American Mineralogist Crystal Structure Database

11 matching records for this search.

Braunite
Download hom/braunite.pdf
de Villiers J P R
Download am/vol65/AM65_756.pdf
American Mineralogist 65 (1980) 756-765
The crystal structure of braunite II and its relation to bixbyite and braunite
Locality: Wessels mine, near Hotazel, South Africa
_database_code_amcsd 0000788
9.431 9.431 37.774 90 90 90 *I4_1/acd
0 -.25 .125
atom      x     y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca        0   .25    .125     0.0044 0.0044 0.0055 -.0003      0      0
Mn1       0   .25 -.00918 .83 0.0074 0.0103 0.0063 0.0029      0      0
Fe1       0   .25 -.00918 .17 0.0074 0.0103 0.0063 0.0029      0      0
Mn2   .2097     0     .25 .83 0.0063 0.0094 0.0074      0      0 0.0025
Fe2   .2097     0     .25 .17 0.0063 0.0094 0.0074      0      0 0.0025
Mn3   .2408 .4908    .125 .83 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Fe3   .2408 .4908    .125 .17 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Mn4   .0312 .0006  .06290 .83 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Fe4   .0312 .0006  .06290 .17 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Mn5  -.0096 .0044  .18772 .83 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Fe5  -.0096 .0044  .18772 .17 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Si        0   .25    .375     0.0049 0.0049 0.0057      0      0      0
O1    .1197 .1715   .0256     0.0108 0.0106 0.0067 0.0030 -.0011 0.0008
O2    .3314 .4010   .0311     0.0071 0.0076 0.0066 -.0007 0.0012 0.0013
O3    .3982 .1227   .0412     0.0037 0.0097 0.0112 -.0007 0.0019 0.0044
O4    .1178 .4071   .0897     0.0057 0.0057 0.0061 -.0013 -.0022 0.0028
O5    .1701 .1121   .0909     0.0067 0.0083 0.0052 0.0006 -.0012 0.0021
O6    .3874 .3361   .1004     0.0077 0.0095 0.0064 0.0001 -.0003 -.0003
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Aragonite
Download hom/aragonite.pdf
de Villiers J P R
Download am/vol56/AM56_758.pdf
American Mineralogist 56 (1971) 758-767
Crystal structures of aragonite, strontianite, and witherite
_database_code_amcsd 0000233
4.9614 7.9671 5.7404 90 90 90 Pmcn
atom     x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca     .25 .4150  .7597  .0062  .0021  .0063      0      0  .0001
C      .25 .7622 -.0862  .0065  .0027  .0025      0      0 -.0006
O1     .25 .9225 -.0962  .0122  .0028  .0086      0      0 -.0011
O2   .4736 .6810 -.0862  .0053  .0042  .0069  .0008 -.0001  -.003
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Strontianite
Download hom/strontianite.pdf
de Villiers J P R
Download am/vol56/AM56_758.pdf
American Mineralogist 56 (1971) 758-767
Crystal structures of aragonite, strontianite, and witherite
_database_code_amcsd 0000234
5.090 8.358 5.997 90 90 90 Pmcn
atom     x     y      z Biso
Sr     .25 .4160  .7569 .508
C      .25 .7601 -.0864 .592
O1     .25 .9119 -.0946 .913
O2   .4694 .6821 -.0839 .797
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Witherite
Download hom/witherite.pdf
de Villiers J P R
Download am/vol56/AM56_758.pdf
American Mineralogist 56 (1971) 758-767
Crystal structures of aragonite, strontianite, and witherite
_database_code_amcsd 0000235
5.3126 8.8958 6.4284 90 90 90 Pmcn
atom     x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba     .25 .41631 .7549 .00483 .00182  .0016      0      0 -.0001
C      .25 .7570 -.0810  .0051  .0023  .0124      0      0  .0016
O1     .25 .9011 -.0878  .0107  .0020  .0106      0      0 -.0005
O2   .4595 .6839 -.0790  .0072  .0027  .0081  .0007 -.0010  .0006
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Braunite
Download hom/braunite.pdf
de Villiers J P R
Download am/vol60/AM60_1098.pdf
American Mineralogist 60 (1975) 1098-1104
The crystal structure of braunite with reference to its solid-solution behavior
_database_code_amcsd 0000484
9.432 9.432 18.703 90 90 90 *I4_1/acd
0 -.25 .125
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1       0   .25  .125 .86  .0124  .0124  .0076 -.0063      0      0
Mg1       0   .25  .125 .13  .0124  .0124  .0076 -.0063      0      0
Ca1       0   .25  .125 .01  .0124  .0124  .0076 -.0063      0      0
Mn2       0     0     0 .97  .0055  .0064  .0048 -.0017 -.0008  .0001
Fe1       0     0     0 .03  .0055  .0064  .0048 -.0017 -.0008  .0001
Mn3  .03365     0   .25 .97  .0052  .0061  .0057      0      0  .0010
Fe2  .03365     0   .25 .03  .0052  .0061  .0057      0      0  .0010
Mn4  .23250 .4825  .125 .97  .0059  .0059  .0047 -.0006  .0004 -.0004
Fe3  .23250 .4825  .125 .03  .0059  .0059  .0047 -.0006  .0004 -.0004
Si        0   .25  .375      .0052  .0052  .0052      0      0      0
O1    .1494 .3549 .0544      .0113  .0082  .0076 -.0008  .0006 -.0013
O2    .1451 .0730 .0568      .0090  .0074  .0066 -.0009 -.0007  .0007
O3    .4219 .1340 .0747      .0104  .0089  .0081  .0006 -.0011 -.0014
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Pyrrhotite
Download hom/pyrrhotite.pdf
de Villiers J P R, Liles D C, Becker M
Download am/vol94/AM94_1405.pdf
American Mineralogist 94 (2009) 1405-1410
The crystal structure of a naturally occurring 5C pyrrhotite
from Sudbury, its chemistry, and vacancy distribution
Locality: Copper Cliff North Mine, Sudbury, Canada
_database_code_amcsd 0004985
6.893 11.939 28.635 90 90 90 Cmca
atom     x      y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1     .5      0    .5  .76 .019   .016   .036   .005      0      0  -.006
Ni1     .5      0    .5  .24 .019   .016   .036   .005      0      0  -.006
Fe2    .25    .25    .5      .019   .026   .019   .011  -.011  -.003  -.004
Fe3      0 -.0017 .6978      .018   .023   .020   .012      0      0   .005
Fe4     .5  .0140 .6007      .016   .030   .015   .003      0      0   .000
Fe5      0  .4855 .7008      .022   .036   .016   .012      0      0   .006
Fe6      0 -.0012 .5947 .857 .018   .035   .009   .009      0      0  -.005
Fe7  .2732  .2395 .6015      .017   .010   .026   .015   .002   .000    .02
Fe8  .2311  .2569 .7015 .775 .018   .010   .025   .018   .006  -.001   -.04
S1      .5  .1683 .4466      .012   .012   .009   .016      0      0  -.005
S2       0  .1650 .6483      .008   .006   .009   .009      0      0  -.001
S3       0  .3326 .7531      .008   .005   .009   .011      0      0   .001
S4     .25  .0806   .75      .009   .004   .011   .012      0  -.001      0
S5      .5  .1645 .6562      .008   .009   .009   .007      0      0  -.002
S6      .5  .3301 .5496      .012   .012   .008   .014      0      0  -.005
S7   .2515  .0828 .5484      .014   .011   .010   .020   .001   .000   .002
S8   .2499  .4154 .6477      .010   .006   .010   .016   .000   .001   .003
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Pyrrhotite
Download hom/pyrrhotite.pdf
De Villiers J P R, Liles D C
Download am/vol95/AM95_148.pdf
American Mineralogist 95 (2010) 148-152
The crystal-structure and vacancy distribution in 6C pyrrhotite
Locality: Mponeng Mine, South Africa
Note: coordinate of S7 altered to match reported bond lengths
_database_code_amcsd 0005000
6.8973 11.954 34.521 90 90.003 90 *Fd
-.125 .125 0
atom     x     y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1  .1360 .1296  .0002      .028   .026   .050   .009   .001  -.001  -.002
Fe2  .1154 .1324  .0840      .023   .021   .032   .014   .007   .005   .000
Fe3  .1451 .1128  .1668      .019   .023   .021   .014   .003   .002  -.003
Fe4  .1173 .1288  .2507      .029   .035   .041   .010  -.009   .000  -.002
Fe5  .1162 .1291  .3351      .018   .024   .017   .014  -.007   .002  -.003
Fe6  .1395 .1241  .4193 .898 .026   .036   .029   .013  -.012   .001   .007
Ni6  .1395 .1241  .4193 .102 .026   .036   .029   .013  -.012   .001   .007
Fe7  .1196 .1223  .5034 .661 .028   .029   .022   .032   .009  -.001   .000
Ni7  .1196 .1223  .5034 .339 .028   .029   .022   .032   .009  -.001   .000
Fe8  .1421 .1292  .5810 .556 .015   .015   .014   .016  -.007   .008  -.006
Ni8  .1421 .1292  .5810 .444 .015   .015   .014   .016  -.007   .008  -.006
Fe9  .1096 .1231  .6649      .022   .021   .024   .019   .007  -.003   .007
Fe10 .1325 .1220  .7501      .026   .037   .026   .016   .007  -.004  -.001
Fe11 .1363 .1353  .8335 .874 .018   .027   .022   .006  -.001   .003  -.004
Ni11 .1363 .1353  .8335 .126 .018   .027   .022   .006  -.001   .003  -.004
Fe12 .1151 .1125  .9164      .020   .025   .024   .011   .007  -.003  -.003
S1   .3761 .0408 -.0422      .010   .010   .011   .008  -.001   .002   .001
S2   .3756 .0408  .1215      .012   .015   .010   .010  -.001   .004   .001
S3   .3781 .0419  .2926      .012   .009   .010   .016  -.003   .003   .000
S4   .3778 .0417  .4610      .016   .009   .007   .033   .001   .006   .000
S5   .3762 .0415  .6257      .014   .012   .008   .022   .003   .007  -.002
S6   .3752 .0433  .7925      .011   .009   .011   .012  -.003   .002   .001
S7   .3750 .2075  .0426      .013   .012   .009   .017   .004   .006  -.002
S8   .3788 .2076  .2096      .014   .011   .010   .020   .001   .003   .000
S9   .3753 .2084  .3752      .009   .010   .007   .010   .001   .002   .000
S10  .3782 .2100  .5401      .013   .010   .012   .018   .006   .006   .001
S11  .3770 .2079  .7057      .014   .009   .013   .018   .003   .006   .003
S12  .3756 .2085  .8782      .011   .011   .007   .014   .000   .003   .000
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Pyrrhotite
Download hom/pyrrhotite.pdf
De Villiers J P R, Liles D C
Download am/vol95/AM95_148.pdf
American Mineralogist 95 (2010) 148-152
The crystal-structure and vacancy distribution in 6C pyrrhotite
Locality: Mponeng Mine, South Africa
_database_code_amcsd 0005001
6.8973 11.954 17.602 90 101.302 90 Cc
atom     x     y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1  .1226 .1315 .0015      .024   .022   .041   .008   .001   .001  -.002
Fe2  .2264 .1314 .1692      .026   .028   .037   .014   .003   .005   .001
Fe3  .2813 .1125 .3345      .021   .019   .026   .016  -.010   .001  -.005
Fe4  .3925 .1299 .5020      .026   .026   .043   .009   .011   .001   .001
Fe5  .4715 .1265 .6707      .022   .029   .022   .014   .002   .005  -.003
Fe6  .5354 .1242 .8390 .892 .024   .028   .030   .012   .012   .000   .007
Ni1  .5354 .1242 .8390 .108 .024   .028   .030   .012   .012   .000   .007
Fe7  .6402 .1211 .0078 .667 .032   .039   .028   .029   .011   .006  -.002
Ni2  .6402 .1211 .0078 .333 .032   .039   .028   .029   .011   .006  -.002
Fe8  .6983 .1293 .1632 .555 .013    .07   .011   .019   .006   .001  -.001
Ni3  .6983 .1293 .1632 .445 .013    .07   .011   .019   .006   .001  -.001
Fe9  .8125 .1211 .3301      .021   .026   .019   .020  -.002   .011   .004
Fe10 .8683 .1257 .5005      .026   .036   .024   .017  -.010   .001  -.002
Fe11 .9557 .1348 .6679 .875 .017   .026   .017   .006   .000  -.001   .000
Ni4  .9557 .1348 .6679 .125 .017   .026   .017   .006   .000  -.001   .000
Fe12 .0604 .1128 .8336      .021   .032   .021   .011  -.008   .008  -.005
S1   .3409 .0416 .9240      .015   .007   .007   .032  -.002   .005  -.004
S2   .5060 .0408 .2528      .013   .009   .009   .022  -.002   .004  -.001
S3   .6723 .0436 .5866      .012   .008   .012   .015   .006  -.001  -.001
S4   .8380 .0416 .9180      .010   .011   .010   .009   .001   .000   .000
S5   .0040 .0409 .2449      .012   .014   .008   .013   .004  -.002  -.001
S6   .1710 .0419 .5856      .012   .009   .008   .019   .000   .001  -.003
S7   .4180 .2089 .0824      .012   .007   .012   .013  -.002  -.005   .002
S8   .5860 .2077 .4118      .013   .012   .014   .011   .000  -.001   .003
S9   .7580 .2086 .7571      .011   .007   .010   .016  -.003   .001   .002
S10  .9234 .2090 .0874      .014   .011   .009   .021   .000   .004   .000
S11  .0899 .2089 .4209      .014   .008   .009   .024   .003   .000   .003
S12  .2574 .2077 .7523      .009   .013   .007   .008  -.001   .003   .003
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Atokite
Download hom/atokite.pdf
Mihalik P, Hiemstra S A, de Villiers J P R
Download cm/vol13/CM13_146.pdf
The Canadian Mineralogist 13 (1975) 146-150
Rustenburgite and atokite, two new platinum-group minerals from the
Merensky Reef, Bushveld igneous complex
Locality: the Rustenburg and Atok Platinum Mines in the Bushveld Igneous complex, South Africa
_database_code_amcsd 0005109
3.991 3.991 3.991 90 90 90 Fm3m
atom x y z  occ
Pt   0 0 0 .302
Pd   0 0 0 .486
Sn   0 0 0 .212
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Rustenburgite
Download hom/rustenburgite.pdf
Mihalik P, Hiemstra S A, de Villiers J P R
Download cm/vol13/CM13_146.pdf
The Canadian Mineralogist 13 (1975) 146-150
Rustenburgite and atokite, two new platinum-group minerals from the
Merensky Reef, Bushveld igneous complex
Locality: the Rustenburg and Atok Platinum Mines in the Bushveld Igneous complex, South Africa
_database_code_amcsd 0005110
3.991 3.991 3.991 90 90 90 Fm3m
atom x y z  occ
Pt   0 0 0 .398
Pd   0 0 0 .486
Sn   0 0 0 .217
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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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Total number of retrieved datasets: 11
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