American Mineralogist Crystal Structure Database

159 matching records for this search.

Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Tro6f, Provenance is Tropoja massif, Sequence is cumulate
_database_code_amcsd 0003621
8.2743 8.2743 8.2743 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .001 .0073
Fe2+T   .125   .125   .125 .162 .0073
Fe3+T   .125   .125   .125 .176 .0073
MgT     .125   .125   .125 .590 .0073
MnT     .125   .125   .125 .003 .0073
SiT     .125   .125   .125 .002 .0073
AlM       .5     .5     .5 .196 .0062
Fe3+M     .5     .5     .5 .001 .0062
CrM       .5     .5     .5 .791 .0062
VM        .5     .5     .5 .002 .0062
NiM       .5     .5     .5 .002 .0062
TiM       .5     .5     .5 .002 .0062
O     .26156 .26156 .26156      .0084
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Shb4b, Provenance is Shebenik massif, Sequence is cumulate
_database_code_amcsd 0003622
8.2991 8.2991 8.2991 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .006 .0061
Fe2+T   .125   .125   .125 .278 .0061
Fe3+T   .125   .125   .125 .058 .0061
MgT     .125   .125   .125 .631 .0061
MnT     .125   .125   .125 .006 .0061
AlM       .5     .5     .5 .200 .0042
Fe2+M     .5     .5     .5 .005 .0042
Fe3+M     .5     .5     .5 .025 .0042
MgM       .5     .5     .5 .006 .0042
CrM       .5     .5     .5 .762 .0042
NiM       .5     .5     .5 .001 .0042
TiM       .5     .5     .5 .003 .0042
O     .26212 .26212 .26212      .0065
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Tro4f, Provenance is Tropoja massif, Sequence is tectonite
_database_code_amcsd 0003623
8.2915 8.2915 8.2915 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .010 .0062
Fe2+T   .125   .125   .125 .395 .0062
Fe3+T   .125   .125   .125 .022 .0062
MgT     .125   .125   .125 .562 .0062
MnT     .125   .125   .125 .007 .0062
AlM       .5     .5     .5 .271 .0041
Fe3+M     .5     .5     .5 .032 .0041
MgM       .5     .5     .5 .012 .0041
CrM       .5     .5     .5 .681 .0041
NiM       .5     .5     .5 .002 .0041
TiM       .5     .5     .5 .003 .0041
O     .26267 .26267 .26267      .0063
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Tro4j, Provenance is Tropoja massif, Sequence is tectonite
_database_code_amcsd 0003624
8.2864 8.2864 8.2864 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .007 .0062
Fe2+T   .125   .125   .125 .329 .0062
Fe3+T   .125   .125   .125 .034 .0062
MgT     .125   .125   .125 .619 .0062
MnT     .125   .125   .125 .006 .0062
AlM       .5     .5     .5 .284 .0042
Fe2+M     .5     .5     .5 .011 .0042
Fe3+M     .5     .5     .5 .022 .0042
MgM       .5     .5     .5 .006 .0042
CrM       .5     .5     .5 .673 .0042
VM        .5     .5     .5 .002 .0042
NiM       .5     .5     .5 .001 .0042
TiM       .5     .5     .5 .003 .0042
O     .26253 .26253 .26253      .0061
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: N10a, Provenance is Bulqize, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003625
8.3133 8.3133 8.3133 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .002 .0064
Fe2+T   .125   .125   .125 .376 .0064
Fe3+T   .125   .125   .125 .021 .0064
MgT     .125   .125   .125 .587 .0064
MnT     .125   .125   .125 .008 .0064
AlM       .5     .5     .5 .181 .0044
Fe2+M     .5     .5     .5 .001 .0044
Fe3+M     .5     .5     .5 .034 .0044
MgM       .5     .5     .5 .005 .0044
CrM       .5     .5     .5 .776 .0044
VM        .5     .5     .5 .002 .0044
TiM       .5     .5     .5 .002 .0044
O     .26236 .26236 .26236      .0061
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: N7g, Provenance is Bulqize, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003626
8.3091 8.3091 8.3091 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .001 .0060
Fe2+T   .125   .125   .125 .343 .0060
Fe3+T   .125   .125   .125 .026 .0060
MgT     .125   .125   .125 .608 .0060
MnT     .125   .125   .125 .009 .0060
AlM       .5     .5     .5 .196 .0039
Fe3+M     .5     .5     .5 .050 .0039
CrM       .5     .5     .5 .750 .0039
NiM       .5     .5     .5 .001 .0039
TiM       .5     .5     .5 .003 .0039
O     .26239 .26239 .26239      .0060
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Thkv1a, Provenance is Thekna, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003627
8.3081 8.3081 8.3081 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
Fe2+T   .125   .125   .125 .323 .0058
Fe3+T   .125   .125   .125 .037 .0058
MgT     .125   .125   .125 .622 .0058
MnT     .125   .125   .125 .007 .0058
AlM       .5     .5     .5 .184 .0039
Fe2+M     .5     .5     .5 .004 .0039
Fe3+M     .5     .5     .5 .028 .0039
MgM       .5     .5     .5 .001 .0039
CrM       .5     .5     .5 .782 .0039
TiM       .5     .5     .5 .001 .0039
O     .26227 .26227 .26227      .0059
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Thkv1w, Provenance is Thekna, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003628
8.3033 8.3033 8.3033 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .017 .0066
Fe2+T   .125   .125   .125 .311 .0066
Fe3+T   .125   .125   .125 .039 .0066
MgT     .125   .125   .125 .612 .0066
MnT     .125   .125   .125 .006 .0066
AlM       .5     .5     .5 .185 .0048
Fe2+M     .5     .5     .5 .001 .0048
Fe3+M     .5     .5     .5 .025 .0048
MgM       .5     .5     .5 .010 .0048
CrM       .5     .5     .5 .776 .0048
VM        .5     .5     .5 .002 .0048
TiM       .5     .5     .5 .001 .0048
O     .26207 .26207 .26207      .0070
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Shb2m, Provenance is Shebenik massif, Sequence is tectonite
_database_code_amcsd 0003629
8.2793 8.2793 8.2793 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
Fe2+T   .125   .125   .125 .200 .0062
Fe3+T   .125   .125   .125 .133 .0062
MgT     .125   .125   .125 .623 .0062
MnT     .125   .125   .125 .004 .0062
AlM       .5     .5     .5 .211 .0046
Fe3+M     .5     .5     .5 .017 .0046
MgM       .5     .5     .5 .010 .0046
CrM       .5     .5     .5 .753 .0046
VM        .5     .5     .5 .001 .0046
NiM       .5     .5     .5 .002 .0046
TiM       .5     .5     .5 .002 .0046
O     .26187 .26187 .26187      .0067
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Shb4f, Provenance is Shebenik massif, Sequence is cumulate
_database_code_amcsd 0003630
8.2902 8.2902 8.2902 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
Fe2+T   .125   .125   .125 .275 .0057
Fe3+T   .125   .125   .125 .071 .0057
MgT     .125   .125   .125 .625 .0057
MnT     .125   .125   .125 .006 .0057
SiT     .125   .125   .125 .001 .0057
AlM       .5     .5     .5 .222 .0035
Fe3+M     .5     .5     .5 .016 .0035
MgM       .5     .5     .5 .006 .0035
CrM       .5     .5     .5 .750 .0035
VM        .5     .5     .5 .002 .0035
NiM       .5     .5     .5 .002 .0035
TiM       .5     .5     .5 .001 .0035
O     .26220 .26220 .26220      .0054
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Thkv2w, Provenance is Thekna, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003631
8.3057 8.3057 8.3057 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
Fe2+T   .125   .125   .125 .295 .0057
Fe3+T   .125   .125   .125 .033 .0057
MgT     .125   .125   .125 .655 .0057
MnT     .125   .125   .125 .007 .0057
SiT     .125   .125   .125 .001 .0057
ZnT     .125   .125   .125 .002 .0057
AlM       .5     .5     .5 .189 .0036
Fe3+M     .5     .5     .5 .033 .0036
MgM       .5     .5     .5 .006 .0036
CrM       .5     .5     .5 .768 .0036
VM        .5     .5     .5 .001 .0036
NiM       .5     .5     .5 .002 .0036
TiM       .5     .5     .5 .001 .0036
O     .26225 .26225 .26225      .0057
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: N2h, Provenance is Bulqize, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003632
8.3071 8.3071 8.3071 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .010 .0064
Fe2+T   .125   .125   .125 .334 .0064
Fe3+T   .125   .125   .125 .018 .0064
MgT     .125   .125   .125 .626 .0064
MnT     .125   .125   .125 .006 .0064
SiT     .125   .125   .125 .001 .0064
AlM       .5     .5     .5 .189 .0043
Fe2+M     .5     .5     .5 .001 .0043
Fe3+M     .5     .5     .5 .023 .0043
MgM       .5     .5     .5 .011 .0043
CrM       .5     .5     .5 .774 .0043
VM        .5     .5     .5 .001 .0043
TiM       .5     .5     .5 .001 .0043
O     .26223 .26223 .26223      .0064
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Shkm1i, Provenance is Shkalla, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003633
8.3006 8.3006 8.3006 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .016 .0065
Fe2+T   .125   .125   .125 .288 .0065
Fe3+T   .125   .125   .125 .006 .0065
MgT     .125   .125   .125 .678 .0065
MnT     .125   .125   .125 .006 .0065
SiT     .125   .125   .125 .002 .0065
AlM       .5     .5     .5 .211 .0046
Fe2+M     .5     .5     .5 .003 .0046
Fe3+M     .5     .5     .5 .042 .0046
MgM       .5     .5     .5 .002 .0046
CrM       .5     .5     .5 .737 .0046
VM        .5     .5     .5 .001 .0046
NiM       .5     .5     .5 .002 .0046
TiM       .5     .5     .5 .002 .0046
O     .26224 .26224 .26224      .0066
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Shkm3g, Provenance is Shkalla, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003634
8.2982 8.2982 8.2982 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .001 .0060
Fe2+T   .125   .125   .125 .311 .0060
Fe3+T   .125   .125   .125 .039 .0060
MgT     .125   .125   .125 .634 .0060
MnT     .125   .125   .125 .007 .0060
AlM       .5     .5     .5 .225 .0041
Fe2+M     .5     .5     .5 .004 .0041
Fe3+M     .5     .5     .5 .028 .0041
MgM       .5     .5     .5 .006 .0041
CrM       .5     .5     .5 .733 .0041
NiM       .5     .5     .5 .002 .0041
TiM       .5     .5     .5 .002 .0041
O     .26238 .26238 .26238      .0062
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Ba4c, Provenance is Bater, Bulqiza massif, Sequence is cumulate
_database_code_amcsd 0003635
8.3101 8.3101 8.3101 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .005 .0065
Fe2+T   .125   .125   .125 .268 .0065
Fe3+T   .125   .125   .125 .017 .0065
MgT     .125   .125   .125 .700 .0065
MnT     .125   .125   .125 .006 .0065
SiT     .125   .125   .125 .001 .0065
AlM       .5     .5     .5 .175 .0046
Fe2+M     .5     .5     .5 .001 .0046
Fe3+M     .5     .5     .5 .041 .0046
MgM       .5     .5     .5 .002 .0046
CrM       .5     .5     .5 .775 .0046
VM        .5     .5     .5 .001 .0046
NiM       .5     .5     .5 .002 .0046
TiM       .5     .5     .5 .002 .0046
O     .26213 .26213 .26213      .0066
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spinel
Download hom/spinel.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: N4x, Provenance is Bulqize, Bulqiza massif, Sequence is tectonite
_database_code_amcsd 0003636
8.1992 8.1992 8.1992 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .064 .0064
Fe2+T   .125   .125   .125 .246 .0064
Fe3+T   .125   .125   .125 .012 .0064
MgT     .125   .125   .125 .670 .0064
MnT     .125   .125   .125 .004 .0064
AlM       .5     .5     .5 .587 .0049
Fe2+M     .5     .5     .5 .002 .0049
Fe3+M     .5     .5     .5 .021 .0049
MgM       .5     .5     .5 .032 .0049
CrM       .5     .5     .5 .352 .0049
NiM       .5     .5     .5 .003 .0049
TiM       .5     .5     .5 .003 .0049
O     .26315 .26315 .26315      .0070
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesiochromite
Download hom/magnesiochromite.pdf
Bosi F, Andreozzi G B, Ferrini V, Lucchesi S
Download am/vol89/AM89_1367.pdf
American Mineralogist 89 (2004) 1367-1373
Behavior of cation vacany in kenotetrahedral Cr-spinels from Albanian eastern belt ophiolites
Sample: Ba2y, Provenance is Bater, Bulqiza massif, Sequence is cumulate
_database_code_amcsd 0003637
8.3043 8.3043 8.3043 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
AlT     .125   .125   .125 .013 .0061
Fe2+T   .125   .125   .125 .222 .0061
Fe3+T   .125   .125   .125 .046 .0061
MgT     .125   .125   .125 .692 .0061
MnT     .125   .125   .125 .006 .0061
AlM       .5     .5     .5 .162 .0045
Fe2+M     .5     .5     .5 .001 .0045
Fe3+M     .5     .5     .5 .028 .0045
MgM       .5     .5     .5 .001 .0045
CrM       .5     .5     .5 .803 .0045
VM        .5     .5     .5 .001 .0045
NiM       .5     .5     .5 .002 .0045
TiM       .5     .5     .5 .001 .0045
O     .26187 .26187 .26187      .0065
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Elb2rim
Locality: Elba, Italy
_database_code_amcsd 0003941
15.8232 15.8232 7.0960 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .23197 .558  .0151
CaX       0      0 .23197 .125  .0151
AlY  .12281 .06141 .63493 .555  .0065
LiY  .12281 .06141 .63493 .416  .0065
FeY  .12281 .06141 .63493 .014  .0065
MnY  .12281 .06141 .63493 .015  .0065
AlZ  .29677 .26010 .60947      .00504
SiT  .19173 .18971      0 .985 .00431
BT   .19173 .18971      0 .015 .00431
B    .10901 .21802 .45411       .0046
F1W       0      0 .77928 .510  .0315
OH1W      0      0 .77928 .490  .0315
O2   .06031 .12062 .48895 .951  .0134
OH2  .06031 .12062 .48895 .049  .0134
O3V  .26463 .13232 .50717       .0121
O4   .09352 .18704 .07346       .0082
O5   .18686 .09343 .09576       .0086
O6   .19507 .18476 .77465       .0064
O7   .28623 .28591 .07804       .0056
O8   .20954 .26996 .43888       .0064
H3    .2565  .1283  .3690         .05
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2y
Locality: Elba, Italy
_database_code_amcsd 0003942
15.9055 15.9055 7.1270 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .23267 .786  .0225
CaX       0      0 .23267 .021  .0225
KX        0      0 .23267 .008  .0225
AlY  .12318 .06159 .62744 .422  .0083
LiY  .12318 .06159 .62744 .283  .0083
MnY  .12318 .06159 .62744 .281  .0083
TiY  .12318 .06159 .62744 .011  .0083
ZnY  .12318 .06159 .62744 .003  .0083
AlZ  .29758 .26086 .61151 .991  .0051
MnZ  .29758 .26086 .61151 .009  .0051
SiT  .19192 .18996      0 .996 .00401
AlT  .19192 .18996      0 .003 .00401
BT   .19192 .18996      0 .001 .00401
B    .10969 .21938 .45457       .0050
F1W       0      0 .78262 .648   .060
OH1W      0      0 .78262 .352   .060
O2   .06091 .12182 .48293       .0192
O3V  .26857 .13429 .50990       .0103
O4   .09335 .18670 .07149       .0075
O5   .18670 .09335 .09304       .0079
O6   .19695 .18684 .77565       .0068
O7   .28554 .28578 .08043       .0056
O8   .20989 .27071 .44137       .0072
H3    .2664  .1332  .3818         .09
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2z
Locality: Elba, Italy
_database_code_amcsd 0003943
15.9137 15.9137 7.1302 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .23166 .776  .0233
CaX       0      0 .23166 .025  .0233
KX        0      0 .23166 .004  .0233
AlY  .12330 .06165 .62683 .421  .0089
MnY  .12330 .06165 .62683 .304  .0089
LiY  .12330 .06165 .62683 .260  .0089
TiY  .12330 .06165 .62683 .011  .0089
ZnY  .12330 .06165 .62683 .004  .0089
AlZ  .29771 .26099 .61151 .989  .0056
MnZ  .29771 .26099 .61151 .011  .0056
SiT  .19195 .18999      0 .987 .00453
AlT  .19195 .18999      0 .009 .00453
BT   .19195 .18999      0 .004 .00453
B    .10975 .21950 .45422       .0058
F1W       0      0 .78207 .525   .062
OH1W      0      0 .78207 .388   .062
O1W       0      0 .78207 .087   .062
O2   .06098 .12196 .48263       .0200
O3V  .26871 .13436 .51005       .0106
O4   .09330 .18660 .07079       .0085
O5   .18656 .09328 .09286       .0084
O6   .19712 .18702 .77570       .0072
O7   .28555 .28583 .08029       .0060
O8   .20999 .27077 .44151       .0076
H3    .2689  .1345  .3779         .08
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2w
Locality: Elba, Italy
_database_code_amcsd 0003944
15.9243 15.9243 7.1323 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .23014 .758  .0227
CaX       0      0 .23014 .029  .0227
KX        0      0 .23014 .009  .0227
AlY  .12349 .06175 .62602 .413  .0083
MnY  .12349 .06175 .62602 .336  .0083
LiY  .12349 .06175 .62602 .237  .0083
TiY  .12349 .06175 .62602 .014  .0083
AlZ  .29780 .26112 .61148 .989  .0048
MnZ  .29780 .26112 .61148 .011  .0048
B    .10982 .21964 .45407       .0046
SiT  .19195 .19000      0 .984 .00377
AlT  .19195 .19000      0 .016 .00377
F1W       0      0 .78168 .538   .062
OH1W      0      0 .78168 .393   .062
O1W       0      0 .78168 .069   .062
O2   .06105 .12210 .48194       .0194
O3V  .26892 .13446 .50987       .0099
O4   .09335 .18670 .07076       .0074
O5   .18651 .09326 .09263       .0079
O6   .19724 .18712 .77553       .0066
O7   .28553 .28579 .08038       .0054
O8   .20995 .27074 .44136       .0069
H3    .2609  .1305  .3867         .03
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2x
Locality: Elba, Italy
_database_code_amcsd 0003945
15.9303 15.9303 7.1341 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .22918 .737  .0233
CaX       0      0 .22918 .022  .0233
KX        0      0 .22918 .003  .0233
AlY  .12357 .06179 .62546 .435  .0095
MnY  .12357 .06179 .62546 .361  .0095
LiY  .12357 .06179 .62546 .191  .0095
TiY  .12357 .06179 .62546 .013  .0095
AlZ  .29783 .26115 .61123 .987 .00522
MnZ  .29783 .26115 .61123 .013 .00522
B    .10984 .21968 .45416       .0058
SiT  .19187 .18992      0 .987 .00411
AlT  .19187 .18992      0 .013 .00411
F1W       0      0 .78032 .429   .056
OH1W      0      0 .78032 .382   .056
O1W       0      0 .78032 .189   .056
O2   .06116 .12232 .48259       .0204
O3V  .26860 .13430 .50981       .0110
O4   .09346 .18692 .07035       .0082
O5   .18679 .09340 .09241       .0085
O6   .19719 .18703 .77546       .0072
O7   .28555 .28593 .07991       .0058
O8   .20995 .27081 .44136       .0076
H3    .2611  .1306  .3870         .09
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2m
Locality: Elba, Italy
_database_code_amcsd 0003946
15.9398 15.9398 7.1363 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .22836 .686  .0236
CaX       0      0 .22836 .025  .0236
KX        0      0 .22836 .004  .0236
AlY  .12374 .06187 .62473 .439  .0096
MnY  .12374 .06187 .62473 .399  .0096
LiY  .12374 .06187 .62473 .148  .0096
TiY  .12374 .06187 .62473 .014  .0096
AlZ  .29795 .26127 .61119 .983  .0048
MnZ  .29795 .26127 .61119 .017  .0048
SiT  .19189 .18993      0 .997 .00397
AlT  .19189 .18993      0 .003 .00397
B    .10992 .21984 .45388       .0050
F1W       0      0 .77963 .388   .056
O1W       0      0 .77963 .360   .056
OH1W      0      0 .77963 .252   .056
O2   .06126 .12252 .48260       .0201
O3V  .26871 .13436 .50975       .0109
O4   .09348 .18696 .06993       .0077
O5   .18684 .09342 .09184       .0083
O6   .19730 .18708 .77557       .0069
O7   .28545 .28586 .08000       .0055
O8   .21004 .27095 .44127       .0073
H3    .2471  .1236   .393         .16
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Fluor-elbaite
 
Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E
Download am/vol90/AM90_1661.pdf
American Mineralogist 90 (2005) 1661-1668
Mn-tourmaline from island of Elba (Italy): Crystal chemistry.
Sample: Tsl2g
Locality: Elba, Italy
_database_code_amcsd 0003947
15.9461 15.9461 7.1380 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0 .22773 .673  .0247
CaX       0      0 .22773 .016  .0247
KX        0      0 .22773 .007  .0247
AlY  .12394 .06197 .62407 .434  .0102
MnY  .12394 .06197 .62407 .403  .0102
LiY  .12394 .06197 .62407 .149  .0102
TiY  .12394 .06197 .62407 .014  .0102
AlZ  .29801 .26130 .61129 .983 .00558
MnZ  .29801 .26130 .61129 .017 .00558
SiT  .19192 .18993      0 .987 .00456
AlT  .19192 .18993      0 .013 .00456
B    .11008 .22016 .45402       .0062
F1W       0      0 .77933 .409   .060
OH1W      0      0 .77933 .392   .060
O1W       0      0 .77933 .199   .060
O2   .06136 .12272 .48263       .0212
O3V  .26864 .13432 .51008       .0117
O4   .09350 .18700 .06984       .0086
O5   .18703 .09352 .09168       .0090
O6   .19736 .18720 .77556       .0079
O7   .28538 .28584 .08001       .0064
O8   .21007 .27096 .44143       .0081
H3    .2636  .1318  .3865         .13
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Elbaite
Download hom/elbaite.pdf
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 66c
_database_code_amcsd 0003949
15.8318 15.8318 7.0998 90 90 120 R3m
atom      x      y      z   occ   Uiso
NaX       0      0 .23136  .549  .0213
CaX       0      0 .23136  .018  .0213
AlY  .12312 .06156 .63440 .5353  .0067
MnY  .12312 .06156 .63440 .0103  .0067
LiY  .12312 .06156 .63440 .4543  .0067
AlZ  .29670 .25987 .60996       .00524
SiT  .19197 .18988      0       .00416
B    .10903 .21806 .45468        .0051
OH1W      0      0 .78239  .681  .0409
F1W       0      0 .78239  .319  .0409
O2   .06015 .12030 .48966  .973  .0141
OH2  .06015 .12030 .48966  .027  .0141
OH3V .26544 .13272 .50744        .0115
O4   .09365 .18730 .07309        .0078
O5   .18746 .09373 .09545        .0079
O6   .19541 .18490 .77503        .0066
O7   .28626 .28609 .07879        .0057
O8   .20937 .26983 .43938        .0070
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Elbaite
Download hom/elbaite.pdf
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 61Rda
_database_code_amcsd 0003950
15.8343 15.8343 7.1007 90 90 120 R3m
atom      x       y      z   occ   Uiso
NaX       0       0 .23271  .515  .0184
CaX       0       0 .23271  .040  .0184
KX        0       0 .23271  .009  .0184
AlY  .12327 .061635 .63436  .529  .0065
MnY  .12327 .061635 .63436 .0097  .0065
LiY  .12327 .061635 .63436 .4617  .0065
AlZ  .29672  .25987 .61011       .00498
SiT  .19196  .18989      0       .00391
B    .10906  .21812 .45484        .0055
OH1W      0       0 .78265  .619  .0386
F1W       0       0 .78265  .381  .0386
O2   .06017  .12034 .48937 .9957  .0143
OH2  .06017  .12034 .48937 .0043  .0143
O3V  .26567 .132835 .50772        .0112
O4   .09354  .18708 .07289        .0075
O5   .18713 .093565 .09540        .0078
O6   .19543  .18500 .77522        .0064
O7   .28621  .28605 .07882        .0054
O8   .20944  .26987 .43952        .0067
H3     .259   .1295   .357          .18
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 60fc
_database_code_amcsd 0003951
15.8468 15.8468 7.1058 90 90 120 R3m
atom      x       y      z   occ   Uiso
NaX       0       0 .23498  .674  .0211
AlY  .12331 .061655 .63199 .5047  .0060
FeY  .12331 .061655 .63199 .0647  .0060
MnY  .12331 .061655 .63199 .0143  .0060
LiY  .12331 .061655 .63199 .4167  .0060
AlZ  .29690  .26012 .61026       .00460
SiT  .19191  .18985      0 .9927 .00358
BT   .19191  .18985      0 .0073 .00358
B    .10914  .21828 .45492        .0048
F1W       0       0 .78146  .626  .0450
OH1W      0       0 .78146  .374  .0450
O2   .06032  .12064 .48814 .9337  .0139
OH2  .06032  .12064 .48814 .0663  .0139
O3V  .26605 .133025 .50807        .0111
O4   .09350  .18700 .07286        .0072
O5   .18711 .093555 .09511        .0074
O6   .19578  .18530 .77522        .0061
O7   .28610  .28603 .07908        .0050
O8   .20954  .27012 .43987        .0063
H3     .254    .127   .355          .08
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 62ha
_database_code_amcsd 0003952
15.8528 15.8528 7.1083 90 90 120 R3m
atom      x      y      z   occ   Uiso
NaX       0      0 .23367  .625  .0196
AlY  .12318 .06159 .63221 .4863  .0065
FeY  .12318 .06159 .63221 .0393  .0065
MnY  .12318 .06159 .63221  .032  .0065
MgY  .12318 .06159 .63221 .0417  .0065
LiY  .12318 .06159 .63221 .4273  .0065
AlZ  .29691 .26007 .61051 .9995 .00496
FeZ  .29691 .26007 .61051 .0005 .00496
SiT  .19197 .18992      0 .9943 .00389
BT   .19197 .18992      0 .0057 .00389
B    .10919 .21838 .45486        .0056
F1W       0      0 .78347  .503  .0460
OH1W      0      0 .78347  .497  .0460
O2   .06033 .12066 .48778  .928  .0151
OH2  .06033 .12066 .48778  .072  .0151
O3V  .26666 .13333 .50809        .0111
O4   .09343 .18686 .07244        .0075
O5   .18702 .09351 .09466        .0076
O6   .19586 .18550 .77525        .0066
O7   .28603 .28599 .07939        .0055
O8   .20958 .27010 .44007        .0068
H3     .258   .129   .373          .08
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 64gh
_database_code_amcsd 0003953
15.8801 15.8801 7.1169 90 90 120 R3m
atom      x       y      z   occ   Uiso
NaX       0       0 .23458  .661  .0193
CaX       0       0 .23458  .032  .0193
KX        0       0 .23458  .005  .0193
AlY  .12328  .06164 .62898 .4563  .0070
FeY  .12328  .06164 .62898 .0353  .0070
MnY  .12328  .06164 .62898  .139  .0070
LiY  .12328  .06164 .62898  .369  .0070
AlZ  .29727  .26053 .61095 .9978 .00537
MnZ  .29727  .26053 .61095 .0022 .00537
SiT  .19195  .18993      0 .9993 .00428
BT   .19195  .18993      0 .0007 .00428
B    .10940  .21880 .45466        .0059
F1W       0       0 .78274  .516   .055
OH1W      0       0 .78274  .484   .055
O2   .06057  .12114 .48512        .0177
OH2  .06057  .12114 .48512        .0177
O3V  .26771 .133855 .50884        .0110
O4   .09334  .18668 .07194        .0078
O5   .18687 .093435 .09427        .0080
O6   .19647  .18611 .77540        .0067
O7   .28589  .28598 .07977        .0057
O8   .20980  .27043 .44074        .0071
H3     .266    .133   .385          .04
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L4e
_database_code_amcsd 0003954
15.9010 15.9010 7.1238 90 90 120 R3m
atom      x       y      z   occ   Uiso
NaX       0       0 .23646  .841  .0209
KX        0       0 .23646  .005  .0209
AlY  .12393 .061965 .62863  .390  .0066
TiY  .12393 .061965 .62863 .0117  .0066
FeY  .12393 .061965 .62863  .265  .0066
MnY  .12393 .061965 .62863  .024  .0066
MgY  .12393 .061965 .62863 .0003  .0066
LiY  .12393 .061965 .62863  .309  .0066
AlZ  .29760  .26078 .61160 .9825  .0048
MgZ  .29760  .26078 .61160 .0175  .0048
SiT  .19196  .18993      0 .9948 .00379
AlT  .19196  .18993      0 .0028 .00379
BT   .19196  .18993      0 .0023 .00379
B    .10953  .21906 .45520        .0049
F1W       0       0 .78432  .754   .059
OH1W      0       0 .78432  .246   .059
O2   .06071  .12142 .48468 .9713  .0158
OH2  .06071  .12142 .48468 .0287  .0158
OH3V .26879 .134395 .50970        .0088
O4   .09314  .18628 .07146        .0075
O5   .18650  .09325 .09367        .0079
O6   .19699  .18687 .77585        .0065
O7   .28563  .28584 .08045        .0054
O8   .20995  .27049 .44164        .0067
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: 61Vbh
_database_code_amcsd 0003955
15.9285 15.9285 7.1286 90 90 120 R3m
atom       x       y      z   occ   Uiso
NaX        0       0 .23439  .823  .0230
CaX        0       0 .23439  .049  .0230
KX         0       0 .23439  .008  .0230
AlY   .12429 .062145 .62729  .392  .0069
TiY   .12429 .062145 .62729  .005  .0069
Fe3+Y .12429 .062145 .62729  .010  .0069
Fe2+Y .12429 .062145 .62729  .287  .0069
MnY   .12429 .062145 .62729 .0497  .0069
ZnY   .12429 .062145 .62729  .050  .0069
LiY   .12429 .062145 .62729 .2163  .0069
AlZ   .29790  .26104 .61145 .9882  .0049
FeZ   .29790  .26104 .61145 .0118  .0049
SiT   .19201  .18998      0 .9785 .00378
AlT   .19201  .18998      0 .0172 .00378
BT    .19201  .18998      0 .0043 .00378
B     .10980  .21960 .45534        .0053
F1W        0       0 .78365  .542   .061
OH1W       0       0 .78365  .355   .061
O1         0       0 .78365  .103   .061
O2    .06107  .12214 .48478        .0167
OH3V  .26901 .134505 .50937        .0093
O4    .09325  .18650 .07042        .0077
O5    .18689 .093445 .09308        .0081
O6    .19751  .18714 .77552        .0064
O7    .28561  .28584 .08028        .0056
O8    .20992  .27047 .44139        .0069
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L4c
_database_code_amcsd 0003956
15.9569 15.9569 7.1369 90 90 120 R3m
atom       x      y      z   occ   Uiso
NaX        0      0 .23011  .649  .0241
KX         0      0 .23011  .007  .0241
AlY   .12462 .06231 .62638 .3593 .00763
TiY   .12462 .06231 .62638  .003 .00763
Fe3+Y .12462 .06231 .62638 .1097 .00763
Fe2+Y .12462 .06231 .62638 .3233 .00763
MnY   .12462 .06231 .62638 .0637 .00763
MgY   .12462 .06231 .62638 .0053 .00763
ZnY   .12462 .06231 .62638  .036 .00763
LiY   .12462 .06231 .62638 .0997 .00763
AlZ   .29823 .26135 .61087 .9767 .00470
Fe3Z  .29823 .26135 .61087 .0222 .00470
FeZ   .29823 .26135 .61087  .001 .00470
MgZ   .29823 .26135 .61087 .0002 .00470
SiT   .19199 .18995      0 .9822 .00393
AlT   .19199 .18995      0 .0178 .00393
B     .11008 .22016 .45477        .0052
F1W        0      0 .78192  .433   .054
OH1W       0      0 .78192  .346   .054
O1         0      0 .78192  .221   .054
O2    .06141 .12282 .48586        .0165
O3V   .26884 .13442 .50927        .0101
O4    .09339 .18678 .06920        .0081
O5    .18728 .09364 .09203        .0084
O6    .19781 .18730 .77537        .0067
O7    .28539 .28591 .07964        .0058
O8    .20986 .27064 .44098        .0073
H3      .260   .130   .393          .07
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Schorl
Download hom/schorl.pdf
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L3h
_database_code_amcsd 0003957
15.9784 15.9784 7.1495 90 90 120 R3m
atom       x       y      z   occ  Uiso
CaX        0       0 .22524  .036  .024
NaX        0       0 .22524  .602  .024
KX         0       0 .22524  .008  .024
TiY   .12441 .062205 .62765  .009 .0085
AlY   .12441 .062205 .62765 .3337 .0085
Fe3+Y .12441 .062205 .62765  .180 .0085
Fe2+Y .12441 .062205 .62765 .3883 .0085
MnY   .12441 .062205 .62765 .0327 .0085
ZnY   .12441 .062205 .62765 .0157 .0085
LiY   .12441 .062205 .62765 .0403 .0085
AlZ   .29841  .26156 .61074  .961 .0054
FeZ   .29841  .26156 .61074 .0338 .0054
MgZ   .29841  .26156 .61074  .010 .0054
B     .11023  .22046 .45497       .0062
SiT   .19199  .18992      0 .9723 .0048
AlT   .19199  .18992      0 .0277 .0048
F1W        0       0 .78194  .235  .051
OH1W       0       0 .78194  .303  .051
O1         0       0 .78194  .462  .051
O2    .06164  .12328 .48594       .0159
O3V   .26832  .13416 .50951       .0112
O4    .09332  .18664 .06841       .0094
O5    .18760  .09380 .09145       .0098
O6    .19796  .18744 .77538       .0079
O7    .28530  .28592 .07952       .0072
O8    .20982  .27070 .44079       .0085
H3      .249   .1245    .36         .06
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Schorl
Download hom/schorl.pdf
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L4b
_database_code_amcsd 0003958
15.9658 15.9658 7.1487 90 90 120 R3m
atom       x      y      z   occ   Uiso
CaX        0      0 .22748  .009  .0234
NaX        0      0 .22748  .632  .0234
KX         0      0 .22748  .009  .0234
TiY   .12424 .06212 .62749 .0077 .00755
AlY   .12424 .06212 .62749 .3523 .00755
Fe3+Y .12424 .06212 .62749 .1393 .00755
Fe2+Y .12424 .06212 .62749 .3797 .00755
MnY   .12424 .06212 .62749 .0413 .00755
ZnY   .12424 .06212 .62749 .0223 .00755
LiY   .12424 .06212 .62749 .0573 .00755
AlZ   .29832 .26140 .61065 .9618  .0048
Fe3Z  .29832 .26140 .61065 .0275  .0048
FeZ   .29832 .26140 .61065 .0087  .0048
MgZ   .29832 .26140 .61065  .002  .0048
B     .11013 .22026 .45520        .0054
SiT   .19190 .18991      0 .9882  .0040
AlT   .19190 .18991      0 .0118  .0040
F1W        0      0 .78097  .295   .045
OH1W       0      0 .78097  .363   .045
O1         0      0 .78097  .342   .045
O2    .06147 .12294 .48621        .0152
O3V   .26860 .13430 .50962        .0104
O4    .09339 .18678 .06905        .0086
O5    .18714 .09357 .09126        .0085
O6    .19779 .18738 .77572        .0069
O7    .28519 .28571 .07954        .0062
O8    .20980 .27072 .44095        .0077
H3      .261  .1305   .390          .06
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Schorl
Download hom/schorl.pdf
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L4d
_database_code_amcsd 0003959
15.9768 15.9768 7.1534 90 90 120 R3m
atom       x       y      z   occ   Uiso
CaX        0       0 .22648  .022  .0228
NaX        0       0 .22648  .556  .0228
KX         0       0 .22648  .007  .0228
TiY   .12429 .062145 .62778 .0063 .00759
AlY   .12429 .062145 .62778 .3557 .00759
Fe3+Y .12429 .062145 .62778 .1347 .00759
Fe2+Y .12429 .062145 .62778  .442 .00759
MnY   .12429 .062145 .62778 .0143 .00759
MgY   .12429 .062145 .62778 .0357 .00759
ZnY   .12429 .062145 .62778  .011 .00759
AlZ   .29840  .26155 .61057 .9533 .00447
Fe3Z  .29840  .26155 .61057 .0417 .00447
FeZ   .29840  .26155 .61057 .0002 .00447
MgZ   .29840  .26155 .61057  .005 .00447
B     .11032  .22064 .45469        .0052
SiT   .19196  .18992      0 .9805 .00387
AlT   .19196  .18992      0 .0195 .00387
F1W        0       0 .78056  .201   .039
OH1W       0       0 .78056  .347   .039
O1         0       0 .78056  .452   .039
O2    .06170  .12340 .48699        .0146
O3V   .26807 .134035 .50941        .0111
O4    .09342  .18684 .06841        .0084
O5    .18750  .09375 .09164        .0086
O6    .19789  .18741 .77562        .0070
O7    .28522  .28575 .07907        .0064
O8    .20983  .27073 .44069        .0079
H3      .254    .127   .386          .09
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Oxy-schorl
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L1v
_database_code_amcsd 0003960
15.9825 15.9825 7.1596 90 90 120 R3m
atom       x      y      z   occ   Uiso
CaX        0      0 .22594  .048  .0209
NaX        0      0 .22594  .647  .0209
KX         0      0 .22594  .010  .0209
TiY   .12452 .06226 .62843 .0107 .00786
AlY   .12452 .06226 .62843 .2883 .00786
Fe3+Y .12452 .06226 .62843 .2427 .00786
Fe2+Y .12452 .06226 .62843 .3623 .00786
MnY   .12452 .06226 .62843 .0107 .00786
MgY   .12452 .06226 .62843  .063 .00786
ZnY   .12452 .06226 .62843 .0087 .00786
LiY   .12452 .06226 .62843 .0133 .00786
AlZ   .29850 .26164 .61093 .9538  .0048
Fe3Z  .29850 .26164 .61093  .032  .0048
FeZ   .29850 .26164 .61093 .0038  .0048
MgZ   .29850 .26164 .61093 .0103  .0048
B     .11030 .22060 .45479        .0049
SiT   .19200 .18999      0 .9718 .00399
AlT   .19200 .18999      0 .0282 .00399
F1W        0      0 .78131  .201   .042
OH1W       0      0 .78131  .367   .042
O1         0      0 .78131  .432   .042
O2    .06154 .12308 .48544        .0145
O3V   .26866 .13433 .50964        .0109
O4    .09317 .18634 .06864        .0088
O5    .18676 .09338 .09128        .0089
O6    .19794 .18748 .77573        .0070
O7    .28533 .28579 .07946        .0064
O8    .20979 .27061 .44096        .0078
H3      .261  .1305   .394          .03
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Oxy-schorl
 
Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S
Download am/vol90/AM90_1784.pdf
American Mineralogist 90 (2005) 1784-1792
Crystal chemistry of the elbaite-schorl series
Locality: Cruziero pegmatite, Minas Gerais, Brazil
Sample: L1z
_database_code_amcsd 0003961
15.9842 15.9842 7.1581 90 90 120 R3m
atom       x      y      z   occ   Uiso
CaX        0      0 .22528  .071  .0203
NaX        0      0 .22528  .629  .0203
KX         0      0 .22528  .007  .0203
TiY   .12454 .06227 .62850 .0113 .00805
AlY   .12454 .06227 .62850 .3087 .00805
Fe3+Y .12454 .06227 .62850  .188 .00805
Fe2+Y .12454 .06227 .62850 .4093 .00805
MnY   .12454 .06227 .62850  .012 .00805
MgY   .12454 .06227 .62850 .0433 .00805
ZnY   .12454 .06227 .62850 .0103 .00805
LiY   .12454 .06227 .62850 .0167 .00805
AlZ   .29848 .26167 .61089 .9352  .0049
Fe3Z  .29848 .26167 .61089 .0158  .0049
FeZ   .29848 .26167 .61089 .0213  .0049
MgZ   .29848 .26167 .61089 .0277  .0049
B     .11022 .22044 .45450        .0054
SiT   .19198 .18997      0  .972 .00428
AlT   .19198 .18997      0  .028 .00428
F1W        0      0 .78150  .249   .040
OH1W       0      0 .78150  .321   .040
O1         0      0 .78150  .430   .040
O2    .06159 .12318 .48544        .0139
O3V   .26860 .13430 .50965        .0108
O4    .09318 .18636 .06852        .0088
O5    .18686 .09343 .09141        .0093
O6    .19789 .18751 .77579        .0070
O7    .28532 .28577 .07937        .0067
O8    .20975 .27057 .44099        .0080
H3      .259  .1295   .396          .07
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn01
_database_code_amcsd 0004260
8.0883 8.0883 8.0883 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .760  .0039  .0039  .0039      0      0      0
AlT     .125   .125   .125  .234  .0039  .0039  .0039      0      0      0
Mn2+T   .125   .125   .125  .003  .0039  .0039  .0039      0      0      0
Mn3+T   .125   .125   .125  .003  .0039  .0039  .0039      0      0      0
AlM       .5     .5     .5  .879  .0041  .0041  .0041      0      0      0
MgM       .5     .5     .5  .117  .0041  .0041  .0041      0      0      0
Mn2+M     .5     .5     .5 .0015  .0041  .0041  .0041      0      0      0
Mn3+M     .5     .5     .5  .003  .0041  .0041  .0041      0      0      0
O     .26213 .26213 .26213        .0072  .0072  .0072      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn05
_database_code_amcsd 0004261
8.0965 8.0965 8.0965 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .757  .0042  .0042  .0042      0      0      0
AlT     .125   .125   .125  .228  .0042  .0042  .0042      0      0      0
Mn2+T   .125   .125   .125  .013  .0042  .0042  .0042      0      0      0
Mn3+T   .125   .125   .125  .003  .0042  .0042  .0042      0      0      0
AlM       .5     .5     .5  .872  .0040  .0040  .0040      0      0      0
MgM       .5     .5     .5 .1045  .0040  .0040  .0040      0      0      0
Mn2+M     .5     .5     .5  .011  .0040  .0040  .0040      0      0      0
Mn3+M     .5     .5     .5 .0125  .0040  .0040  .0040      0      0      0
O     .26212 .26212 .26212        .0081  .0081  .0081      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn10
_database_code_amcsd 0004262
8.1321 8.1321 8.1321 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .749  .0055  .0055  .0055      0      0      0
AlT     .125   .125   .125  .134  .0055  .0055  .0055      0      0      0
Mn2+T   .125   .125   .125  .027  .0055  .0055  .0055      0      0      0
Mn3+T   .125   .125   .125  .089  .0055  .0055  .0055      0      0      0
AlM       .5     .5     .5  .837  .0053  .0053  .0053      0      0      0
MgM       .5     .5     .5  .069  .0053  .0053  .0053      0      0      0
Mn2+M     .5     .5     .5 .0425  .0053  .0053  .0053      0      0      0
Mn3+M     .5     .5     .5 .0515  .0053  .0053  .0053      0      0      0
O     .26232 .26232 .26232        .0108  .0108  .0108      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn20
_database_code_amcsd 0004263
8.1413 8.1413 8.1413 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .758  .0059  .0059  .0059      0      0      0
AlT     .125   .125   .125  .104  .0059  .0059  .0059      0      0      0
Mn2+T   .125   .125   .125  .013  .0059  .0059  .0059      0      0      0
Mn3+T   .125   .125   .125  .126  .0059  .0059  .0059      0      0      0
AlM       .5     .5     .5  .823  .0053  .0053  .0053      0      0      0
MgM       .5     .5     .5 .0705  .0053  .0053  .0053      0      0      0
Mn2+M     .5     .5     .5  .044  .0053  .0053  .0053      0      0      0
Mn3+M     .5     .5     .5  .062  .0053  .0053  .0053      0      0      0
O     .26231 .26231 .26231        .0107  .0107  .0107      0      0      0
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Dravite
Download hom/dravite.pdf
Bosi F
Download am/vol93/AM93_1647.pdf
American Mineralogist 93 (2008) 1647-1653
Disordering of Fe2+ over octahedrally coordinated sites of tourmaline
Locality: Uto Island, south of Stockholm, Sweden
_database_code_amcsd 0004680
15.9875 15.9875 7.2372 90 90 120 R3m
atom       x       y      z  occ  Uiso
NaX        0       0 .22803  .64 .0121
CaX        0       0 .22803  .29 .0121
KX         0       0 .22803  .01 .0121
MgY   .12314  .06157 .63654 .427 .0072
FeY   .12314  .06157 .63654 .383 .0072
AlY   .12314  .06157 .63654  .18 .0072
MnY   .12314  .06157 .63654 .007 .0072
TiY   .12314  .06157 .63654 .003 .0072
AlZ   .29818  .26182 .61179  .79 .0054
MgZ   .29818  .26182 .61179  .16 .0054
FeZ   .29818  .26182 .61179  .05 .0054
B     .11004  .22008 .45391      .0067
SiT   .19155  .18979      0      .0050
O1W        0       0 .77405  .38 .0118
OH1W       0       0 .77405  .54 .0118
FO1W       0       0 .77405  .08 .0118
O2    .06076  .12152 .48109      .0099
O3V   .26447 .132235 .51197      .0115
O4    .09254  .18508 .07090      .0098
O5    .18277 .091385 .09062      .0099
O6    .19543  .18604 .77857      .0084
O7    .28443  .28420 .07916      .0087
O8    .20917  .26991 .44095      .0102
H      .2510   .1255  .3888        .04
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Picromerite
Download hom/picromerite.pdf
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004776
9.0954 12.2484 6.1335 90 104.880 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)
K     .13134  .34617 .34067 .03040 .03259 .03123 .02921 -.00269 .01124 -.00037
MgM        0       0      0 .01600  .0154  .0168  .0157  -.0011  .0037   .0002
S     .41077  .13607 .72574 .01749 .01540 .01931 .01754 -.00266 .00382 -.00196
O1    .40448  .23014 .57271  .0333  .0511  .0242  .0240  -.0128  .0083   .0023
O2    .55583  .07906  .7543  .0410  .0185  .0552  .0456   .0099  .0016  -.0102
O3    .28666  .06067 .62018 .02365  .0214  .0240  .0257  -.0080  .0064  -.0059
O4    .39265  .17398 .94652  .0272  .0377  .0261  .0193  -.0045  .0103  -.0048
OW1   .16878  .10875 .16561 .02416  .0219  .0284  .0208  -.0074  .0029  -.0005
OW2  -.16687  .11337 .03085 .02245  .0192  .0208  .0272   .0013  .0058   .0010
OW3  -.00576 -.06931 .29752 .02324  .0280  .0219  .0225   .0028  .0114   .0037
H11     .208    .090   .284   .045
H12     .232    .124   .104   .032
H21    -.245    .104  -.054   .049
H22    -.145    .177  -.003   .040
H31    -.073   -.066   .340   .075
H32     .027   -.131   .334   .051
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K2Fe(SO4)2(H2O)6
 
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004777
9.0822 12.2786 6.1765 90 104.568 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)
K     .13292  .34612 .34165 .03318  .0335  .0321  .0281  -.0024  .0088  -.0002
FeM        0       0      0 .01664  .0152  .0171  .0157 -.00117 .00047  .00022
S     .41170  .13502 .72661 .02074  .0166  .0206  .0174 -.00235  .0016 -.00192
O1     .4065  .22972  .5758  .0370  .0515  .0258  .0242  -.0121  .0038   .0041
O2     .5553   .0764  .7503  .0441  .0202  .0598  .0410   .0109 -.0016  -.0133
O3    .28558  .06087  .6222  .0276  .0230  .0261  .0263  -.0083  .0051  -.0056
O4     .3960  .17192  .9476  .0303  .0377  .0280  .0199  -.0031  .0081  -.0040
OW1    .1725  .11375  .1714  .0284  .0228  .0309  .0214  -.0072 -.0013   .0004
OW2  -.17268  .11702  .0311  .0265  .0210  .0237  .0284   .0028  .0043   .0011
OW3   -.0045 -.07101  .3023  .0274  .0307  .0253  .0214   .0032  .0084   .0037
H11     .215    .088   .298   .029
H12     .247    .121   .108   .061
H21    -.262    .102  -.070   .035
H22    -.128    .185   .034   .070
H31    -.093   -.070   .341   .055
H32     .040   -.141   .354   .061
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K2Co(SO4)2(H2O)6
 
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004778
9.0609 12.2156 6.1586 90 104.839 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)
K     .13269  .34534 .34159 .02916  .0301  .0304 .02903 -.00223 .01121 -.00041
CoM        0       0      0 .01471 .01264 .01578 .01555 -.00105 .00331  .00029
S     .41148  .13499 .72532 .01711 .01455 .01910 .01763 -.00239 .00404 -.00191
O1    .40752  .23005  .5751  .0319  .0462  .0242  .0244  -.0119  .0074   .0023
O2    .55540  .07588  .7517  .0387  .0176  .0523  .0427   .0096  .0013  -.0103
O3    .28472  .06080  .6189  .0232  .0189  .0246  .0265  -.0076  .0068  -.0051
O4    .39463  .17267  .9464  .0260  .0355  .0250  .0189  -.0039  .0096  -.0034
OW1   .17019  .11228  .1665  .0233  .0201  .0277  .0207  -.0068  .0028  -.0004
OW2  -.17045  .11495  .0340  .0222  .0177  .0214  .0274   .0011  .0058   .0004
OW3  -.00388 -.06892  .3000  .0226  .0270  .0217  .0215   .0034  .0107   .0036
H11     .205    .091   .290   .035
H12     .238    .121   .102   .048
H21    -.254    .104  -.050   .058
H22    -.147    .176  -.001   .048
H31    -.072   -.060   .346   .061
H32     .024   -.130   .333   .057
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K2Ni(SO4)2(H2O)6
 
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004779
9.0049 12.1904 6.1368 90 105.047 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)
K     .13415  .34561 .34287 .02864 .03046  .0295 .02847 -.00189 .01221 -.00026
NiM        0       0      0 .01387 .01271 .01479 .01434 -.00095 .00391  .00014
S     .41182  .13508 .72625 .01642 .01451 .01763 .01711 -.00207 .00410 -.00185
O1    .40933  .22977  .5747  .0305  .0466  .0221  .0236  -.0101  .0103   .0021
O2    .55685  .07498  .7563  .0374  .0172  .0486  .0429   .0090  .0017  -.0096
O3    .28357  .06140  .6186  .0223  .0192  .0238  .0248  -.0080  .0073  -.0049
O4    .39398  .17389  .9472  .0257  .0355  .0257  .0177  -.0035  .0100  -.0035
OW1   .16694  .11095  .1630  .0214  .0200  .0245  .0191  -.0061  .0043  -.0013
OW2  -.16659  .11244  .0356  .0204  .0177  .0191  .0246   .0007  .0061  -.0005
OW3   .00028 -.06662  .3016  .0207  .0252  .0197  .0195   .0013  .0100   .0028
H11     .204    .087   .292   .032
H12     .223    .122   .095   .044
H21    -.249    .102  -.051   .048
H22    -.149    .174  -.005   .042
H31    -.065   -.064   .328   .075
H32     .028   -.135   .328   .064
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Cyanochroite
Download hom/cyanochroite.pdf
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004780
9.0851 12.1302 6.1674 90 104.450 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)
K     .12305  .34736 .34202 .02853 .02998 .03057 .02703 -.00119 .01086 -.00043
CuM        0       0      0 .01548 .01541 .01697 .01406 -.00243 .00367  .00068
S     .40127  .13607 .72269 .01757 .01673 .01915 .01706 -.00278 .00465 -.00135
O1    .39830  .23523  .5827  .0316  .0466  .0233  .0245  -.0109  .0079   .0035
O2    .54389  .07577  .7409  .0359  .0193  .0482  .0381   .0076  .0033  -.0076
O3    .27318  .06377 .61100  .0230  .0201  .0258  .0236  -.0076  .0062  -.0052
O4    .38523  .16801 .94724  .0273  .0357  .0295  .0188  -.0031  .0100  -.0044
OW1   .16072  .11203  .1636  .0261  .0238  .0346  .0192  -.0058  .0043   .0026
OW2  -.18654  .11833  .0369  .0270  .0235  .0282  .0282  -.0021  .0045   .0031
OW3  -.00266 -.06475 .28730  .0204  .0222  .0220  .0188   .0014  .0081   .0033
H11     .194    .093   .295   .055
H12     .228    .122   .098   .044
H21    -.265    .108  -.052   .047
H22    -.161    .184   .005   .055
H31    -.074   -.061   .325   .059
H32     .033   -.131   .316   .064
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K2Zn(SO4)2(H2O)6
 
Bosi F, Belardi G, Ballirano P
Download am/vol94/AM94_74.pdf
American Mineralogist 94 (2009) 74-82
Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
with M2+= Mg, Fe, Co, Ni, Cu, and Zn
Locality: synthetic
_database_code_amcsd 0004781
9.0449 12.2213 6.1592 90 104.775 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)
K     .13362  .34570 .34310 .02896  .0311  .0299  .0281  -.0025  .0115  -.0003
ZnM        0       0      0 .01671  .0164 .01722 .01629 -.00150 .00369  .00033
S     .41199  .13524 .72669 .01703  .0154  .0183  .0174  -.0026  .0042  -.0014
O1     .4079  .23002  .5770  .0327  .0506  .0238  .0228  -.0123  .0076   .0030
O2     .5562   .0760  .7528  .0388  .0187  .0518  .0430   .0100  .0023  -.0104
O3     .2841  .06149  .6206  .0232  .0189  .0260  .0255  -.0078  .0070  -.0068
O4     .3954  .17307  .9477  .0255  .0339  .0257  .0190  -.0033  .0103  -.0046
OW1    .1699  .11285  .1667  .0232  .0209  .0271  .0210  -.0065  .0042  -.0004
OW2   -.1702  .11474  .0352  .0222  .0199  .0219  .0248   .0005  .0056   .0001
OW3   -.0023 -.06799  .3000  .0225  .0272  .0220  .0206   .0025  .0104   .0019
H11     .199    .095   .292   .039
H12     .230    .121   .105   .038
H21    -.245    .100  -.053   .047
H22    -.149    .173   .003   .057
H31    -.084   -.063   .337   .067
H32     .031   -.127   .329   .050
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: Mgt100
_database_code_amcsd 0004815
8.3967 8.3967 8.3967 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125  .0056  .0056  .0056      0      0      0
FeM     .5     .5     .5  .0071  .0071  .0071 .00072 .00072 .00072
O   .25476 .25476 .25476  .0072  .0072  .0072 -.0005 -.0005 -.0005
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10C
_database_code_amcsd 0004816
8.4067 8.4067 8.4067 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125      .00506 .00506 .00506      0      0      0
FeM     .5     .5     .5 .952 .00663 .00663 .00663 .00100 .00100 .00100
TiM     .5     .5     .5 .048 .00663 .00663 .00663 .00100 .00100 .00100
O   .25496 .25496 .25496       .0069  .0069  .0069 -.0008 -.0008 -.0008
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50B
_database_code_amcsd 0004817
8.4095 8.4095 8.4095 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0059  .0059  .0059      0      0      0
FeM     .5     .5     .5 .951 .00735 .00735 .00735 .00092 .00092 .00092
TiM     .5     .5     .5 .049 .00735 .00735 .00735 .00092 .00092 .00092
O   .25502 .25502 .25502       .0078  .0078  .0078 -.0007 -.0007 -.0007
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10Ai
_database_code_amcsd 0004818
8.4145 8.4145 8.4145 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0038  .0038  .0038      0      0      0
FeM     .5     .5     .5 .907 .00534 .00534 .00534 .00103 .00103 .00103
TiM     .5     .5     .5 .093 .00534 .00534 .00534 .00103 .00103 .00103
O   .25502 .25502 .25502       .0057  .0057  .0057 -.0006 -.0006 -.0006
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10Ao
_database_code_amcsd 0004819
8.4250 8.4250 8.4250 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0092  .0092  .0092      0      0      0
FeM     .5     .5     .5 .879  .0107  .0107  .0107 .00092 .00092 .00092
TiM     .5     .5     .5 .121  .0107  .0107  .0107 .00092 .00092 .00092
O   .25535 .25535 .25535       .0115  .0115  .0115 -.0007 -.0007 -.0007
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi20A
_database_code_amcsd 0004820
8.4348 8.4348 8.4348 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0045  .0045  .0045      0      0      0
FeM     .5     .5     .5 .823  .0050  .0050  .0050 .00068 .00068 .00068
TiM     .5     .5     .5 .177  .0050  .0050  .0050 .00068 .00068 .00068
O   .25596 .25596 .25596       .0073  .0073  .0073 -.0006 -.0006 -.0006
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi30A
_database_code_amcsd 0004821
8.4569 8.4569 8.4569 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0059  .0059  .0059      0      0      0
FeM     .5     .5     .5 .769 .00591 .00591 .00591 .00043 .00043 .00043
TiM     .5     .5     .5 .231 .00591 .00591 .00591 .00043 .00043 .00043
O   .25660 .25660 .25660       .0087  .0087  .0087 -.0004 -.0004 -.0004
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50Bd
_database_code_amcsd 0004822
8.4716 8.4716 8.4716 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125       .0076  .0076  .0076       0       0       0
FeM     .5     .5     .5 .6935 .0067  .0067  .0067 -.00003 -.00003 -.00003
TiM     .5     .5     .5 .2925 .0067  .0067  .0067 -.00003 -.00003 -.00003
AlM     .5     .5     .5  .014 .0067  .0067  .0067 -.00003 -.00003 -.00003
O   .25797 .25797 .25797       .0109  .0109  .0109  -.0007  -.0007  -.0007
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50C
_database_code_amcsd 0004823
8.4875 8.4875 8.4875 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125       .0098  .0098  .0098       0       0       0
FeM     .5     .5     .5 .678  .0088  .0088  .0088 -.00011 -.00011 -.00011
TiM     .5     .5     .5 .322  .0088  .0088  .0088 -.00011 -.00011 -.00011
O   .25827 .25827 .25827       .0128  .0128  .0128  -.0006  -.0006  -.0006
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi40A
_database_code_amcsd 0004824
8.4972 8.4972 8.4972 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0093  .0093  .0093       0       0       0
FeM     .5     .5     .5 .6435  .0077  .0077  .0077 -.00020 -.00020 -.00020
TiM     .5     .5     .5 .3565  .0077  .0077  .0077 -.00020 -.00020 -.00020
O   .25855 .25855 .25855        .0128  .0128  .0128  -.0011  -.0011  -.0011
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi60A
_database_code_amcsd 0004825
8.4975 8.4975 8.4975 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0073  .0073  .0073       0       0       0
FeM     .5     .5     .5  .655  .0058  .0058  .0058 -.00027 -.00027 -.00027
TiM     .5     .5     .5  .345  .0058  .0058  .0058 -.00027 -.00027 -.00027
O   .25917 .25917 .25917        .0108  .0108  .0108  -.0019  -.0019  -.0019
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi70A
_database_code_amcsd 0004826
8.5052 8.5052 8.5052 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0130  .0130  .0130       0       0       0
FeM     .5     .5     .5  .624  .0115  .0115  .0115 -.00049 -.00049 -.00049
TiM     .5     .5     .5  .376  .0115  .0115  .0115 -.00049 -.00049 -.00049
O   .25947 .25947 .25947        .0165  .0165  .0165  -.0011  -.0011  -.0011
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi80Ac
_database_code_amcsd 0004827
8.5059 8.5059 8.5059 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5 .6235  .0057  .0057  .0057 -.00025 -.00025 -.00025
TiM     .5     .5     .5 .3755  .0057  .0057  .0057 -.00025 -.00025 -.00025
O   .25924 .25924 .25924        .0111  .0111  .0111  -.0016  -.0016  -.0016
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi80Af
_database_code_amcsd 0004828
8.5079 8.5079 8.5079 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5  .622  .0057  .0057  .0057 -.00022 -.00022 -.00022
TiM     .5     .5     .5  .378  .0057  .0057  .0057 -.00022 -.00022 -.00022
O   .25912 .25912 .25912        .0113  .0113  .0113  -.0019  -.0019  -.0019
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib3
_database_code_amcsd 0004829
8.5139 8.5139 8.5139 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5    .6  .0054  .0054  .0054 -.00051 -.00051 -.00051
TiM     .5     .5     .5    .4  .0054  .0054  .0054 -.00051 -.00051 -.00051
O   .25980 .25980 .25980        .0113  .0113  .0113  -.0024  -.0024  -.0024
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib2
_database_code_amcsd 0004830
8.5220 8.5220 8.5220 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0073  .0073  .0073       0       0       0
FeM     .5     .5     .5 .5775  .0049  .0049  .0049 -.00058 -.00058 -.00058
TiM     .5     .5     .5 .4225  .0049  .0049  .0049 -.00058 -.00058 -.00058
O   .26025 .26025 .26025        .0110  .0110  .0110  -.0029  -.0029  -.0029
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib4
_database_code_amcsd 0004831
8.5274 8.5274 8.5274 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0117  .0117  .0117       0       0       0
FeM     .5     .5     .5  .546  .0092  .0092  .0092 -.00068 -.00068 -.00068
TiM     .5     .5     .5  .454  .0092  .0092  .0092 -.00068 -.00068 -.00068
O   .26065 .26065 .26065        .0156  .0156  .0156  -.0034  -.0034  -.0034
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib1c
_database_code_amcsd 0004832
8.5307 8.5307 8.5307 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0077  .0077  .0077       0       0       0
FeM     .5     .5     .5  .535  .0051  .0051  .0051 -.00068 -.00068 -.00068
TiM     .5     .5     .5  .465  .0051  .0051  .0051 -.00068 -.00068 -.00068
O   .26077 .26077 .26077        .0119  .0119  .0119  -.0038  -.0038  -.0038
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib1b
_database_code_amcsd 0004833
8.5322 8.5322 8.5322 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0104  .0104  .0104       0       0       0
FeM     .5     .5     .5 .5275  .0076  .0076  .0076 -.00071 -.00071 -.00071
TiM     .5     .5     .5 .4725  .0076  .0076  .0076 -.00071 -.00071 -.00071
O   .26074 .26074 .26074        .0143  .0143  .0143  -.0035  -.0035  -.0035
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Afghanite
Download hom/afghanite.pdf
Ballirano P, Bosi F
 
American Mineralogist 97 (2012) 630-640
Thermal behavior of afghanite, an ABABACAC member of the cancrinite group
Locality: Case Collina, Latium, Italy
_database_code_amcsd 0018843
12.7961 12.7961 21.4094 90 90 120 P31c
atom       x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaM1   .5606 .7815  .3628   .5 .0358  .0470  .0265  .0413  .0239  .0096  .0028
KM1    .5606 .7815  .3628   .5 .0358  .0470  .0265  .0413  .0239  .0096  .0028
NaM2   .0050 .4982  .4905  .58 .0332  .0569  .0236  .0295  .0281 -.0120 -.0048
CaM2   .0050 .4982  .4905  .42 .0332  .0569  .0236  .0295  .0281 -.0120 -.0048
NaM3   .5191 .4883  .7407      .0394  .0295  .0335  .0352  .0008  .0003  .0023
NaM4   .7774 .5553  .6268 .085 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
CaM4   .7774 .5553  .6268 .085 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
KM4    .7774 .5553  .6268  .25 .0541  .0301  .0380  .0962  .0186 -.0061 -.0010
NaM4a  .7910 .5768  .6178 .335 .0596  .0416  .1347  .0300  .0647  .0083  .0067
KM4a   .7910 .5768  .6178 .085 .0596  .0416  .1347  .0300  .0647  .0083  .0067
Ca1        0     0  .5021      .0140  .0131  .0131  .0157  .0065      0      0
Ca2        0     0  .7516      .0128  .0116  .0116  .0153  .0058      0      0
Ca3      1/3   2/3  .6324      .0204  .0141  .0141  .0330  .0070      0      0
Ca4      1/3   2/3  .8780      .0285  .0166  .0166  .0524  .0083      0      0
Si1    .7476 .7469  .4955      .0075  .0057  .0071  .0094  .0030  .0001 -.0012
Si2    .0766 .6618  .8695      .0079  .0093  .0073  .0067  .0040  .0001  .0000
Si3    .7488 .7443  .7449      .0067  .0062  .0079  .0076  .0039 -.0006 -.0009
Si4    .0768 .6615  .6218      .0068  .0090  .0064  .0055  .0043  .0008  .0002
Al1   -.0014 .7409  .9958      .0078  .0072  .0076  .0065  .0021  .0008  .0011
Al2    .5963 .6757  .8687      .0080  .0077  .0082  .0080  .0040  .0001  .0002
Al3    .7382 .9958  .7453      .0073  .0074  .0074  .0059  .0029  .0006  .0003
Al4    .5964 .6757  .6223      .0077  .0066  .0056  .0099  .0023 -.0002  .0001
O1    -.0095 .6612  .6764      .0154  .0163  .0140  .0086  .0022 -.0009 -.0049
O2     .6837 .6716  .6826      .0191  .0287  .0183  .0138  .0145 -.0159 -.0093
O3     .0041 .6518  .8054      .0157  .0215  .0149  .0103  .0088 -.0031  .0001
O4     .6663 .6635  .8028      .0207  .0236  .0123  .0230  .0065  .0109  .0011
O5     .7688 .8783  .7464      .0149  .0172  .0091  .0207  .0082  .0003 -.0038
O6    -.0005 .6650  .9277      .0167  .0212  .0142  .0098  .0052  .0031 -.0002
O7     .6776 .6762  .4336      .0197  .0184  .0280  .0115  .0106 -.0084 -.0131
O8     .0138 .6564  .5544      .0140  .0210  .0178  .0066  .0122 -.0034 -.0011
O9     .6593 .6685  .5520      .0213  .0258  .0128  .0202  .0060  .0110  .0032
O10    .8755 .7595  .5039      .0222  .0106  .0306  .0297  .0135 -.0017 -.0102
O11    .7749 .8851  .4962      .0185  .0213  .0063  .0256  .0052  .0023 -.0011
O12    .8819 .7636  .7518      .0182  .0125  .0224  .0253  .0128 -.0050 -.0043
O13    .0912 .5438  .6271      .0232  .0260  .0141  .0367  .0154  .0012  .0013
O14    .0881 .5423  .8776      .0211  .0290  .0110  .0289  .0141  .0019  .0014
O15    .2131 .7730  .6273      .0184  .0116  .0117  .0291  .0038 -.0004  .0014
O16    .2138 .7709  .8683      .0181  .0103  .0108  .0269  .0006 -.0011  .0028
S1       2/3   1/3  .7450      .0421  .0425  .0425  .0414  .0213      0      0
S2       1/3   2/3  .4651      .0285  .0310  .0310  .0234  .0155      0      0
S3       1/3   2/3  .0322      .0694  .0878  .0878  .0324  .0439      0      0
OS1a   .4097 .7754  .2626  1/3 .0629
OS1b   .4461 .7585  .2192  1/3 .0835
OS1c   .4220 .6776  .2941  1/3 .0756
OS1d   .3742 .7769  .1983  1/3 .0589
OS2a     1/3   2/3  .5303      .1571  .2253  .2253  .0206  .1127      0      0
OS2b   .2098 .5990  .4411      .0716  .0306  .0592  .1198  .0185 -.0220 -.0134
OS3a   .2320 .5780  .0714  1/3 .0769
OS3b   .2140 .6200  .0443  1/3 .0541
OS3c   .2779 .6387  .9771  1/3 .0984
OS3d   .2064 .5980 -.0039  1/3 .1390
Cl1        0     0  .6261      .0676  .0946  .0946  .0134  .0473      0      0
Cl2        0     0  .8763      .0660  .0918  .0918  .0141  .0459      0      0
Cl3    .3000 .6436  .7532  1/3 .0712  .0963  .0721  .0245  .0265  .0188 -.0023
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Tsilaisite
 
Bosi F, Skogby H, Agrosi G, Scandale E
 
American Mineralogist 97 (2012) 989-994
Tsilaisite, NaMn3Al6(Si6O18)(BO3)3(OH)3OH, a new mineral species of the tourmaline
supergroup from Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
Note: this dataset represents the standard tourmaline model
Locality: Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
_database_code_amcsd 0018865
15.9461 15.9461 7.1380 90 90 120 R3m
atom      x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX       0       0  .2286  .67  .0269  .0299  .0299  .0209  .0149       0       0
CaX       0       0  .2286  .02  .0269  .0299  .0299  .0209  .0149       0       0
KX        0       0  .2286  .01  .0269  .0299  .0299  .0209  .0149       0       0
Mn2Y .12399 .061995 .62408 .447 .01130  .0108 .00802  .0160 .00540 -.00255 -.00127
AlY  .12399 .061995 .62408 .380 .01130  .0108 .00802  .0160 .00540 -.00255 -.00127
LiY  .12399 .061995 .62408 .180 .01130  .0108 .00802  .0160 .00540 -.00255 -.00127
TiY  .12399 .061995 .62408 .013 .01130  .0108 .00802  .0160 .00540 -.00255 -.00127
AlZ  .29803  .26129 .61115      .00602 .00627 .00725 .00470 .00351 -.00009  .00054
SiT  .19190  .18997      0  .99 .00479 .00498 .00475 .00456 .00238 -.00002 -.00035
BT   .19190  .18997      0  .01 .00479 .00498 .00475 .00456 .00238 -.00002 -.00035
B    .10993  .21986  .4543       .0067  .0072  .0059  .0065  .0029   .0002   .0003
O1        0       0  .7794  .20  .0443   .064   .064  .0050  .0320       0       0
OH1       0       0  .7794  .39  .0443   .064   .064  .0050  .0320       0       0
F1        0       0  .7794  .41  .0443   .064   .064  .0050  .0320       0       0
O2   .06139  .12277  .4818       .0197  .0305  .0060  .0144  .0030   .0003   .0005
O3   .26843  .13422  .5100       .0115  .0237  .0104  .0047  .0119  -.0006  -.0003
H3     .259   .1297   .401        .017
O4   .09351  .18702  .0701       .0085  .0069  .0125  .0079  .0063  -.0007  -.0013
O5   .18698  .09349  .0917       .0084  .0142  .0066  .0071  .0071   .0018   .0009
O6   .19732  .18723 .77527      .00785  .0088  .0095  .0043  .0038   .0007  -.0004
O7   .28539  .28583 .08002      .00625  .0061  .0053  .0052  .0013   .0005  -.0006
O8   .21011  .27092 .44140      .00796  .0064  .0116  .0073  .0055   .0005   .0027
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Tsilaisite
 
Bosi F, Skogby H, Agrosi G, Scandale E
 
American Mineralogist 97 (2012) 989-994
Tsilaisite, NaMn3Al6(Si6O18)(BO3)3(OH)3OH, a new mineral species of the tourmaline
supergroup from Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
Note: this dataset represents the split atom model
Locality: Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
_database_code_amcsd 0018866
15.9461 15.9461 7.1380 90 90 120 R3m
atom      x       y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX       0       0  .2290  .754  .0261  .0287  .0287  .0208  .0143       0       0
MnY  .12400 .062000 .62407  .616 .01141  .0108 .00807  .0162 .00542 -.00265 -.00132
LiY  .12400 .062000 .62407  .384 .01141  .0108 .00807  .0162 .00542 -.00265 -.00132
AlZ  .29801  .26127 .61120 1.017 .00598 .00629 .00722 .00460 .00351 -.00009  .00057
B    .10999  .21998  .4543        .0070  .0074  .0071  .0063  .0035   .0001   .0002
Si   .19191  .18997      0       .00470 .00482 .00467 .00456 .00234  .00001 -.00041
O1    .0209  .01044  .7796 .3333  .0078
O2   .07115  .12293  .4819   .50  .0101
O3   .26862  .13431  .5100        .0114  .0235  .0105  .0044  .0118  -.0005  -.0003
H3     .256   .1280   .409         .017
O4   .09348  .18696 .07006        .0082  .0068  .0116  .0078  .0058  -.0006  -.0013
O5   .18697  .09349 .09176        .0083  .0145  .0064  .0067  .0072   .0014   .0007
O6   .19727  .18721 .77531       .00786  .0087  .0096  .0041  .0037   .0004  -.0007
O7   .28533  .28581 .08008       .00617  .0058  .0054  .0053  .0013   .0005  -.0006
O8   .21009  .27095 .44150       .00779  .0063  .0115  .0069  .0055   .0006   .0027
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Pargasite
Download hom/pargasite.pdf
Halenius U, Bosi F
 
American Mineralogist 97 (2012) 1635-1640
Cation ordering in Pb2+-bearing, Mn3+-rich pargasite from Langban, Sweden
Locality: Langban, Sweden
_database_code_amcsd 0019530
9.9448 18.0171 5.2829 90 105.445 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)
NaA2         0 .47416      0  .90  .0639  .0289   .048   .124       0   .038       0
Pb2+A2       0 .47416      0 .067  .0639  .0289   .048   .124       0   .038       0
KA2          0 .47416      0  .03  .0639  .0289   .048   .124       0   .038       0
MgM1         0 .08888     .5  .91  .0062  .0075  .0063  .0053       0  .0023       0
Mn3+M1       0 .08888     .5 .055  .0062  .0075  .0063  .0053       0  .0023       0
Fe3+M1       0 .08888     .5 .025  .0062  .0075  .0063  .0053       0  .0023       0
AlM1         0 .08888     .5  .01  .0062  .0075  .0063  .0053       0  .0023       0
MgM2         0 .17595      0 .805  .0051  .0056  .0051  .0049       0  .0018       0
Mn3+M2       0 .17595      0  .14  .0051  .0056  .0051  .0049       0  .0018       0
AlM2         0 .17595      0 .055  .0051  .0056  .0051  .0049       0  .0018       0
MgM3         0      0      0  .81  .0058  .0067  .0056  .0050       0  .0017       0
Mn3+M3       0      0      0  .04  .0058  .0067  .0056  .0050       0  .0017       0
AlM3         0      0      0  .14  .0058  .0067  .0056  .0050       0  .0017       0
CaM4         0 .27952     .5 .965 .00906  .0113  .0074  .0101       0 .00564       0
Mn2+M4'      0  .2628     .5  .07   .011
SiT1    .27974 .08489 .30315 .593 .00699  .0066  .0071  .0071 -.00048 .00154 -.00030
AlT1    .27974 .08489 .30315 .407 .00699  .0066  .0071  .0071 -.00048 .00154 -.00030
SiT2    .28968 .17254 .81127      .00629  .0061 .00688 .00595 -.00047 .00168  .00010
O1      .10767 .08634 .21947       .0091  .0078  .0108  .0084  -.0010  .0017   .0002
O2      .12024 .17250 .72790       .0076  .0057  .0091  .0079   .0002  .0014   .0003
O3      .10770      0 .71802       .0089  .0069  .0095  .0102       0  .0019       0
O4      .36588 .24907 .78694       .0101  .0115  .0085  .0109  -.0026  .0041  -.0004
O5      .34870 .13969 .11256       .0114  .0093  .0150  .0089  -.0004  .0004   .0048
O6      .34450 .11446 .61330       .0118  .0088  .0139  .0129   .0008  .0029  -.0051
O7      .34069      0  .2734       .0132  .0094  .0129  .0169       0  .0029       0
H3        .210      0   .766        .013
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl05b
Locality: synthetic
_database_code_amcsd 0019563
8.0853 8.0853 8.0853 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .01  .0045  .0045  .0045       0       0       0
MgT    .125   .125   .125 .75  .0045  .0045  .0045       0       0       0
AlT    .125   .125   .125 .25  .0045  .0045  .0045       0       0       0
MgM      .5     .5     .5 .12  .0046  .0046  .0046 -.00014 -.00014 -.00014
AlM      .5     .5     .5 .88  .0046  .0046  .0046 -.00014 -.00014 -.00014
O    .26200 .26200 .26200      .0078  .0078  .0078  .00022  .00022  .00022
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl15a2
Locality: synthetic
_database_code_amcsd 0019564
8.0858 8.0858 8.0858 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .03  .0043  .0043  .0043       0       0       0
MgT    .125   .125   .125  .73  .0043  .0043  .0043       0       0       0
AlT    .125   .125   .125  .24  .0043  .0043  .0043       0       0       0
CuM      .5     .5     .5 .015  .0045  .0045  .0045 -.00011 -.00011 -.00011
MgM      .5     .5     .5 .105  .0045  .0045  .0045 -.00011 -.00011 -.00011
AlM      .5     .5     .5  .88  .0045  .0045  .0045 -.00011 -.00011 -.00011
O    .26208 .26208 .26208       .0078  .0078  .0078  .00010  .00010  .00010
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Spinel
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Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl30bw
Locality: synthetic
_database_code_amcsd 0019565
8.0857 8.0857 8.0857 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .07  .0056  .0056  .0056       0       0       0
MgT    .125   .125   .125  .68  .0056  .0056  .0056       0       0       0
AlT    .125   .125   .125  .25  .0056  .0056  .0056       0       0       0
CuM      .5     .5     .5 .025  .0048  .0048  .0048 -.00021 -.00021 -.00021
MgM      .5     .5     .5  .10  .0048  .0048  .0048 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .875  .0048  .0048  .0048 -.00021 -.00021 -.00021
O    .26203 .26203 .26203       .0085  .0085  .0085  .00018  .00018  .00018
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl50bw
Locality: synthetic
_database_code_amcsd 0019566
8.0867 8.0867 8.0867 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .14  .0059  .0059  .0059       0       0       0
MgT    .125   .125   .125 .62  .0059  .0059  .0059       0       0       0
AlT    .125   .125   .125 .24  .0059  .0059  .0059       0       0       0
CuM      .5     .5     .5 .05 .00477 .00477 .00477 -.00019 -.00019 -.00019
MgM      .5     .5     .5 .07 .00477 .00477 .00477 -.00019 -.00019 -.00019
AlM      .5     .5     .5 .88 .00477 .00477 .00477 -.00019 -.00019 -.00019
O    .26204 .26204 .26204      .0087  .0087  .0087  .00016  .00016  .00016
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Spinel
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Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl70aw
Locality: synthetic
_database_code_amcsd 0019567
8.0852 8.0852 8.0852 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .24  .0067  .0067  .0067       0       0       0
MgT    .125   .125   .125  .52  .0067  .0067  .0067       0       0       0
AlT    .125   .125   .125  .24  .0067  .0067  .0067       0       0       0
CuM      .5     .5     .5 .085 .00523 .00523 .00523 -.00024 -.00024 -.00024
MgM      .5     .5     .5 .035 .00523 .00523 .00523 -.00024 -.00024 -.00024
AlM      .5     .5     .5 .875 .00523 .00523 .00523 -.00024 -.00024 -.00024
O    .26198 .26198 .26198       .0096  .0096  .0096   .0001   .0001   .0001
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Spinel
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Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl70bm
Locality: synthetic
_database_code_amcsd 0019568
8.0846 8.0846 8.0846 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .26  .0069  .0069  .0069       0       0       0
MgT    .125   .125   .125 .50  .0069  .0069  .0069       0       0       0
AlT    .125   .125   .125 .24  .0069  .0069  .0069       0       0       0
CuM      .5     .5     .5 .09  .0055  .0055  .0055 -.00023 -.00023 -.00023
MgM      .5     .5     .5 .03  .0055  .0055  .0055 -.00023 -.00023 -.00023
AlM      .5     .5     .5 .88  .0055  .0055  .0055 -.00023 -.00023 -.00023
O    .26200 .26200 .26200      .0102  .0102  .0102   .0001   .0001   .0001
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(Cu.69Mg.31)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl90dw
Locality: synthetic
_database_code_amcsd 0019569
8.0857 8.0857 8.0857 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .43  .0079  .0079  .0079       0       0       0
MgT    .125   .125   .125 .31  .0079  .0079  .0079       0       0       0
AlT    .125   .125   .125 .26  .0079  .0079  .0079       0       0       0
CuM      .5     .5     .5 .13  .0060  .0060  .0060 -.00027 -.00027 -.00027
AlM      .5     .5     .5 .87  .0060  .0060  .0060 -.00027 -.00027 -.00027
O    .26191 .26191 .26191      .0114  .0114  .0114   .0000   .0000   .0000
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(Cu.70Mg.30)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl90dm
Locality: synthetic
_database_code_amcsd 0019570
8.0831 8.0831 8.0831 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .44  .0082  .0082  .0082       0       0       0
MgT    .125   .125   .125 .30  .0082  .0082  .0082       0       0       0
AlT    .125   .125   .125 .26  .0082  .0082  .0082       0       0       0
CuM      .5     .5     .5 .13  .0061  .0061  .0061 -.00026 -.00026 -.00026
AlM      .5     .5     .5 .87  .0061  .0061  .0061 -.00026 -.00026 -.00026
O    .26193 .26193 .26193      .0114  .0114  .0114   .0001   .0001   .0001
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(Cu.78Mg.22)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl95b
Locality: synthetic
_database_code_amcsd 0019571
8.0841 8.0841 8.0841 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .51  .0081  .0081  .0081       0       0       0
MgT    .125   .125   .125  .22  .0081  .0081  .0081       0       0       0
AlT    .125   .125   .125  .27  .0081  .0081  .0081       0       0       0
CuM      .5     .5     .5 .135  .0061  .0061  .0061 -.00029 -.00029 -.00029
AlM      .5     .5     .5 .865  .0061  .0061  .0061 -.00029 -.00029 -.00029
O    .26183 .26183 .26183       .0118  .0118  .0118  -.0001  -.0001  -.0001
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CuAl2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl100h
Locality: synthetic
_database_code_amcsd 0019572
8.0793 8.0793 8.0793 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .71  .0094  .0094  .0094       0       0       0
AlT    .125   .125   .125  .29  .0094  .0094  .0094       0       0       0
CuM      .5     .5     .5 .145  .0069  .0069  .0069 -.00031 -.00031 -.00031
AlM      .5     .5     .5 .855  .0069  .0069  .0069 -.00031 -.00031 -.00031
O    .26167 .26167 .26167       .0131  .0131  .0131   .0001   .0001   .0001
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl0.5
Locality: synthetic
_database_code_amcsd 0019574
8.0851 8.0851 8.0851 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .06  .0048  .0048  .0048       0       0       0
MgT    .125   .125   .125  .70  .0048  .0048  .0048       0       0       0
AlT    .125   .125   .125  .24  .0048  .0048  .0048       0       0       0
CoM      .5     .5     .5 .005  .0045  .0045  .0045 -.00013 -.00013 -.00013
MgM      .5     .5     .5 .115  .0045  .0045  .0045 -.00013 -.00013 -.00013
AlM      .5     .5     .5  .88  .0045  .0045  .0045 -.00013 -.00013 -.00013
O    .26209 .26209 .26209       .0078  .0078  .0078  .00021  .00021  .00021
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Spinel
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Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl1
Locality: synthetic
_database_code_amcsd 0019575
8.0848 8.0848 8.0848 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .07  .0046  .0046  .0046       0       0       0
MgT    .125   .125   .125  .69  .0046  .0046  .0046       0       0       0
AlT    .125   .125   .125  .23  .0046  .0046  .0046       0       0       0
CoM      .5     .5     .5 .005  .0043  .0043  .0043 -.00013 -.00013 -.00013
MgM      .5     .5     .5  .11  .0043  .0043  .0043 -.00013 -.00013 -.00013
AlM      .5     .5     .5 .885  .0043  .0043  .0043 -.00013 -.00013 -.00013
O    .26216 .26216 .26216       .0076  .0076  .0076  .00017  .00017  .00017
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl10
Locality: synthetic
_database_code_amcsd 0019576
8.0840 8.0840 8.0840 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .09  .0047  .0047  .0047       0       0       0
MgT    .125   .125   .125  .68  .0047  .0047  .0047       0       0       0
AlT    .125   .125   .125  .23  .0047  .0047  .0047       0       0       0
CoM      .5     .5     .5  .01  .0045  .0045  .0045 -.00011 -.00011 -.00011
MgM      .5     .5     .5 .105  .0045  .0045  .0045 -.00011 -.00011 -.00011
AlM      .5     .5     .5 .885  .0045  .0045  .0045 -.00011 -.00011 -.00011
O    .26216 .26216 .26216       .0076  .0076  .0076  .00017  .00017  .00017
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl14
Locality: synthetic
_database_code_amcsd 0019577
8.0875 8.0875 8.0875 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125 .23  .0049  .0049  .0049       0       0       0
MgT    .125   .125   .125 .55  .0049  .0049  .0049       0       0       0
AlT    .125   .125   .125 .22  .0049  .0049  .0049       0       0       0
CoM      .5     .5     .5 .01  .0043  .0043  .0043 -.00016 -.00016 -.00016
MgM      .5     .5     .5 .10  .0043  .0043  .0043 -.00016 -.00016 -.00016
AlM      .5     .5     .5 .89  .0043  .0043  .0043 -.00016 -.00016 -.00016
O    .26242 .26242 .26242      .0076  .0076  .0076  .00015  .00015  .00015
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl20
Locality: synthetic
_database_code_amcsd 0019578
8.0902 8.0902 8.0902 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .31  .0050  .0050  .0050       0       0       0
MgT    .125   .125   .125  .48  .0050  .0050  .0050       0       0       0
AlT    .125   .125   .125  .21  .0050  .0050  .0050       0       0       0
CoM      .5     .5     .5 .015  .0043  .0043  .0043 -.00018 -.00018 -.00018
MgM      .5     .5     .5  .09  .0043  .0043  .0043 -.00018 -.00018 -.00018
AlM      .5     .5     .5 .895  .0043  .0043  .0043 -.00018 -.00018 -.00018
O    .26249 .26249 .26249       .0076  .0076  .0076   .0002   .0002   .0002
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl34
Locality: synthetic
_database_code_amcsd 0019579
8.0914 8.0914 8.0914 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .44  .0052  .0052  .0052       0       0       0
MgT    .125   .125   .125  .37  .0052  .0052  .0052       0       0       0
AlT    .125   .125   .125  .19  .0052  .0052  .0052       0       0       0
CoM      .5     .5     .5  .02  .0044  .0044  .0044 -.00021 -.00021 -.00021
MgM      .5     .5     .5 .075  .0044  .0044  .0044 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .905  .0044  .0044  .0044 -.00021 -.00021 -.00021
O    .26281 .26281 .26281       .0078  .0078  .0078   .0002   .0002   .0002
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(Co.59Mg.41)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl45
Locality: synthetic
_database_code_amcsd 0019580
8.0943 8.0943 8.0943 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .54  .0048  .0048  .0048       0       0       0
MgT    .125   .125   .125  .30  .0048  .0048  .0048       0       0       0
AlT    .125   .125   .125  .17  .0048  .0048  .0048       0       0       0
CoM      .5     .5     .5 .025  .0039  .0039  .0039 -.00020 -.00020 -.00020
MgM      .5     .5     .5 .055  .0039  .0039  .0039 -.00020 -.00020 -.00020
AlM      .5     .5     .5 .915  .0039  .0039  .0039 -.00020 -.00020 -.00020
O    .26308 .26308 .26308       .0071  .0071  .0071   .0001   .0001   .0001
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(Co.63Mg.37)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl50
Locality: synthetic
_database_code_amcsd 0019581
8.0957 8.0957 8.0957 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .52  .0056  .0056  .0056       0       0       0
MgT    .125   .125   .125  .27  .0056  .0056  .0056       0       0       0
AlT    .125   .125   .125  .21  .0056  .0056  .0056       0       0       0
CoM      .5     .5     .5 .055  .0045  .0045  .0045 -.00021 -.00021 -.00021
MgM      .5     .5     .5  .05  .0045  .0045  .0045 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .895  .0045  .0045  .0045 -.00021 -.00021 -.00021
O    .26251 .26251 .26251       .0088  .0088  .0088   .0002   .0002   .0002
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(Co.76Mg.25)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl67
Locality: synthetic
_database_code_amcsd 0019582
8.1010 8.1010 8.1010 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .67 .00543 .00543 .00543       0       0       0
MgT    .125   .125   .125  .17 .00543 .00543 .00543       0       0       0
AlT    .125   .125   .125  .16 .00543 .00543 .00543       0       0       0
CoM      .5     .5     .5 .045  .0045  .0045  .0045 -.00027 -.00027 -.00027
MgM      .5     .5     .5  .04  .0045  .0045  .0045 -.00027 -.00027 -.00027
AlM      .5     .5     .5  .92  .0045  .0045  .0045 -.00027 -.00027 -.00027
O    .26321 .26321 .26321       .0078  .0078  .0078 -.00003 -.00003 -.00003
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CoAl2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl100
Locality: synthetic
_database_code_amcsd 0019583
8.1047 8.1047 8.1047 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .87 .00524 .00524 .00524       0       0       0
AlT    .125   .125   .125  .13 .00524 .00524 .00524       0       0       0
CoM      .5     .5     .5 .065  .0040  .0040  .0040 -.00028 -.00028 -.00028
AlM      .5     .5     .5 .935  .0040  .0040  .0040 -.00028 -.00028 -.00028
O    .26355 .26355 .26355       .0074  .0074  .0074  -.0002  -.0002  -.0002
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Oxy-chromium-dravite
 
Bosi F, Reznitskii L, Skogby H
 
American Mineralogist 97 (2012) 2024-2030
Oxy-chromium-dravite, NaCr3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O,
a new mineral species of the tourmaline supergroup
Locality: Pereval marble quarry, Sludyanka, Lake Baikal, Russia
_database_code_amcsd 0019734
16.1121 16.1121 7.3701 90 90 120 R3m
atom       x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX        0       0  .2270       .0240  .0255  .0255  .0212  .0127       0       0
CrY  .123083 .061541 .63874 .650 .00487 .00427 .00430 .00604 .00213 -.00037 -.00019
VY   .123083 .061541 .63874 .290 .00487 .00427 .00430 .00604 .00213 -.00037 -.00019
MgY  .123083 .061541 .63874 .047 .00487 .00427 .00430 .00604 .00213 -.00037 -.00019
TiY  .123083 .061541 .63874 .013 .00487 .00427 .00430 .00604 .00213 -.00037 -.00019
CrZ  .297600 .261475 .60855 .562 .00455 .00414 .00464 .00480 .00215 -.00014  .00033
MgZ  .297600 .261475 .60855 .322 .00455 .00414 .00464 .00480 .00215 -.00014  .00033
AlZ  .297600 .261475 .60855 .116 .00455 .00414 .00464 .00480 .00215 -.00014  .00033
B     .10930  .21861  .4548       .0063  .0054  .0056  .0080  .0028   .0004   .0008
Si   .189436 .187762      0 .983 .00489 .00451 .00431 .00567 .00208 -.00024 -.00035
Al   .189436 .187762      0 .017 .00489 .00451 .00431 .00567 .00208 -.00024 -.00035
O1         0       0  .7649  .54  .0059  .0048  .0048  .0080  .0024       0       0
F1         0       0  .7649  .46  .0059  .0048  .0048  .0080  .0024       0       0
O2    .06015  .12030 .49116      .00532  .0044  .0041  .0074  .0021  .00066   .0013
O3    .25501  .12751 .50900      .00814  .0096  .0089  .0062  .0048   .0013  .00064
H3     .2507   .1253   .376  .89   .012
O4    .09250  .18500 .07148       .0091  .0068  .0150  .0083  .0075  -.0002  -.0004
O5    .18209  .09105 .09007      .00848  .0138  .0060  .0081  .0069   .0007  .00035
O6    .19072  .18146 .78133      .00620  .0075  .0060  .0046  .0030  -.0001  -.0005
O7    .28246  .28199 .07220      .00794  .0067  .0059  .0084  .0011  -.0016  -.0015
O8    .20649  .26678 .43700      .00893  .0051  .0085  .0132  .0034   .0007   .0035
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Skogby H, Lussier A J, Abdu Y, Hawthorne F C
 
American Mineralogist 98 (2013) 297-303
Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species
of the tourmaline supergroup
Note: standard SREF
Locality: Urubu mine, Minas Gerais, Brazil
_database_code_amcsd 0019775
15.9083 15.9083 7.1229 90 90 120 R3m
atom       x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX        0       0  .2361  .83  .0280  .0310  .0310  .0219  .0155       0       0
CaX        0       0  .2361  .02  .0280  .0310  .0310  .0219  .0155       0       0
LiY   .12422  .06211 .62764 .247  .0104  .0102  .0089  .0125 .00509  -.0011 -.00057
Mn2+Y .12422  .06211 .62764  .03  .0104  .0102  .0089  .0125 .00509  -.0011 -.00057
Fe2+Y .12422  .06211 .62764 .303  .0104  .0102  .0089  .0125 .00509  -.0011 -.00057
AlY   .12422  .06211 .62764  .40  .0104  .0102  .0089  .0125 .00509  -.0011 -.00057
ZnY   .12422  .06211 .62764  .02  .0104  .0102  .0089  .0125 .00509  -.0011 -.00057
AlZ   .29770  .26081 .61147      .00787  .0079  .0093  .0070  .0047  .00048  .00068
Si    .19200  .18999      0      .00660  .0066  .0062  .0069 .00314  .00002 -.00023
B     .10966   .2193  .4553       .0087  .0093  .0088  .0079  .0044   .0004   .0008
F1         0       0  .7849  .70  .0596   .084   .084  .0114  .0419       0       0
OH1        0       0  .7849  .19  .0596   .084   .084  .0114  .0419       0       0
O1         0       0  .7849  .11  .0596   .084   .084  .0114  .0419       0       0
O2    .06092  .93908  .4845       .0183  .0275  .0275  .0136  .0241   .0001  -.0001
O3    .26872  .13436  .5096       .0111  .0207  .0103  .0058  .0104  -.0002  -.0001
H3      .263   .1316  .3724        .015
O4    .09316  .18632  .0709       .0099  .0086  .0123  .0100  .0062  -.0001  -.0003
O5    .18676  .09338  .0938       .0103  .0142  .0083  .0103  .0071   .0008   .0004
O6    .19723  .18700 .77565       .0089  .0084  .0098  .0063  .0030   .0003   .0002
O7    .28570  .28587 .08034       .0079  .0075  .0068  .0076  .0023   .0001  -.0012
O8    .21002  .27051  .4413       .0095  .0077  .0115  .0108  .0058   .0009   .0027
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Skogby H, Lussier A J, Abdu Y, Hawthorne F C
 
American Mineralogist 98 (2013) 297-303
Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species
of the tourmaline supergroup
Note: split-site SREF
Locality: Urubu mine, Minas Gerais, Brazil
_database_code_amcsd 0019776
15.9083 15.9083 7.1229 90 90 120 R3m
atom       x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3)  U(2,3)
NaX        0      0  .2364  .83  .0261  .0286  .0286  .0212  .0143      0       0
CaX        0      0  .2364  .02  .0261  .0286  .0286  .0212  .0143      0       0
LiY   .12424 .06212 .62767 .247  .0104  .0100  .0088  .0129 .00502 -.0012 -.00058
Mn2+Y .12424 .06212 .62767  .03  .0104  .0100  .0088  .0129 .00502 -.0012 -.00058
Fe2+Y .12424 .06212 .62767 .303  .0104  .0100  .0088  .0129 .00502 -.0012 -.00058
AlY   .12424 .06212 .62767  .40  .0104  .0100  .0088  .0129 .00502 -.0012 -.00058
ZnY   .12424 .06212 .62767  .02  .0104  .0100  .0088  .0129 .00502 -.0012 -.00058
AlZ   .29768 .26081 .61157      .00780  .0079  .0093  .0067 .00472 .00047  .00076
Si    .19200 .18999      0      .00646  .0063 .00612 .00689 .00302 .00008 -.00027
B     .10948  .2190  .4553       .0092  .0098  .0108  .0073  .0054  .0000   .0000
F1     .0238 .01188  .7854 .233  .0142
OH1    .0238 .01188  .7854 .063  .0142
O1     .0238 .01188  .7854 .037  .0142
O2     .0518  .9299  .4846   .5  .0103
O3    .26888 .13444  .5097       .0110  .0206  .0104  .0053  .0103  .0000   .0000
H3      .262  .1308  .3728        .015
O4    .09313 .18626  .0709       .0100  .0086  .0131  .0099  .0065 -.0003  -.0006
O5    .18668 .09334  .0938       .0105  .0147  .0088  .0100  .0074  .0004   .0002
O6    .19722 .18699 .77565       .0089  .0084  .0104  .0061  .0034  .0001   .0000
O7    .28568 .28588 .08039       .0079  .0073  .0072  .0074  .0023  .0004  -.0010
O8    .20996 .27053 .44143       .0095  .0075  .0117  .0105  .0056  .0009   .0028
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Skogby H, Lussier A J, Abdu Y, Hawthorne F C
 
American Mineralogist 98 (2013) 297-303
Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species
of the tourmaline supergroup
Note: standard SREF
Locality: Cruzeiro mine, Minas Gerais, Brazil
_database_code_amcsd 0019777
15.8933 15.8933 7.1222 90 90 120 R3m
atom        x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX         0       0  .2362  .78  .0215  .0247  .0247  .0150  .0124       0       0
CaX         0       0  .2362  .60  .0215  .0247  .0247  .0150  .0124       0       0
KX          0       0  .2362  .01  .0215  .0247  .0247  .0150  .0124       0       0
LiY    .12374 .061868 .62863  .34 .00950 .00938 .00812 .01143 .00469 -.00107 -.00053
Mn2+Y  .12374 .061868 .62863 .093 .00950 .00938 .00812 .01143 .00469 -.00107 -.00053
Fe2+Y  .12374 .061868 .62863 .153 .00950 .00938 .00812 .01143 .00469 -.00107 -.00053
AlY    .12374 .061868 .62863 .383 .00950 .00938 .00812 .01143 .00469 -.00107 -.00053
ZnY    .12374 .061868 .62863  .01 .00950 .00938 .00812 .01143 .00469 -.00107 -.00053
AlZ    .29746  .26065 .61125      .00613 .00620 .00732 .00530 .00369  .00008  .00059
B      .10946  .21891 .45531      .00651  .0069  .0058  .0064  .0029  .00036   .0007
Si    .191971 .189959      0      .00505 .00502 .00484 .00526 .00245  .00007 -.00017
F1          0       0  .7841  .76  .0579  .0812  .0812  .0113  .0406       0       0
OH1         0       0  .7841  .24  .0579  .0812  .0812  .0113  .0406       0       0
O2     .06070  .12139 .48468       .0168  .0264  .0044  .0122 .00222  .00043   .0009
O3     .26834  .13417 .50937      .01039  .0201  .0093  .0054  .0101  -.0003 -.00015
H3      .2553   .1277   .390        .016
O4     .09316  .18632 .07182      .00815  .0066  .0120  .0076 .00601 -.00037  -.0007
O5     .18650  .09325 .09399      .00817  .0129  .0062  .0077  .0064   .0009  .00045
O6     .19679  .18654 .77568      .00727  .0070  .0083  .0049  .0026  .00047 -.00008
O7     .28573  .28582 .08016      .00635  .0056  .0056  .0061 .00138  .00043 -.00107
O8     .20986  .27041 .44124      .00762  .0056  .0103  .0077  .0045  .00092  .00325
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Fluor-elbaite
 
Bosi F, Andreozzi G B, Skogby H, Lussier A J, Abdu Y, Hawthorne F C
 
American Mineralogist 98 (2013) 297-303
Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species
of the tourmaline supergroup
Note: split-site SREF
Locality: Cruzeiro mine, Minas Gerais, Brazil
_database_code_amcsd 0019778
15.8933 15.8933 7.1222 90 90 120 R3m
atom        x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX         0       0 .23648  .78  .0205  .0233  .0233  .0149  .0116       0       0
CaX         0       0 .23648  .06  .0205  .0233  .0233  .0149  .0116       0       0
KX          0       0 .23648  .01  .0205  .0233  .0233  .0149  .0116       0       0
LiY    .12377 .061886 .62862  .34 .00948 .00924 .00799 .01162 .00462 -.00114 -.00057
Mn2+Y  .12377 .061886 .62862 .093 .00948 .00924 .00799 .01162 .00462 -.00114 -.00057
Fe2+Y  .12377 .061886 .62862 .153 .00948 .00924 .00799 .01162 .00462 -.00114 -.00057
AlY    .12377 .061886 .62862 .383 .00948 .00924 .00799 .01162 .00462 -.00114 -.00057
ZnY    .12377 .061886 .62862  .01 .00948 .00924 .00799 .01162 .00462 -.00114 -.00057
AlZ   .297451 .260633 .61131      .00612 .00626 .00734 .00525 .00378  .00007  .00060
B      .10945  .21890 .45525      .00665  .0071  .0062  .0064 .00311  .00020   .0004
Si    .191977 .189963      0      .00495 .00483 .00480 .00522 .00240  .00011 -.00018
F1     .02288  .01144  .7847 .253  .0138
OH1    .02288  .01144  .7847  .08  .0138
O2     .06993  .12159 .48469   .5 .00845
O3     .26853  .13426 .50940      .01020  .0198  .0092  .0052 .00988  -.0003 -.00016
H3      .2496   .1248   .394        .015
O4     .09316  .18633 .07170      .00815 .00655  .0119  .0078 .00594 -.00054  -.0011
O5     .18644  .09322 .09399      .00820  .0133 .00624  .0075 .00663   .0006  .00030
O6     .19673  .18650 .77569      .00739 .00704  .0087 .00487 .00274  .00028 -.00028
O7     .28571  .28581 .08019      .00630 .00556 .00548 .00601 .00137  .00038 -.00112
O8     .20983  .27046 .44134      .00755 .00556  .0103 .00750 .00449  .00114  .00329
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Oxy-vanadium-dravite
 
Bosi F, Reznitskii L, Sklyarov E V
 
American Mineralogist 98 (2013) 501-505
Oxy-vanadium-dravite, NaV3(V4Mg2)(Si6O18)(BO3)3(OH)3O:
Crystal structure and redefinition of the "vanadium-dravite" tourmaline
Locality: Sludyanka complex, southern Baikal region, Russia
_database_code_amcsd 0019820
16.1908 16.1908 7.4143 90 90 120 R3m
atom       x       y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX        0       0 .22575 1.029  .0252  .0255  .0255  .0244  .0128      0      0
VY   .122910 .061455 .63907  .925 .00800  .0073  .0067  .0102  .0036 -.0010 -.0005
VZ   .298218 .261727 .61043  .569 .00670  .0059  .0065  .0075  .0030 .00002  .0005
MgZ  .298218 .261727 .61043  .431 .00670  .0059  .0065  .0075  .0030 .00002  .0005
B     .10951  .21901 .45484       .00887  .0074  .0086  .0111  .0043  .0007  .0015
SiT  .189382 .187781      0       .00701  .0064  .0059  .0088  .0030 -.0003 -.0004
O1         0       0 .76587        .0091  .0089  .0089  .0095  .0044      0      0
O2    .06071  .12141 .48914       .00886  .0081  .0066  .0113  .0033  .0009  .0017
O3    .25659  .12830 .50995       .01127  .0128  .0118  .0095  .0064  .0009  .0004
O4    .09213  .18426 .06973       .01145  .0089  .0164  .0115  .0082 -.0005 -.0011
O5    .18214  .09107 .08701       .01089  .0159  .0085  .0108  .0080  .0014  .0007
O6    .19183  .18285 .78271       .00902  .0100  .0083  .0085  .0044 -.0004 -.0007
O7    .28151  .28147 .07441       .00992  .0082  .0074  .0111  .0016 -.0012 -.0014
O8    .20666  .26751 .43882       .01122  .0056  .0098  .0176  .0033  .0010  .0038
H3     .2643   .1321   .386         .017
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Vesuvianite
Download hom/vesuvianite.pdf
Halenius U, Bosi F, Gatedal K
 
American Mineralogist 98 (2013) 566-573
Crystal structure and chemistry of skarn-associated bismuthian vesuvianite
Locality: Langban Mn-Fe deposit, central Sweden
_database_code_amcsd 0020160
15.7018 15.7018 11.8648 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX1     .75     .25    .25       .0169  .0269  .0150  .0088   .000   .000   .000
CaX2 -.18937  .04448 .37940       .0142  .0140  .0182  .0104  .0008 -.0016 -.0005
BiX3  .91052  .83432 .86868 .1240 .0204
CaX3 -.10225 -.18232 .89613 .8111 .0239
CaX4     .75     .75  .1416  .457 .0291  .0197  .0197   .048   .000   .000   .000
CeX4     .75     .75  .1416  .043 .0291  .0197  .0197   .048   .000   .000   .000
AlT1   .0566   .0566    .25 .1098  .012
MnY1     .75     .75  .0483  .344 .0267  .0142  .0142   .052   .000   .000   .000
MgY1     .75     .75  .0483  .156 .0267  .0142  .0142   .052   .000   .000   .000
AlY2       0       0      0 1.041 .0128  .0133  .0128  .0124  .0004  .0019  .0017
AlY3 -.11248  .12049 .12697  .847 .0125  .0142  .0139  .0092  .0007  .0011  .0003
FeY3 -.11248  .12049 .12697  .153 .0125  .0142  .0139  .0092  .0007  .0011  .0003
SiZ1     .75     .25      0  .936 .0100  .0120  .0120  .0059   .000   .000   .000
SiZ2 -.17996  .04190 .87164  .931 .0110  .0104  .0158  .0070  .0004 -.0010  .0023
SiZ3 -.08294 -.15023 .36360       .0139  .0195  .0137  .0086  .0025  .0003 -.0011
O1    -.2204   .1730  .0852       .0171  .0236  .0167  .0108 -.0012  .0011  .0006
O2    -.1180   .1602  .2801       .0190  .0226  .0201  .0142 -.0010 -.0041  .0020
O4    -.0618   .1057  .4692       .0156  .0198  .0175  .0096 -.0014 -.0028  .0003
O3    -.0470   .2236  .0757       .0164  .0222  .0166  .0103  .0028 -.0003 -.0011
O5    -.1717   .0135  .1782       .0206  .0185   .027  .0160  .0063  .0019 -.0040
O6     .8799  -.2742  .0583       .0271   .039   .025  .0170  .0080  .0045  .0041
O7     .0543   .1712  .3197       .0272   .025   .037   .020  .0086  .0010  .0064
O8    -.0604  -.0910  .0680       .0176  .0167  .0189  .0171  .0023  .0066  .0020
O9    -.1440  -.1440    .25       .0205  .0272  .0272   .007  -.004 -.0011  .0011
O10      .75     .75  .8658        .051   .034   .034   .085   .000   .000   .000
O11   -.0036   .0620  .1361       .0167  .0156  .0191  .0155 -.0016 -.0020 -.0036
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Oxy-dravite
 
Bosi F, Skogby H
 
American Mineralogist 98 (2013) 1442-1448
Oxy-dravite, Na(Al2Mg)(Al5Mg)(Si6O18)(BO3)3(OH)3O, a new mineral species
of the tourmaline supergroup
Locality: Osarara, Narok district, Kenya
_database_code_amcsd 0020259
15.9273 15.9273 7.20010 90 90 120 R3m
atom       x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX        0       0 .22939 .830  .0223  .0217  .0217  .0235  .0108    .000    .000
KX         0       0 .22939 .020  .0223  .0217  .0217  .0235  .0108    .000    .000
AlY   .12223 .061116 .63657 .447 .00881 .00895 .00675 .01145 .00448 -.00316 -.00158
MgY   .12223 .061116 .63657 .343 .00881 .00895 .00675 .01145 .00448 -.00316 -.00158
FeY   .12223 .061116 .63657 .203 .00881 .00895 .00675 .01145 .00448 -.00316 -.00158
TiY   .12223 .061116 .63657 .007 .00881 .00895 .00675 .01145 .00448 -.00316 -.00158
AlZ  .297683 .261493 .61014 .825 .00552 .00531 .00536 .00583 .00262 -.00008  .00039
MgZ  .297683 .261493 .61014 .172 .00552 .00531 .00536 .00583 .00262 -.00008  .00039
FeZ  .297683 .261493 .61014 .003 .00552 .00531 .00536 .00583 .00262 -.00008  .00039
B     .10989  .21978 .45430      .00626  .0054  .0060  .0076  .0030  .00027   .0005
Si   .191532 .189631      0      .00490 .00458 .00429 .00590 .00226 -.00054 -.00061
O1         0       0  .7698  .76  .0110  .0127  .0127  .0075 .00637    .000    .000
OH1        0       0  .7698  .24  .0110  .0127  .0127  .0075 .00637    .000    .000
O2    .06076  .12151 .48724      .00918  .0112  .0042  .0098 .00210  .00044   .0009
O3    .26112  .13056 .50994      .01206  .0221  .0124  .0049  .0110   .0008  .00040
H3     .2453   .1227   .396        .018
O4    .09356  .18712 .07152      .00936  .0070  .0140  .0094 .00699 -.00075  -.0015
O5    .18445  .09223 .09252      .00900  .0148  .0066  .0083 .00740   .0016  .00080
O6    .19447  .18433 .77729      .00751  .0090  .0089  .0054 .00505 -.00081 -.00140
O7    .28509  .28474 .07754      .00776  .0064  .0053  .0084 .00047 -.00179 -.00106
O8    .20920  .27005 .43936      .00909  .0039  .0088  .0140 .00275  .00051  .00227
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Chromo-alumino-povondraite
 
Bosi F, Skogby H, Halenius U, Reznitskii L
 
American Mineralogist 98 (2013) 1557-1564
Crystallographic and spectroscopic characterization of Fe-bearing
chromo-alumino-povondraite and its relations with oxy-chromium-dravite and oxy-dravite
Locality: Sludyanka crystalline complex, Lake Baikal, Russia
_database_code_amcsd 0020261
16.0032 16.0032 7.28230 90 90 120 R3m
atom      x       y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX       0       0 .22677   .76  .0176  .0176  .0176  .0176  .0088    .000    .000
CaX       0       0 .22677   .19  .0176  .0176  .0176  .0176  .0088    .000    .000
KX        0       0 .22677   .02  .0176  .0176  .0176  .0176  .0088    .000    .000
CrY  .12364 .061822 .63687  .647 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
MgY  .12364 .061822 .63687  .328 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
AlY  .12364 .061822 .63687  .023 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
TiY  .12364 .061822 .63687  .020 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
AlZ  .29802  .26200 .60991  .623 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
MgZ  .29802  .26200 .60991  .238 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
FeZ  .29802  .26200 .60991  .078 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
VZ   .29802  .26200 .60991  .032 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
CrZ  .29802  .26200 .60991  .027 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
Si   .19074  .18901      0       .00584 .00543 .00513 .00684 .00257 -.00059 -.00058
B    .11002  .22004  .4539        .0081  .0072  .0066  .0102  .0033   .0000   .0001
O1        0       0  .7666   .69  .0089  .0086  .0086  .0096  .0043    .000    .000
F1        0       0  .7666   .23  .0089  .0086  .0086  .0096  .0043    .000    .000
OH1       0       0  .7666   .08  .0089  .0086  .0086  .0096  .0043    .000    .000
O2   .06053  .12106 .48759        .0090  .0082  .0069  .0115  .0035  .00034   .0007
O3   .25870  .12935 .51092        .0117  .0165  .0135  .0060  .0082   .0009   .0004
H3    .2490   .1245   .400         .018
O4   .09266  .18532 .07159        .0112  .0088  .0172  .0103  .0086  -.0002  -.0005
O5   .18290  .09145 .09164        .0107  .0156  .0081  .0108  .0078   .0016   .0008
O6   .19286  .18338 .77946       .00875  .0113  .0081  .0072  .0051  -.0006  -.0011
O7   .28371  .28346 .07566       .01044  .0092  .0079  .0108  .0017  -.0029  -.0010
O8   .20825  .26879 .43905       .01187  .0061  .0098  .0194  .0038   .0011   .0026
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