -.0001
O3   .4212 .1355 .0748     .0069  .0070  .0074  .0064 -.0009 -.0012 -.0018
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Priderite
Download hom/priderite.pdf
Post J E, Von Dreele R B, Buseck P R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=38&spage=1056
Acta Crystallographica B38 (1982) 1056-1065
Symmetry and cation displacements in hollandites:
structure refinements of hollandite, cryptomelane and priderite
Locality: West Kimberley, Australia
Note: Anisotropic displacement factors from ICSD
_database_code_amcsd 0009757
10.139 10.139 2.9664 90 90 90 I4/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)
K         0      0 .03 .33  .026 .0214  .0214   .036      0      0      0
Ba        0      0 .18 .05  .024  .013   .013   .076      0      0      0
Na        0      0  .5 .02   .01
Ti4+ .85138 .33235   0 .84 .0076 .0078  .0099  .0059      0      0 -.0017
Fe3+ .85138 .33235   0 .13 .0076 .0078  .0099  .0059      0      0 -.0017
Mg   .85138 .33235   0 .03 .0076 .0078  .0099  .0059      0      0 -.0017
O1   .65498 .29604   0     .0062 .0059  .0064  .0063      0      0 -.0001
O2   .04076 .33441   0     .0068 .0046  .0104  .0067      0      0 -.0001
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Cryptomelane
Download hom/cryptomelane.pdf
Post J E, Von Dreele R B, Buseck P R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=38&spage=1056
Acta Crystallographica B38 (1982) 1056-1065
Symmetry and cation displacements in hollandites:
structure refinements of hollandite, cryptomelane and priderite
Locality: Chindwara, India
Note: -1M polytype
Note: Anisotropic displacement factors from ICSD
_database_code_amcsd 0009758
9.956 2.8705 9.706 90 90.95 90 I2/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)
K          0    0      0 .65  .026   .017   .072   .015      0  .0015      0
Na         0   .5      0 .11   .03   .023   .045   .019      0   .019      0
Sr         0 .185      0 .04   .02   .013   .045   .008      0   .000      0
Mn4+1 .85145    0 .33185 .79 .0044  .0056  .0029  .0055      0  .0007      0
Mn3+1 .85145    0 .33185 .15 .0044  .0056  .0029  .0055      0  .0007      0
Fe1   .85145    0 .33185 .04 .0044  .0056  .0029  .0055      0  .0007      0
Al1   .85145    0 .33185 .02 .0044  .0056  .0029  .0055      0  .0007      0
Mn4+2 .33546    0 .15305 .79 .0043  .0060  .0028  .0051      0  .0017      0
Mn3+2 .33546    0 .15305 .15 .0043  .0060  .0028  .0051      0  .0017      0
Fe2   .33546    0 .15305 .04 .0043  .0060  .0028  .0051      0  .0017      0
Al2   .33546    0 .15305 .02 .0043  .0060  .0028  .0051      0  .0017      0
O1     .6572    0  .3019     .0068  .0094  .0049  .0072      0  .0021      0
O2     .6561    0  .0420     .0070  .0123  .0050  .0058      0  .0012      0
O3     .2947    0  .3499     .0068  .0082  .0049  .0078      0  .0013      0
O4     .0423    0  .3249     .0072  .0064  .0047  .0126      0  .0007      0
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Hollandite
Download hom/hollandite.pdf
Post J E, Von Dreele R B, Buseck P R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=38&spage=1056
Acta Crystallographica B38 (1982) 1056-1065
Symmetry and cation displacements in hollandites:
structure refinements of hollandite, cryptomelane and priderite
Locality: Stuor Njuoskes, Sweden
Note: Anisotropic displacement factors from ICSD
_database_code_amcsd 0009759
10.026 2.8782 9.729 90 91.03 90 I2/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)
Ba         0    0      0 .34  .014  .0137   .020  .0144  .0000      0      0
Pb         0 .202      0 .04  .036   .031   .059   .029  .0006      0      0
Mn4+1 .85183    0 .33266 .75 .0049  .0063  .0026  .0074 -.0001      0      0
Mn3+1 .85183    0 .33266 .06 .0049  .0063  .0026  .0074 -.0001      0      0
Fe1   .85183    0 .33266 .16 .0049  .0063  .0026  .0074 -.0001      0      0
Al1   .85183    0 .33266 .03 .0049  .0063  .0026  .0074 -.0001      0      0
Mn4+2 .33670    0 .15345 .75 .0050  .0071  .0028  .0064  .0006      0      0
Mn3+2 .33670    0 .15345 .06 .0050  .0071  .0028  .0064  .0006      0      0
Fe2   .33670    0 .15345 .16 .0050  .0071  .0028  .0064  .0006      0      0
Al2   .33670    0 .15345 .03 .0050  .0071  .0028  .0064  .0006      0      0
O1     .6583    0  .3022     .0088  .0100  .0071  .0091  .0000      0      0
O2     .6552    0  .0414     .0084  .0128  .0056  .0080  .0006      0      0
O3     .2940    0  .3502     .0088  .0092  .0074  .0096 -.0003      0      0
O4     .0415    0  .3222     .0079  .0068  .0053  .0133  .0009      0      0
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Total number of retrieved datasets: 16
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