American Mineralogist Crystal Structure Database

18 matching records for this search.

Bastnasite-(Ce)
Download hom/bastnasitece.pdf
Donnay G, Donnay J D H
Download am/vol38/AM38_932.pdf
American Mineralogist 38 (1953) 932-963
The crystallography of bastnaesite, parasite, roentgenite, and synchisite
_database_code_amcsd 0000059
7.16 7.16 9.79 90 90 120 P-62c
atom    x    y    z
Ce    1/3    0    0
C    .245  1/3  .25
O1   .067  1/3  .25
O2    1/3  1/3 .138
F1      0    0    0
F2    1/3  2/3    0
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Parisite-(Ce)
Download hom/parisitece.pdf
Donnay G, Donnay J D H
Download am/vol38/AM38_932.pdf
American Mineralogist 38 (1953) 932-963
The crystallography of bastnaesite, parasite, roentgenite, and synchisite
_database_code_amcsd 0000060
7.12 7.12 84.1 90 90 120 R3
atom    x    y    z
Ce1   1/3    0    0
Ce2   1/3    0 .108
Ce3   1/3    0 .167
Ce4   1/3    0 .275
Ca1   1/3    0 .054
Ca2   1/3    0 .221
C1   .245  1/3 .138
C2   .245  1/3 .304
O1   .067  1/3 .138
O2   .067  1/3 .304
O3    1/3  1/3 .124
O4    1/3  1/3 .151
O5    1/3  1/3 .291
O6    1/3  1/3 .317
F1      0    0    0
F2      0    0  1/3
F3      0    0  2/3
F4      0    0 .108
F5      0    0 .441
F6      0    0 .775
F7      0    0 .167
F8      0    0   .5
F9      0    0 .834
F10     0    0 .275
F11     0    0 .608
F12     0    0 .942
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Rontgenite-(Ce)
Download hom/rontgenitece.pdf
Donnay G, Donnay J D H
Download am/vol38/AM38_932.pdf
American Mineralogist 38 (1953) 932-963
The crystallography of bastnaesite, parasite, roentgenite, and synchisite
_database_code_amcsd 0000061
7.13 7.13 69.4 90 90 120 R3
atom    x    y    z
Ce1   1/3    0    0
Ce2   1/3    0 .131
Ce3   1/3    0 .263
Ca1   1/3    0 .066
Ca2   1/3    0 .197
C    .245  1/3 .298
O1   .067  1/3 .298
O2    1/3  1/3 .282
O3    1/3  1/3 .314
F1      0    0    0
F2      0    0  1/3
F3      0    0  2/3
F4      0    0 .131
F5      0    0 .464
F6      0    0 .798
F7      0    0 .263
F8      0    0 .596
F9      0    0 .930
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Nepheline
Download hom/nepheline.pdf
Buerger M J, Klein G E, Donnay G
Download am/vol39/AM39_805.pdf
American Mineralogist 39 (1954) 805-818
Determination of the crystal structure of nepheline
_database_code_amcsd 0000067
10.01 10.01 8.405 90 90 120 P6_3
atom     x     y   z
K        0     0   0
Na   .0080 .4320   0
Si1    1/3   2/3 .82
Al1    1/3   2/3 .18
Si2  .0920 .3300 1/3
Al2  .0920 .3300 2/3
O1     1/3   2/3   0
O2   .0200 .3300  .5
O3   .1800    .5 .75
O4   .1700 .5300 .25
O5   .2300 .2800 .25
O6   .2300 .2800 .75
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Digenite
Download hom/digenite.pdf
Donnay G, Donnay J D H, Kullerud G
Download am/vol43/AM43_228.pdf
American Mineralogist 43 (1958) 228-242
Crystal and twin structure of digenite, Cu9S5
_database_code_amcsd 0000082
16.16 16.16 16.16 13.93 13.93 13.93 R-3m
atom     x     y     z
Cu      .5    .5    .5
Cu     .06   .06   .06
Cu    -.06  -.06  -.06
Cu    .133  .133  .133
Cu   -.133 -.133 -.133
Cu     .25   .25   .25
Cu    -.25  -.25  -.25
Cu     .35   .35   .35
Cu    -.35  -.35  -.35
S        0     0     0
S       .2    .2    .2
S      -.2   -.2   -.2
S       .4    .4    .4
S      -.4   -.4   -.4
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Orthoclase
Download hom/orthoclase.pdf
Prince E, Donnay G, Martin R F
Download am/vol58/AM58_500.pdf
American Mineralogist 58 (1973) 500-507
Neutron diffraction refinement of an ordered orthoclase structure
Locality:  Himalaya mine, California, USA
_database_code_amcsd 0000320
8.5632 12.963 7.2099 90 116.073 90 C2/m
atom      x     y     z occ  U(1,1)  U(2,2)  U(3,3)   U(1,2)  U(1,3)   U(2,3)
Si1   .0095 .1842 .2247  .5 .017478 .012538 .011905 -.002913 .007472 -.001900
Al1   .0095 .1842 .2247  .5 .017478 .012538 .011905 -.002913 .007472 -.001900
Si2   .7085 .1176 .3446     .017478 .012032 .013932  .000253 .006966  .000380
K     .2840     0 .1388 .86 .018998 .030396 .025330        0 .006586        0
Na    .2840     0 .1388 .10 .018998 .030396 .025330        0 .006586        0
OA(1)     0 .1451     0     .026977 .019504 .023810        0 .012032        0
OA(2) .6365     0 .2853     .024570 .012285 .019378        0 .004179        0
OB    .8256 .1459 .2279     .027610 .031030 .028243 -.003040 .018618  .002026
OC    .0353 .3118 .2599     .021024 .017731 .022164 -.003800 .008106 -.004559
OD    .1818 .1252 .4080     .024190 .020264 .012665  .001773 .002913  .001646
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Schorl
Download hom/schorl.pdf
Fortier S, Donnay G
Download cm/vol13/CM13_173.pdf
The Canadian Mineralogist 13 (1975) 173-177
Schorl refinement showing composition dependence of the tourmaline structure
Locality: Andreasberg, Harz, Lower Saxony, Germany
_database_code_amcsd 0005111
15.992 15.992 7.190 90 90 120 R3m
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX       0      0 .22353 .88  .0226  .0226  .0275  .0113      0      0
CaX       0      0 .22353 .11  .0226  .0226  .0275  .0113      0      0
KX        0      0 .22353 .01  .0226  .0226  .0275  .0113      0      0
FeY  .12566 .06283 .62792 .69  .0046  .0046  .0107  .0011  .0016 -.0016
AlY  .12566 .06283 .62792 .15  .0046  .0046  .0107  .0011  .0016 -.0016
MgY  .12566 .06283 .62792 .04  .0046  .0046  .0107  .0011  .0016 -.0016
CaY  .12566 .06283 .62792 .02  .0046  .0046  .0107  .0011  .0016 -.0016
TiY  .12566 .06283 .62792 .02  .0046  .0046  .0107  .0011  .0016 -.0016
LiY  .12566 .06283 .62792 .02  .0046  .0046  .0107  .0011  .0016 -.0016
MnY  .12566 .06283 .62792 .01  .0046  .0046  .0107  .0011  .0016 -.0016
AlZ  .29883 .26171 .61158 .94  .0034  .0038  .0044  .0016  .0001  .0007
FeZ  .29883 .26171 .61158 .06  .0034  .0038  .0044  .0016  .0001  .0007
SiT  .19177 .18986      0      .0034  .0031  .0052  .0016 -.0002 -.0005
B    .11029 .22058 .45461      .0043  .0043  .0081  .0021  .0007  .0007
OH1       0      0 .78366      .0514  .0514  .0087  .0257      0      0
O2   .06154 .12308 .48301      .0165  .0165  .0128  .0147  .0006 -.0006
OH3  .27060 .13530 .51146      .0104  .0104  .0067  .0019 -.0009  .0009
O4   .09278 .18556 .06907      .0054  .0054  .0086 -.0007 -.0006  .0006
O5   .18566 .09283 .09037      .0058  .0058  .0086 -.0002 -.0005  .0005
O6   .19772 .18787 .77785      .0080  .0083  .0049  .0041  .0002 -.0007
O7   .28462 .28518 .07966      .0054  .0045  .0077  .0010 -.0011 -.0011
O8   .20985 .27048 .44247      .0042  .0094  .0112  .0035  .0012  .0027
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Maricite
Download hom/maricite.pdf
Le Page Y, Donnay G
Download cm/vol15/CM15_518.pdf
The Canadian Mineralogist 15 (1977) 518-521
The crystal structure of the new mineral maricite, NaFePO4
_database_code_amcsd 0005143
6.861 8.987 5.045 90 90 90 Pmnb
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na     .25 .8508 .5305       .016   .012   .011      0      0   .000
Fe       0     0     0 .90  .0087  .0064  .0082  .0022 -.0031 -.0040
Mn       0     0     0 .06  .0087  .0064  .0082  .0022 -.0031 -.0040
Mg       0     0     0 .03  .0087  .0064  .0082  .0022 -.0031 -.0040
Ca       0     0     0 .01  .0087  .0064  .0082  .0022 -.0031 -.0040
P      .25 .1760 .4640      .0064  .0029  .0037      0      0 -.0001
O1     .25 .1164 .7521       .014  .0065  .0071      0      0   .002
O2     .25 .3492 .4557       .009   .003   .010      0      0   .001
O3   .0692 .1213 .3174       .008   .010   .010   .002  -.001  -.004
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Scapolite
 
Peterson R C, Donnay G, Le Page Y
Download cm/vol17/CM17_53.pdf
The Canadian Mineralogist 17 (1979) 53-61
Sulfate disorder in scapolite
_database_code_amcsd 0005159
12.158 12.158 7.573 90 90 90 I4/m
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .35783 .28298     .5 .73  .0124  .0162  .0351  .0039      0      0
Na   .35783 .28298     .5 .23  .0124  .0162  .0351  .0039      0      0
Si   .33916 .40831      0 .59  .0049  .0062  .0096 -.0017      0      0
Al   .66023 .91311 .79306 .41  .0078  .0077  .0066 -.0012  .0001  .0007
O1   .45805  .3481      0      .0092  .0161  .0226  .0011      0      0
O2    .6867 .87309      0      .0204  .0131  .0105  .0049      0      0
O3   .34942 .94961  .7928      .0195  .0169  .0178 -.0001 -.0003 -.0045
O5   .26668 .36560  .8261      .0022  .0152  .0308  .0046 -.0165 -.0040
O7     .507   .385     .5 .16  .0020  .0035  .0060 -.0197      0      0
O8     .602   .533     .5 .16  .0040  .0160  .0060 -.0140      0      0
O9     .415   .535     .5 .16  .0070  .0080  .0012  .0050      0      0
O10   .5996  .5177   .606 .04  .0320  .0360  .0430 -.0020 -.0170 -.0040
C     .4925  .5130     .5 .17
S        .5     .5     .5 .29  .0214  .0214  .0194      0      0      0
Cl       .5     .5     .5 .03  .0214  .0214  .0194      0      0      0
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Zincite
Download hom/zincite.pdf
Kihara K, Donnay G
Download cm/vol23/CM23_647.pdf
The Canadian Mineralogist 23 (1985) 647-654
Anharmonic thermal vibrations in ZnO
Model: 2-c, at T = 293 K
_database_code_amcsd 0005203
3.2494 3.2494 5.2038 90 90 120 P6_3mc
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn   1/3 2/3     0  .0182  .0182  .0054  .0091      0      0
O    1/3 2/3 .3821  .0181  .0181  .0054 .00905      0      0
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Zincite
Download hom/zincite.pdf
Kihara K, Donnay G
Download cm/vol23/CM23_647.pdf
The Canadian Mineralogist 23 (1985) 647-654
Anharmonic thermal vibrations in ZnO
Model: 2-c, at T = 473 K
_database_code_amcsd 0005204
3.2533 3.2533 5.2073 90 90 120 P6_3mc
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn   1/3 2/3     0  .0280  .0280  .0083  .0140      0      0
O    1/3 2/3 .3820  .0261  .0261  .0076 .01305      0      0
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Zincite
Download hom/zincite.pdf
Kihara K, Donnay G
Download cm/vol23/CM23_647.pdf
The Canadian Mineralogist 23 (1985) 647-654
Anharmonic thermal vibrations in ZnO
Model: 3-c, at T = 293 K
_database_code_amcsd 0005205
3.2494 3.2494 5.2038 90 90 120 P6_3mc
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn   1/3 2/3     0  .0183  .0183  .0054 .00915      0      0
O    1/3 2/3 .3830  .0182  .0182  .0054  .0091      0      0
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Zincite
Download hom/zincite.pdf
Kihara K, Donnay G
Download cm/vol23/CM23_647.pdf
The Canadian Mineralogist 23 (1985) 647-654
Anharmonic thermal vibrations in ZnO
Model: 3-c, at T = 473 K
_database_code_amcsd 0005206
3.2533 3.2533 5.2073 90 90 120 P6_3mc
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zn   1/3 2/3     0  .0278  .0278  .0082  .0139      0      0
O    1/3 2/3 .3778  .0259  .0259  .0074 .01295      0      0
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Dmisteinbergite
Download hom/dmisteinbergite.pdf
Takeuchi Y, Donnay G
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=12&spage=465
Acta Crystallographica 12 (1959) 465-470
The crystal structure of hexagonal CaAl2Si2O8
_database_code_amcsd 0009229
5.10 5.10 14.72 90 90 120 P6_3/mcm
atom   x   y     z occ
Ca     0   0     0
Al   1/3 2/3 .1375  .5
Si   1/3 2/3 .1375  .5
O1   1/3 2/3   .25
O2   .37   0    .1
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Ardennite-(As)
 
Donnay G, Allmann R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=24&spage=845
Acta Crystallographica B24 (1968) 845-855
Si3O10 groups in the crystal structure of ardennite
_database_code_amcsd 0009340
8.7126 5.8108 18.5214 90 90 90 *Pnmm
0 .25 .25
atom     x      y      z  occ Biso
Mn1  .9441    .25  .1554 .765  .95
Ca1  .9441    .25  .1554 .235  .95
Mn2  .3956    .75  .1600       .95
Al1      0      0      0       .62
Al2     .5      0      0       .76
Mg   .6787 -.0016    .25  .50  .96
Al   .6787 -.0016    .25  .15  .96
Fe   .6787 -.0016    .25  .10  .96
Cu   .6787 -.0016    .25  .03  .96
Si1  .7641    .75  .0970       .37
Si2  .2766    .25  .0951       .59
Si3  .3412    .25    .25       .66
As   .0426    .75    .25 .905  .45
V    .0426    .75    .25 .095  .45
O1   .1284  .0265 -.0828       .82
O2   .6241 -.0207 -.0833       .81
O3   .1127    .25  .0526       .86
O4   .6169    .75  .0415      1.91
O5   .9299 -.0068    .25      1.02
O6   .4431  .0146    .25      1.06
O7   .6817    .75  .1776      0.19
O8   .2232    .25  .1805      1.78
O9   .1540    .75  .1763       .36
OH1  .1128    .75  .0323       .95
OH2  .6149    .25  .0356       .35
OH3  .6973    .25  .1817       .91
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Julgoldite-(Fe3+)
 
Allmann R, Donnay G
Download mm/vol39/MM39_271.pdf
Mineralogical Magazine 39 (1973) 271-281
The crystal structure of julgoldite
Locality: Langban, Sweden
_database_code_amcsd 0014461
8.922 6.081 19.432 90 97.60 90 A2/m
atom     x     y      z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca1  .2554    .5  .3397     .00204 .00432 .00020       0  .00011       0
Ca2  .1963    .5  .1563     .00418 .00446 .00029       0  .00000       0
Fe1     .5   .25    .25     .00342 .00500 .00035  .00013  .00017  .00010
Fe2  .2543 .2465 .49550     .00255 .00425 .00023  .00018  .00014  .00008
Si1  .0506     0  .0936     .00147 .00331 .00010       0 -.00008       0
Si2  .1623     0  .2478     .00211 .00263 .00012       0 -.00008       0
Si3  .4650     0  .4013     .00156 .00331 .00009       0  .00010       0
O1   .1353 .2214  .0755     .00364 .00446 .00031 -.00088  .00011 -.00034
O2   .2582 .2292  .2473     .00316 .00392 .00027  .00027 -.00007 -.00023
O3   .3674 .2192  .4135     .00377 .00567 .00034  .00074  .00036  .00029
O4   .1283    .5  .4428     .00204 .00358 .00020       0  .00011       0
O5   .1234     0  .4556  .5 .00396 .00703 .00043       0  .00004       0
OH5  .1234     0  .4556  .5 .00396 .00703 .00043       0  .00004       0
O6   .3717    .5  .0453     .00300 .00256 .00018       0  .00007       0
O7   .3757     0  .0322  .5 .00402 .00547 .00070       0  .00035       0
OH7  .3757     0  .0322  .5 .00402 .00547 .00070       0  .00035       0
O8   .0315     0  .1780     .00306 .00723 .00019       0 -.00008       0
O9   .4728    .5  .1746     .00255 .00493 .00019       0  .00020       0
O10  .0615     0  .3128  .5 .00421 .00811 .00047       0  .00029       0
OH10 .0615     0  .3128  .5 .00421 .00811 .00047       0  .00029       0
O11  .4974     0  .1835  .5 .00396 .00588 .00037       0  .00033       0
OH11 .4974     0  .1835  .5 .00396 .00588 .00037       0  .00033       0
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Sonoraite
Download hom/sonoraite.pdf
Donnay G, Stewart J M, Preston H
 
Tschermaks Mineralogische und Petrographische Mitteilungen 14 (1970) 27-44
The crystal structure of sonoraite, Fe3+Te4+O3(OH)*H2O
Locality: Sonora, Mexico
_database_code_amcsd 0015635
10.984 10.268 7.917 90 108.49 90 P2_1/c
atom      x      y      z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe3+1 .5303  .0033  .2111       .0017  .0017  .0028  .0001  .0012 -.0001
Fe3+2 .8775  .0796  .4222       .0025  .0025  .0053  .0002  .0022  .0000
Te4+1 .7189  .3368  .2134       .0021  .0016  .0043  .0003  .0015  .0001
Te4+2 .3864  .2154  .4104       .0020  .0012  .0035 -.0001  .0015  .0000
O3    .8200  .4512  .1269 1.17
O5    .5312  .1314  .3913 0.74
O6    .8458  .2706  .4171 0.95
O8    .4675  .1218 -.0096 0.86
O9    .3394 -.0301  .1653 1.03
O10   .4129  .3431  .1455 0.81
OH2   .0609  .3953  .0771 1.18
OH4   .7114  .0499  .2330 1.00
Wat1  .9588  .0967  .2075 1.68
Wat7  .1655  .3328  .4711 2.18
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Ewaldite
Download hom/ewaldite.pdf
Donnay G, Preston H
 
Tschermaks Mineralogische und Petrographische Mitteilungen 15 (1971) 201-212
Ewaldite, a new barium calcium carbonate II. Its crystal structure
Note: unlocated carbonate group
_database_code_amcsd 0015637
5.284 5.284 12.78 90 90 120 P6_3mc
atom    x     y    z occ Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2) B(1,3) B(2,3)
Ba    1/3   2/3    0          .023877 .023877 .002526 .011939      0      0
Ca    1/3   2/3 .305 .48      .024116 .024116 .003658 .012058      0      0
Ce    1/3   2/3 .305 .20      .024116 .024116 .003658 .012058      0      0
Na    1/3   2/3 .305 .15      .024116 .024116 .003658 .012058      0      0
K     1/3   2/3 .305 .11      .024116 .024116 .003658 .012058      0      0
Sr    1/3   2/3 .305 .03      .024116 .024116 .003658 .012058      0      0
U     1/3   2/3 .305 .02      .024116 .024116 .003658 .012058      0      0
C       0     0 .422      2.3
O    .137 -.137 .425      2.7
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Total number of retrieved datasets: 18
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