American Mineralogist Crystal Structure Database

137 matching records for this search.

Sicherite
 
Graeser S, Berlepsch P, Makovicky E, Balic-Zunic T
Download am/vol86/AM86_1087.pdf
American Mineralogist 86 (2001) 1087-1093
Sicherite, TlAg2(As,Sb)3S6 - a new sulfosalt from Lengenbach (Binntal, Switzerland):
Description and structure determination
Locality: Lengenbach quarry, Binnatal, Switzerland
_database_code_amcsd 0002673
12.418 15.427 5.6895 90 90 90 Pmnb
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Tl1     .25 .23322 .87013     .03965 .03737  .0354  .0462      0      0 .00179
Ag1  .07814 .80769 .15465      .0586  .0418  .0397  .0944 -.0122 -.0176  .0171
As1     .25  .9641   .806 .57  .0257   .019   .033   .026      0      0  -.002
Sb1     .25  .9589   .796 .43   .031   .038  .0211   .036      0      0   .003
As2   .0950  .0551  .2949 .73  .0243  .0157  .0248   .032  .0042  .0000  .0023
Sb2   .0955  .0524  .3069 .27  .0292   .040   .031   .017   .002 -.0008 -.0035
S1      .25 .14175  .3705      .0272  .0218  .0299  .0299      0      0 -.0050
S2      .25 .89253  .1615      .0273  .0239  .0258  .0322      0      0  .0023
S3   .10710 .06197  .8866      .0273  .0214  .0313  .0290 -.0031 -.0013  .0022
S4   .97803 .16637  .3323      .0347  .0265  .0294  .0484  .0025  .0017 -.0006
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View JMOL 3-D Structure (permalink)
 
Mutnovskite
 
Zelenski M, Balic-Zunic T, Bindi L, Garavelli A, Makovicky E, Pinto D, Vurro F
Download am/vol91/AM91_21.pdf
American Mineralogist 91 (2006) 21-28
First occurrence of iodine in natural sulfosalts: the case of mutnovskite, Pb2AsS3(I,Cl,Br),
a new mineral from Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
Locality: Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
_database_code_amcsd 0003993
11.543 6.6764 9.359 90 90 90 Pnma
atom      x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  .37509   .25 .19184      .0409  .0342  .0539  .0347      0 -.0073      0
Pb2  .17188   .75 .21713      .0512  .0363  .0817  .0355      0 -.0052      0
As    .9213   .75  .0355  .98 .0268  .0199  .0358  .0246      0 -.0013      0
Bi    .9213   .75  .0355  .02 .0268  .0199  .0358  .0246      0 -.0013      0
S1    .2969 .9998  .4194 .993 .0310   .037   .026   .030   .002  -.001   .001
Se1   .2969 .9998  .4194 .007 .0310   .037   .026   .030   .002  -.001   .001
S2    .5985   .25  .2968 .993  .038   .024   .066   .022     .0  -.004      0
Se2   .5985   .25  .2968 .007  .038   .024   .066   .022     .0  -.004      0
IX    .9544   .75  .4017  .46 .0342  .0283   .046   .028      0 -.0017      0
ClX   .9544   .75  .4017  .45 .0342  .0283   .046   .028      0 -.0017      0
BrX   .9544   .75  .4017  .09 .0342  .0283   .046   .028      0 -.0017      0
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View JMOL 3-D Structure (permalink)
 
Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 0.0001 GPa
Locality: synthetic
_database_code_amcsd 0004407
8.370 12.967 14.262 90.58 115.55 90.44 I-1
atom      x     y     z occ Uiso
Ca0   .2691 .0001 .0669  .2 .015
Sr0   .2691 .0001 .0669  .8 .015
Caz   .2676 .0064 .5636  .2 .009
Srz   .2676 .0064 .5636  .8 .009
Si100 .0070 .1710 .1070     .008
Al10z .0023 .1759 .6156     .009
Al1m0 .0030 .8182 .1179     .009
Si1mz .0062 .8246 .6088     .011
Al200 .6920 .1197 .1675     .009
Si20z .6827 .1124 .6687     .012
Si2m0 .6839 .8847 .1745     .011
Al2mz .6933 .8792 .6722     .010
OA10  .0069 .1305 .9998     .015
OA1z  .9948 .1283 .4969     .015
OA20  .5885 .9997 .1420     .017
OA2z  .5875 .0002 .6414     .012
OB00  .8260 .1224 .1011     .014
OB0z  .8078 .1189 .6073     .015
OBm0  .8071 .8698 .1151     .019
OBmz  .8263 .8658 .6077     .015
OC00  .0162 .2951 .1241     .020
OC0z  .0188 .3081 .6372     .020
OCm0  .0137 .6886 .1248     .021
OCmz  .0094 .6979 .6119     .015
OD00  .1856 .1182 .1939     .016
OD0z  .1973 .1093 .7004     .020
ODm0  .1976 .8779 .2070     .012
ODmz  .1871 .8716 .6986     .018
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View JMOL 3-D Structure (permalink)
 
Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 3.2 GPa
Locality: synthetic
_database_code_amcsd 0004408
8.256 12.842 14.088 90.51 115.38 90.88 I-1
atom      x     y     z occ Uiso
Ca0   .2675 .0033 .0674  .2 .019
Sr0   .2675 .0033 .0674  .8 .019
Caz   .2662 .0059 .5645  .2 .013
Srz   .2662 .0059 .5645  .8 .013
Si100 .0023 .1691 .1061     .010
Al10z .9992 .1725 .6154     .009
Al1m0 .9985 .8182 .1176     .011
Si1mz .0016 .8193 .6084     .009
Al200 .6881 .1198 .1674     .010
Si20z .6790 .1105 .6678     .011
Si2m0 .6793 .8841 .1751     .010
Al2mz .6883 .8765 .6724     .010
OA10  .0031 .1260 .9972     .013
OA1z  .9964 .1336 .4981     .014
OA20  .5829 .9929 .1433     .019
OA2z  .5829 .9972 .6450     .018
OB00  .8209 .1125 .0991     .019
OB0z  .7996 .1188 .6028     .017
OBm0  .8018 .8642 .1127     .017
OBmz  .8210 .8674 .6068     .017
OC00  .0043 .2967 .1214     .012
OC0z  .0116 .3035 .6397     .017
OCm0  .0072 .6864 .1228     .019
OCmz  .9987 .6913 .6116     .018
OD00  .1860 .1209 .1925     .015
OD0z  .1966 .1167 .7001     .018
ODm0  .1977 .8768 .2084     .017
ODmz  .1877 .8713 .6994     .017
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View JMOL 3-D Structure (permalink)
 
Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 4.4 GPa
Locality: synthetic
_database_code_amcsd 0004409
8.209 12.780 14.009 90 115.27 90 I2/c
atom     x      y     z occ Uiso
Ca   .2672 -.0005 .0671  .2 .029
Sr   .2672 -.0005 .0671  .8 .029
Si10 .9993  .1743 .1071     .037
Al1z .9964  .1785 .6169     .033
Al20 .6870  .1198 .1703     .035
Si2z .6794  .1125 .6721     .036
OA1  .0019  .1267 .9978     .038
OA2  .5857  .9950 .1473     .046
OB0  .8185  .1205 .1025     .042
OBz  .7976  .1255 .6075     .044
OC0  .0012  .3004 .1177     .047
OCz  .0051  .3135 .6311     .056
OD0  .1864  .1248 .1975     .047
ODz  .1932  .1207 .7052     .048
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 6.2 GPa
Locality: synthetic
_database_code_amcsd 0004410
8.128 12.671 13.866 90 114.98 90 I2/c
atom     x     y     z occ Uiso
Ca   .2654 .0009 .0685  .2 .043
Sr   .2654 .0009 .0685  .8 .043
Si10 .9955 .1773 .1070     .044
Al1z .9933 .1755 .6176     .043
Al20 .6844 .1243 .1707     .041
Si2z .6748 .1131 .6720     .044
OA1  .0027 .1293 .9981     .034
OA2  .5812 .0033 .1482     .055
OB0  .8186 .1180 .1045     .060
OBz  .7940 .1171 .6048     .054
OC0  .9884 .3034 .1141     .054
OCz  .9955 .3115 .6267     .055
OD0  .1832 .1249 .1943     .054
ODz  .1915 .1171 .7020     .056
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Slawsonite
Download hom/slawsonite.pdf
Benna P, Nestola F, Ballaran T B, Balic-Zunic T, Lundegaard L F, Bruno E
Download am/vol92/AM92_1190.pdf
American Mineralogist 92 (2007) 1190-1199
The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
The I-1-I2/c and I2/c-P2_1/c phase transitions
Sample: P = 7.4 GPa
Locality: synthetic
_database_code_amcsd 0004411
8.116 12.410 13.728 90 114.19 90 P2_1/c
atom      x     y     z occ Uiso
Ca0   .5393 .2571 .3142  .2 .015
Sr0   .5393 .2571 .3142  .8 .015
Cai   .0120 .7417 .8229  .2 .015
Sri   .0120 .7417 .8229  .8 .015
Si100 .2475 .4267 .3635     .012
Si10i .7281 .9395 .8447     .012
Al1z0 .2520 .4135 .8732     .014
Al1zi .7399 .9518 .3602     .010
Al200 .9410 .3890 .4291     .011
Al20i .4274 .8679 .9164     .011
Si2z0 .9393 .3521 .9351     .012
Si2zi .4207 .8726 .4235     .012
OA10  .2652 .3856 .2532     .013
OA1i  .7568 .8757 .7506     .019
OA20  .8621 .2711 .4515     .025
OA2i  .3275 .7406 .8725     .023
OB00  .0638 .3729 .3516     .019
OB0i  .5478 .8832 .8410     .027
OBz0  .0571 .3506 .8671     .023
OBzi  .5575 .8982 .3700     .027
OC00  .2373 .5578 .3785     .021
OC0i  .7217 .0710 .8394     .029
OCz0  .2521 .5498 .8946     .025
OCzi  .7545 .0951 .3674     .018
OD00  .4333 .3764 .4524     .025
OD0i  .9077 .9128 .9466     .039
ODz0  .4647 .3613 .9510     .018
ODzi  .9423 .8911 .4473     .018
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 0.0001 GPa
_database_code_amcsd 0004454
11.4586 11.4586 11.4586 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0112
Al       0     0     0 .0056
Si    .375     0   .25 .0057
O    .0338 .0506 .6528
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 1.80 GPa
_database_code_amcsd 0004455
11.4264 11.4264 11.4264 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0060
Al       0     0     0 .0062
Si    .375     0   .25 .0093
O    .0339 .0509 .6529
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Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 2.78 GPa
_database_code_amcsd 0004456
11.4063 11.4063 11.4063 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0086
Al       0     0     0 .0052
Si    .375     0   .25 .0064
O    .0337 .0519 .6525
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 2.99 GPa
_database_code_amcsd 0004457
11.3956 11.3956 11.3956 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0091
Al       0     0     0 .0040
Si    .375     0   .25 .0068
O    .0333 .0514 .6525
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 4.77 GPa
_database_code_amcsd 0004458
11.3692 11.3692 11.3692 90 90 90 Ia-3d
atom     x      y     z  Uiso
Co    .125      0   .25 .0089
Al       0      0     0 .0041
Si    .375      0   .25 .0074
O    .0335 .05272 .6523
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 4.84 GPa
_database_code_amcsd 0004459
11.3660 11.3660 11.3660 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0097
Al       0     0     0 .0059
Si    .375     0   .25 .0067
O    .0336 .0516 .6528
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 6.55 GPa
_database_code_amcsd 0004460
11.3351 11.3351 11.3351 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0092
Al       0     0     0 .0051
Si    .375     0   .25 .0064
O    .0334 .0526 .6527
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 7.01 GPa
_database_code_amcsd 0004461
11.3262 11.3262 11.3262 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0083
Al       0     0     0 .0049
Si    .375     0   .25 .0062
O    .0333 .0526 .6524
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View JMOL 3-D Structure (permalink)
 
Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 7.25 GPa
_database_code_amcsd 0004462
11.3255 11.3255 11.3255 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0078
Al       0     0     0 .0040
Si    .375     0   .25 .0054
O    .0330 .0527 .6522
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Co3Al2Si3O12
 
Taran M N, Nestola F, Ohashi H, Koch-Muller M, Balic-Zunic T,
Olsen L A
Download am/vol92/AM92_1616.pdf
American Mineralogist 92 (2007) 1616-1623
High-pressure optical spectroscopy and X-ray diffraction studies
on synthetic cobalt aluminum silicate garnet
Locality: Synthetic
Sample: P = 7.40 GPa
_database_code_amcsd 0004463
11.3200 11.3200 11.3200 90 90 90 Ia-3d
atom     x     y     z  Uiso
Co    .125     0   .25 .0089
Al       0     0     0 .0042
Si    .375     0   .25 .0074
O    .0330 .0529 .6528
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in air, ordered
_database_code_amcsd 0004464
8.0888 8.0888 8.0888 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125  .85 .0047
AlA    .125   .125   .125  .15 .0047
AlB      .5     .5     .5 .925 .0037
MgB      .5     .5     .5 .075 .0037
O    .26332 .26332 .26332      .0049
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in DAC, ordered
_database_code_amcsd 0004465
8.0961 8.0961 8.0961 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0053
AlA   .125  .125  .125  .15 .0053
AlB     .5    .5    .5 .925 .0036
MgB     .5    .5    .5 .075 .0036
O    .2630 .2630 .2630      .0051
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.44 GPa, ordered
_database_code_amcsd 0004466
8.0864 8.0864 8.0864 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0070
AlA   .125  .125  .125  .15 .0070
AlB     .5    .5    .5 .925 .0068
MgB     .5    .5    .5 .075 .0068
O    .2637 .2637 .2637      .0100
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 2.92 GPa, ordered
_database_code_amcsd 0004467
8.0494 8.0494 8.0494 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0067
AlA   .125  .125  .125  .15 .0067
AlB     .5    .5    .5 .925 .0060
MgB     .5    .5    .5 .075 .0060
O    .2634 .2634 .2634      .0074
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 7.34 GPa, ordered
_database_code_amcsd 0004468
7.9996 7.9996 7.9996 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0081
AlA   .125  .125  .125  .15 .0081
AlB     .5    .5    .5 .925 .0068
MgB     .5    .5    .5 .075 .0068
O    .2629 .2629 .2629      .0087
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 8.03 GPa, ordered
_database_code_amcsd 0004469
7.9921 7.9921 7.9921 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .85 .0097
AlA   .125  .125  .125  .15 .0097
AlB     .5    .5    .5 .925 .0094
MgB     .5    .5    .5 .075 .0094
O    .2633 .2633 .2633      .0100
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in air, disordered
_database_code_amcsd 0004470
8.0849 8.0849 8.0849 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125  .73 .0038
AlA    .125   .125   .125  .27 .0038
AlB      .5     .5     .5 .865 .0041
MgB      .5     .5     .5 .135 .0041
O    .26166 .26166 .26166      .0078
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.0001 GPa, in DAC, disordered
_database_code_amcsd 0004471
8.0899 8.0899 8.0899 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0050
AlA   .125  .125  .125  .27 .0050
AlB     .5    .5    .5 .865 .0051
MgB     .5    .5    .5 .135 .0051
O    .2614 .2614 .2614      .0094
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 0.440 GPa, disordered
_database_code_amcsd 0004472
8.0801 8.0801 8.0801 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0062
AlA   .125  .125  .125  .27 .0062
AlB     .5    .5    .5 .865 .0060
MgB     .5    .5    .5 .135 .0060
O    .2615 .2615 .2615      .0110
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 2.924 GPa, disordered
_database_code_amcsd 0004473
8.0451 8.0451 8.0451 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0056
AlA   .125  .125  .125  .27 .0056
AlB     .5    .5    .5 .865 .0063
MgB     .5    .5    .5 .135 .0063
O    .2614 .2614 .2614      .0094
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 7.342 GPa, disordered
_database_code_amcsd 0004474
7.9928 7.9928 7.9928 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0038
AlA   .125  .125  .125  .27 .0038
AlB     .5    .5    .5 .865 .0043
MgB     .5    .5    .5 .135 .0043
O    .2612 .2612 .2612      .0081
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Spinel
Download hom/spinel.pdf
Nestola F, Boffa Ballaran T, Balic-Zunic T, Princivalle F, Secco L, Dal Negro A
Download am/vol92/AM92_1838.pdf
American Mineralogist 92 (2007) 1838-1843
Comparative compressibility and structural behavior of spinel MgAl2O4 at high
pressures: the independency on the degree of cation order
Locality: Sri Lanka
Sample: P = 8.027 GPa, disordered
_database_code_amcsd 0004475
7.9874 7.9874 7.9874 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgA   .125  .125  .125  .73 .0041
AlA   .125  .125  .125  .27 .0041
AlB     .5    .5    .5 .865 .0051
MgB     .5    .5    .5 .135 .0051
O    .2613 .2613 .2613      .0094
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0 GPa, in air
_database_code_amcsd 0004556
18.2889 8.8662 5.2175 90 90 90 Pbca
atom        x      y      z  occ  Uiso
Fe2+M2 .37965 .48140 .36168 .818 .0084
MgM2   .37965 .48140 .36168 .156 .0084
CaM2   .37965 .48140 .36168 .010 .0084
MnM2   .37965 .48140 .36168 .016 .0084
Fe2+M1 .37580 .65423  .8690 .081 .0074
MgM1   .37580 .65423  .8690 .767 .0074
AlM1   .37580 .65423  .8690 .084 .0074
Fe3+M1 .37580 .65423  .8690 .068 .0074
SiTA   .27129 .34091  .0482      .0056
SiTB   .47336 .33616  .8012 .848 .0060
AlTB   .47336 .33616  .8012 .152 .0060
O1A    .18322  .3375  .0412      .0081
O2A    .31104  .5017  .0506      .0092
O3A    .30213  .2314 -.1800      .0090
O1B    .56311  .3355  .8031      .0082
O2B    .43341  .4855  .6953      .0096
O3B    .44655  .3027  .1038      .0101
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0 GPa, in air, same # of reflections as DAC crystal
_database_code_amcsd 0004557
18.2889 8.8662 5.2175 90 90 90 Pbca
atom        x      y      z  occ   Uiso
Fe2+M2 .37962 .48150  .3618 .818  .0086
MgM2   .37962 .48150  .3618 .156  .0086
CaM2   .37962 .48150  .3618 .010  .0086
MnM2   .37962 .48150  .3618 .016  .0086
Fe2+M1 .37582 .65443 .86913 .081  .0066
MgM1   .37582 .65443 .86913 .767  .0066
AlM1   .37582 .65443 .86913 .084  .0066
Fe3+M1 .37582 .65443 .86913 .068  .0066
SiTA   .27142  .3411  .0480      .00564
SiTB   .47330  .3366  .8012 .848  .0059
AlTB   .47330  .3366  .8012 .152  .0059
O1A     .1832  .3382  .0405       .0079
O2A     .3111  .5014  .0514       .0097
O3A     .3021  .2317 -.1798       .0090
O1B     .5631  .3350  .8033       .0087
O2B     .4335  .4851  .6953       .0088
O3B     .4466  .3026  .1044       .0114
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 0.163 GPa
_database_code_amcsd 0004558
18.2804 8.8601 5.2161 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37962 .4811 .3614 .818 .0110
MgM2   .37962 .4811 .3614 .156 .0110
CaM2   .37962 .4811 .3614 .010 .0110
MnM2   .37962 .4811 .3614 .016 .0110
Fe2+M1 .37577 .6542 .8687 .081 .0110
MgM1   .37577 .6542 .8687 .767 .0110
AlM1   .37577 .6542 .8687 .084 .0110
Fe3+M1 .37577 .6542 .8687 .068 .0110
SiTA   .27140 .3406 .0479      .0058
SiTB   .47332 .3361 .8030 .848 .0068
AlTB   .47332 .3361 .8030 .152 .0068
O1A     .1830 .3370 .0401      .0086
O2A     .3112 .5012 .0502      .0096
O3A     .3021 .2326 -.181      .0086
O1B     .5626 .3351 .8044      .0096
O2B     .4335 .4857 .6913      .0108
O3B     .4464 .3030 .1008      .0094
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 1.715 GPa
_database_code_amcsd 0004559
18.2192 8.8111 5.1965 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37964 .4803 .3588 .818 .0109
MgM2   .37964 .4803 .3588 .156 .0109
CaM2   .37964 .4803 .3588 .010 .0109
MnM2   .37964 .4803 .3588 .016 .0109
Fe2+M1 .37578 .6552 .8664 .081 .0103
MgM1   .37578 .6552 .8664 .767 .0103
AlM1   .37578 .6552 .8664 .084 .0103
Fe3+M1 .37578 .6552 .8664 .068 .0103
SiTA   .27127 .3410 .0448      .0064
SiTB   .47318 .3365 .8037 .848 .0066
AlTB   .47318 .3365 .8037 .152 .0066
O1A     .1832 .3370 .0370       .009
O2A     .3107 .5028 .0452       .010
O3A     .3026 .2325 -.185       .009
O1B     .5624 .3352 .8072       .008
O2B     .4337 .4868 .6926       .012
O3B     .4460 .3043 .1032       .010
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 3.947 GPa
_database_code_amcsd 0004560
18.1427 8.7460 5.1716 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37963 .4792 .3568 .818 .0100
MgM2   .37963 .4792 .3568 .156 .0100
CaM2   .37963 .4792 .3568 .010 .0100
MnM2   .37963 .4792 .3568 .016 .0100
Fe2+M1 .37582 .6559 .8644 .081 .0099
MgM1   .37582 .6559 .8644 .767 .0099
AlM1   .37582 .6559 .8644 .084 .0099
Fe3+M1 .37582 .6559 .8644 .068 .0099
SiTA   .27112 .3418 .0403      .0061
SiTB   .47292 .3367 .8048 .848 .0064
AlTB   .47292 .3367 .8048 .152 .0064
O1A     .1825 .3373 .0338       .009
O2A     .3099 .5053 .0423       .011
O3A     .3027 .2330 -.188       .008
O1B     .5625 .3351 .8069       .008
O2B     .4340 .4879 .6916       .011
O3B     .4453 .3058 .1077       .009
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 8.033 GPa
_database_code_amcsd 0004561
18.0221 8.6456 5.1327 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37954 .4777 .3544 .818 .0089
MgM2   .37954 .4777 .3544 .156 .0089
CaM2   .37954 .4777 .3544 .010 .0089
MnM2   .37954 .4777 .3544 .016 .0089
Fe2+M1 .37601 .6572 .8612 .081 .0094
MgM1   .37601 .6572 .8612 .767 .0094
AlM1   .37601 .6572 .8612 .084 .0094
Fe3+M1 .37601 .6572 .8612 .068 .0094
SiTA   .27097 .3430 .0350      .0056
SiTB   .47284 .3374 .8057 .848 .0063
AlTB   .47284 .3374 .8057 .152 .0063
O1A     .1821 .3376 .0286       .008
O2A     .3090 .5085 .0390       .010
O3A     .3037 .2328 -.195       .008
O1B     .5625 .3355 .8118       .009
O2B     .4344 .4897 .6886       .011
O3B     .4447 .3066 .1090       .009
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Orthopyroxene
 
Nestola F, Ballaran T B, Balic-Zunic T, Secco L, Dal Negro A
Download am/vol93/AM93_644.pdf
American Mineralogist 93 (2008) 644-652
The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
Sample: P = 9.562 GPa
_database_code_amcsd 0004562
17.9770 8.6100 5.1227 90 90 90 Pbca
atom        x     y     z  occ  Uiso
Fe2+M2 .37946 .4772 .3536 .818 .0085
MgM2   .37946 .4772 .3536 .156 .0085
CaM2   .37946 .4772 .3536 .010 .0085
MnM2   .37946 .4772 .3536 .016 .0085
Fe2+M1  .3762 .6579 .8598 .081 .0095
MgM1    .3762 .6579 .8598 .767 .0095
AlM1    .3762 .6579 .8598 .084 .0095
Fe3+M1  .3762 .6579 .8598 .068 .0095
SiTA    .2709 .3431 .0337      .0058
SiTB    .4728 .3375 .8059 .848 .0064
AlTB    .4728 .3375 .8059 .152 .0064
O1A     .1819 .3376 .0312       .006
O2A     .3088 .5093 .0368       .010
O3A     .3037 .2336 -.197       .009
O1B     .5627 .3352 .8118       .008
O2B     .4347 .4898 .6876       .011
O3B     .4447 .3072 .1107       .008
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Vurroite
 
Pinto D, Bonaccorsi E, Balic-Zunic T, Makovicky E
Download am/vol93/AM93_713.pdf
American Mineralogist 93 (2008) 713-727
The crystal structure of vurroite, Pb20Sn2(Bi,As)22S54Cl6: OD-character,
polytypism, twinning, and modular description
Locality: Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0004570
8.371 45.502 27.273 90 98.83 90 C2/c
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
PbM1  .3838 .12038 .50934       .0486   .045   .059  .0410   .006   .003 -.0032
PbM2  .8798 .11928 .50973       .0507   .049   .060  .0428   .013   .004 -.0049
PbM3  .3037 .07225 .36465       .0577   .045   .049   .077 -.0009   .006 -.0146
PbM4  .8105 .07164 .36639       .0552   .045   .049   .069  -.002   .003  -.013
PbM5  .3094 .16778 .36618       .0567   .050   .050   .072  -.001   .013  .0202
PbM6  .8079 .16868 .36905       .0581   .046   .050   .078  -.003   .008  .0238
PbM7  .7387 .99299 .74970   .80 .0607   .040   .097  .0457  -.014   .008  -.003
BiM7  .7387 .99299 .74970   .20 .0607   .040   .097  .0457  -.014   .008  -.003
PbM8  .7385 .22831 .25004   .60 .0437   .038  .0541  .0396 -.0054   .007 -.0007
BiM8  .7385 .22831 .25004   .40 .0437   .038  .0541  .0396 -.0054   .007 -.0007
PbM9  .9617 .09124 .66089       .0583   .049   .065   .060  -.006   .006  .0076
PbM10 .4553 .09208  .6680       .0845   .077   .076  .1140  -.002   .041  -.010
PbM11 .2326  .1776  .7445    .2 .0241
BiM11 .2396  .1635  .7444    .3 .0241
AsM11  .244  .1524  .7521    .5 .0241
SnM12 .0295 .12079  .2499   .36  .042
BiM12 .0295 .12079  .2499   .14  .042
SnM13 .5409 .12114  .2501   .36  .040
BiM13 .5409 .12114  .2501   .14  .040
BiM14 .5606 .25453 .37186       .0387   .036  .0406  .0411  -.006   .009 -.0070
AsM15 .4301 .25011  .6298        .037   .031   .028   .054   .007   .010  -.001
BiM16 .1190 .21064 .49487       .0594   .049   .088  .0438  -.005   .013 -.0017
AsM17 .6252 .20655  .4864       .0299   .031   .017   .047   .006   .023   .006
AsM18  .195  .1689  .6129   .81  .025
BiM18  .194  .1696  .6289   .19  .025
BiM19 .6726 .16939 .61481       .0632   .057   .079   .054  -.010   .006 -.0108
AsM20  .131  .0434  .5049   .62  .045
BiM20  .128  .0411  .4997   .38  .045
BiM21 .6265 .04028 .49896       .0437   .048  .0405  .0435  -.002   .010 -.0005
AsM22  .930  .0088  .6278   .78  .028
BiM22  .947   .009  .6114   .22  .028
BiM23 .4306 .00887 .62198       .0536   .052   .060  .0454   .003  -.003  .0066
S1     .172  .1181  .5939 .9643  .029
ClS1   .172  .1181  .5939 .0357  .029
S2     .664  .1147  .5847 .9643  .032
ClS2   .664  .1147  .5847 .0357  .032
S3     .096  .0854  .4484 .9643  .030
ClS3   .096  .0854  .4484 .0357  .030
S4     .600  .0885  .4509 .9643  .027
ClS4   .600  .0885  .4509 .0357  .027
S5     .105  .1603  .4476 .9643  .019
ClS5   .105  .1603  .4476 .0357  .019
S6     .609  .1603  .4556 .9643  .031
ClS6   .609  .1603  .4556 .0357  .031
S7     .456  .2929  .6726 .9643  .028
ClS7   .456  .2929  .6726 .0357  .028
S8     .542  .2059  .3204 .9643  .023
ClS8   .542  .2059  .3204 .0357  .023
S9     .040  .1209  .3418 .9643  .029
ClS9   .040  .1209  .3418 .0357  .029
S10    .535  .1213  .3419 .9643  .033
ClS10  .535  .1213  .3419 .0357  .033
S11    .044  .0338  .3236 .9643  .032
ClS11  .044  .0338  .3236 .0357  .032
S12    .460  .9647  .6828 .9643  .027
ClS12  .460  .9647  .6828 .0357  .027
S13    .763  .0817  .2498 .9643  .034
ClS13  .763  .0817  .2498 .0357  .034
S14    .760  .1602  .2492 .9643  .035
ClS14  .760  .1602  .2492 .0357  .035
S15    .369  .0606  .5512 .9643  .031
ClS15  .369  .0606  .5512 .0357  .031
S16    .935  .0615  .5523 .9643  .035
ClS16  .935  .0615  .5523 .0357  .035
S17    .621  .9818  .5659 .9643  .038
ClS17  .621  .9818  .5659 .0357  .038
S18    .808  .0180  .4326 .9643  .026
ClS18  .808  .0180  .4326 .0357  .026
S19    .756  .0350  .6684 .9643  .040
ClS19  .756  .0350  .6684 .0357  .040
S20    .160  .0345  .6696 .9643  .035
ClS20  .160  .0345  .6696 .0357  .035
S21    .263  .2285  .6726 .9643  .026
ClS21  .263  .2285  .6726 .0357  .026
S22    .660  .2280  .6722 .9643  .028
ClS22  .660  .2280  .6722 .0357  .028
S23    .392  .2273  .4410 .9643  .030
ClS23  .392  .2273  .4410 .0357  .030
S24    .798  .2259  .4406 .9643  .028
ClS24  .798  .2259  .4406 .0357  .028
S25    .358  .1844  .5599 .9643  .032
ClS25  .358  .1844  .5599 .0357  .032
S26    .952  .1856  .5605 .9643  .031
ClS26  .952  .1856  .5605 .0357  .031
S27    .926  .1563  .6817 .9643  .034
ClS27  .926  .1563  .6817 .0357  .034
S28    .508  .1526  .6830 .9643  .031
ClS28  .508  .1526  .6830 .0357  .031
Cl1      .5  .0372    .75        .032
Cl2       0  .2259    .75        .034
Cl3   .2420  .1024  .7423        .029
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Heyrovskyite
Download hom/heyrovskyite.pdf
Pinto D, Balic-Zunic T, Garavelli A, Vurro F
 
American Mineralogist 96 (2011) 1120-1128
Structure refinement of Ag-free heyrovskyite from Vulcano (Aeolian Islands, Italy)
Locality: La Fossa crater, Vulcano (Aeolian Islands, Italy)
_database_code_amcsd 0018391
13.7498 31.5053 4.1475 90 90 90 Bbmm
atom       x      y  z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1   .42053    .25  0       .0501  .0366  .0807  .0329      0      0      0
Pb2       .5      0  0  .72  .0193  .0201  .0206  .0173  .0005      0      0
Bi2       .5      0  0  .28  .0193  .0201  .0206  .0173  .0005      0      0
Pb3   .22858 .05814  0 .974  .0195  .0195  .0223  .0166  .0009      0      0
Pb4   .18197 .17479 .5  .54  .0223  .0253  .0214  .0203  .0003      0      0
Bi4   .18197 .17479 .5  .46  .0223  .0253  .0214  .0203  .0003      0      0
Pb5   .45567 .11896 .5  .54 .02011  .0207  .0216  .0181 -.0004      0      0
Bi5   .45567 .11896 .5  .46 .02011  .0207  .0216  .0181 -.0004      0      0
S1     .0461 .19549  0  .91  .0250   .028   .022   .025 -.0016      0      0
Se1    .0461 .19549  0  .09  .0250   .028   .022   .025 -.0016      0      0
S2     .0877 .08542 .5       .0180   .021  .0173  .0160  .0010      0      0
S3     .2803    .25 .5       .0239   .024   .023   .024      0      0      0
S4     .3254 .14598  0  .94  .0271   .026   .037   .019  .0094      0      0
Se4    .3254 .14598  0  .06  .0271   .026   .037   .019  .0094      0      0
S5     .3614 .02677 .5       .0180   .015  .0251  .0133  .0001      0      0
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 0.00010(1) GPa
Locality: synthetic
_database_code_amcsd 0019515
18.210 8.820 5.1767 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3769 .4868 .3589 .0096
Mg1   .3759 .6538 .8659 .0069
SiTA .27146 .3420 .0505 .0065
SiTB .47368 .3370 .7985 .0052
O1A   .1832 .3392 .0359 .0040
O2A   .3110 .5022 .0432 .0080
O3A   .3028 .2232 .8299 .0056
O1B   .5626 .3396 .7995 .0047
O2B   .4325 .4820 .6888 .0075
O3B   .4478 .1957 .6037 .0039
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 0.22(3) GPa
Locality: synthetic
_database_code_amcsd 0019516
18.204 8.810 5.1731 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3767 .4863 .3577 .0094
Mg1   .3759 .6538 .8654 .0069
SiTA .27160 .3419 .0494 .0051
SiTB .47346 .3374 .7989 .0051
O1A   .1832 .3392 .0354 .0048
O2A   .3105 .5028 .0428 .0067
O3A   .3030 .2242 .8294 .0056
O1B   .5627 .3402 .7998 .0060
O2B   .4325 .4826 .6885 .0081
O3B   .4477 .1954 .6050 .0049
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 1.23(4) GPa
Locality: synthetic
_database_code_amcsd 0019517
18.158 8.780 5.1574 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3771 .4853 .3555 .0095
Mg1   .3758 .6542 .8629 .0064
SiTA .27138 .3425 .0474 .0052
SiTB .47323 .3371 .8004 .0049
O1A   .1830 .3397 .0318 .0053
O2A   .3106 .5038 .0404 .0067
O3A   .3030 .2234 .8272 .0062
O1B   .5626 .3391 .8018 .0059
O2B   .4324 .4831 .6875 .0066
O3B   .4474 .1940 .6077 .0044
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 2.69(5) GPa
Locality: synthetic
_database_code_amcsd 0019518
18.105 8.734 5.1376 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3771 .4843 .3531 .0089
Mg1   .3760 .6550 .8608 .0060
SiTA .27120 .3428 .0448 .0049
SiTB .47305 .3376 .8018 .0047
O1A   .1828 .3397 .0288 .0054
O2A   .3106 .5049 .0376 .0073
O3A   .3033 .2235 .8252 .0057
O1B   .5624 .3393 .8036 .0060
O2B   .4326 .4831 .6858 .0075
O3B   .4471 .1929 .6103 .0041
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 4.19(4) GPa
Locality: synthetic
_database_code_amcsd 0019519
18.056 8.692 5.1192 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3772 .4837 .3511 .0088
Mg1   .3760 .6556 .8585 .0069
SiTA .27123 .3431 .0431 .0053
SiTB .47285 .3375 .8025 .0053
O1A   .1823 .3398 .0265 .0046
O2A   .3102 .5062 .0351 .0071
O3A   .3037 .2230 .8244 .0060
O1B   .5621 .3391 .8053 .0059
O2B   .4326 .4835 .6850 .0078
O3B   .4467 .1922 .6118 .0040
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 5.21(7) GPa
Locality: synthetic
_database_code_amcsd 0019520
18.019 8.668 5.1073 90 90 90 Pbca
atom     x     y     z  Uiso
Mg2  .3774 .4842 .3503 .0094
Mg1  .3761 .6561 .8583 .0068
SiTA .2711 .3432 .0422 .0059
SiTB .4729 .3375 .8028 .0056
O1A  .1827 .3404 .0262  .007
O2A  .3103 .5058 .0340  .008
O3A  .3034 .2222 .8239  .006
O1B  .5620 .3386 .8058 .0055
O2B  .4328 .4842 .6840  .007
O3B  .4467 .1915 .6129 .0039
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 6.57(5) GPa
Locality: synthetic
_database_code_amcsd 0019521
17.982 8.633 5.0926 90 90 90 Pbca
atom     x     y     z  Uiso
Mg2  .3776 .4831 .3488 .0090
Mg1  .3762 .6564 .8566 .0078
SiTA .2712 .3436 .0406 .0073
SiTB .4727 .3377 .8034 .0059
O1A  .1821 .3397 .0238  .005
O2A  .3102 .5069 .0324  .007
O3A  .3040 .2228 .8230  .006
O1B  .5623 .3386 .8068  .007
O2B  .4333 .4843 .6817  .007
O3B  .4456 .1908 .6148  .004
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 8.26(6) GPa
Locality: synthetic
_database_code_amcsd 0019522
17.933 8.595 5.0766 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3774 .4828 .3474 .0090
Mg1   .3763 .6571 .8546 .0065
SiTA  .2711 .3441 .0386 .0058
SiTB .47244 .3379 .8050 .0050
O1A   .1823 .3401 .0219 .0059
O2A   .3094 .5091 .0314  .008
O3A   .3042 .2223 .8219 .0047
O1B   .5615 .3393 .8089 .0068
O2B   .4332 .4852 .6812 .0079
O3B   .4457 .1895 .6159 .0043
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 8.65(7) GPa
Locality: synthetic
_database_code_amcsd 0019523
17.916 8.590 5.0726 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3774 .4828 .3474 .0087
Mg1   .3763 .6571 .8548 .0063
SiTA .27106 .3440 .0386 .0054
SiTB .47249 .3376 .8048 .0048
O1A   .1818 .3400 .0214 .0063
O2A   .3098 .5093 .0312  .007
O3A   .3043 .2224 .8210 .0044
O1B   .5618 .3384 .8089 .0063
O2B   .4332 .4849 .6814 .0066
O3B   .4457 .1888 .6164 .0040
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Enstatite
Download hom/enstatite.pdf
Periotto B, Balic-Zunic T, Nestola F, Katerinopoulou A, Angel R J
 
American Mineralogist 97 (2012) 1741-1748
Re-investigation of the crystal structure of enstatite under high-pressure conditions
Note: P = 9.36(5) GPa
Locality: synthetic
_database_code_amcsd 0019524
17.897 8.575 5.0664 90 90 90 Pbca
atom      x     y     z  Uiso
Mg2   .3775 .4824 .3466 .0090
Mg1   .3765 .6575 .8544 .0065
SiTA  .2711 .3443 .0378 .0057
SiTB .47243 .3381 .8050 .0050
O1A   .1821 .3400 .0207 .0046
O2A   .3093 .5091 .0306  .008
O3A   .3043 .2224 .8211 .0043
O1B   .5619 .3386 .8100 .0060
O2B   .4331 .4855 .6809 .0070
O3B   .4455 .1885 .6171 .0039
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Quadratite
 
Bindi L, Spry P G, Bonazzi P, Makovicky E, Balic-Zunic T
 
American Mineralogist 98 (2013) 242-247
Quadratite, AgCdAsS3:Chemical composition, crystal structure and OD character
Locality: Lengenbach, Binntal, Switzerland
_database_code_amcsd 0019742
5.5229 5.5229 33.399 90 90 90 P4_322
atom      x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CdM1  .2429 .2429   .125  .58 .0237  .0246  .0246  .0220   .001 -.0001  .0001
AgM1  .2429 .2429   .125  .42 .0237  .0246  .0246  .0220   .001 -.0001  .0001
CdM2  .7382 .7382   .125      .0235  .0227  .0227  .0249  -.001 -.0003  .0003
AgM3   .748  .236  .0337 .787 .0240  .0247  .0286   .019 -.0012  -.001   .003
PbM3'  .740  .242  .0417 .213 .0240  .0247  .0286   .019 -.0012  -.001   .003
As    .2559 .7443 .04947      .0208  .0206  .0212  .0205  -.001 -.0007  .0001
S1    .2220 .7364 .11861      .0201   .024   .018   .019   .002   .003   .002
S2    .6646 .7249  .0474      .0254   .028   .022   .026   .002   .004  -.001
S3    .2334 .1620 .04691      .0208   .016   .033   .014   .002   .003   .001
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Skinnerite
Download hom/skinnerite.pdf
Makovicky E, Balic-Zunic T
Download cm/vol33/CM33_655.pdf
The Canadian Mineralogist 33 (1995) 655-663
The crystal structure of skinnerite, P2_1/c-Cu3SbS3, from powder data
_database_code_amcsd 0005434
7.8142 10.2424 13.2726 90 90.294 90 P2_1/c
atom     x    y     z occ Biso
Sb1  .2819 .247 .0591      3.5
Sb2  .7788 .254 .1949      3.5
Cu1   .653 .902  .202      4.9
Cu2   .847 .108  .456      4.9
Cu3   .203 .102  .327      6.0
Cu4a  .383 .923  .082  .5  5.7
Cu4b  .268 .888  .080  .5  4.1
Cu5   .933 .976  .106      5.1
Cu6   .567 .037  .364      3.9
S1    .172 .073  .164      3.6
S2    .665 .073  .085      1.4
S3    .815 .933  .341       .9
S4    .311 .936  .417      4.9
S5    .937 .751  .075      2.7
S6    .560 .258  .322      1.7
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Cu1.6Pb1.6Bi6.4S12
 
Topa D, Balic-Zunic T, Makovicky E
Download cm/vol38/CM38_611.pdf
The Canadian Mineralogist 38 (2000) 611-616
The crystal structure of Cu1.6Pb1.6Bi6.4S12, a new 44.8 Angstrom derivative of the
bismuthinite-aikinite solid-solution series
_database_code_amcsd 0005646
4.0074 44.81 11.513 90 90 90 Pmc2_1
atom  x      y      z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1   0 .06361  .7982            .037   .039   .025      0      0  -.004
Pb2  .5 .31075  .1624            .038   .032   .051      0      0  -.009
Pb3  .5 .43703  .6634            .037   .044   .042      0      0   .013
Bi1  .5 .01584  .4536            .026   .028   .025      0      0   .002
Bi2  .0 .39060  .0091            .029   .035   .026      0      0  -.001
Bi3  .0 .35861  .5042            .028   .036   .031      0      0   .007
Bi4  .0 .14475 -.0009            .026   .026   .028      0      0  -.004
Bi5  .5 .22969  .9590            .028   .025   .031      0      0  -.004
Bi6  .5 .48024  .9714            .028   .030   .036      0      0  -.000
Bi7  .5 .07147  .1293            .032   .033   .029      0      0   .005
Bi8  .0 .30362  .8318            .034   .027   .044      0      0  -.008
Bi9  .0 .44720  .3349            .036   .030   .025      0      0  -.009
Bi10 .0 .10636  .4879            .027   .027   .023      0      0   .003
Bi11 .5 .26746  .4706            .027   .030   .036      0      0   .004
Bi12 .5 .17756  .6374            .030   .028   .033      0      0   .002
Bi13 .0 .19673  .3208            .032   .043   .033      0      0   .008
Cu1  .0 .00907  .2004 .71        .023   .011   .017      0      0   .003
Cu2  .5 .38377  .2609 .99        .040   .042   .026      0      0   .001
Cu3  .5 .36506 -.2392 .97        .036   .039   .022      0      0   .003
Cu4  .5 .13758  .2360 .10 .030
Cu5  .0 .23871  .7081 .10 .030
S1   .0 .04743  .3507            .036   .021   .024      0      0   .003
S2   .0 .03126  .0171            .021   .035   .020      0      0   .014
S3   .0 .11069  .1938            .035   .012   .014      0      0   .007
S4   .5 .17390  .1049            .016   .043   .040      0      0   .011
S5   .5 .09749  .9309            .018   .031   .033      0      0  -.015
S6   .5 .01444  .7576            .024   .025   .020      0      0  -.001
S7   .5 .42267  .1144            .030   .023   .022      0      0   .010
S8   .5 .34362  .9438            .030   .025   .022      0      0  -.009
S9   .5 .26440  .7674            .025   .028   .027      0      0  -.007
S10  .0 .20123  .8531            .039   .026   .012      0      0  -.011
S11  .0 .27640  .0328            .032   .022   .022      0      0   .006
S12  .0 .36002  .2060            .031   .028   .041      0      0   .008
S13  .5 .32776  .6075            .022   .023   .030      0      0   .001
S14  .5 .40576  .4409            .034   .024   .015      0      0   .008
S15  .5 .48695  .2753            .028   .022   .019      0      0   .007
S16  .0 .45007  .8685            .050   .018   .014      0      0  -.012
S17  .0 .47274  .5386            .042   .030   .016      0      0  -.007
S18  .0 .38868  .7039            .040   .011   .032      0      0  -.008
S19  .5 .07648  .5895            .013   .029   .024      0      0   .002
S20  .5 .15537  .4278            .016   .024   .027      0      0   .000
S21  .5 .23728  .2720            .017   .022   .020      0      0   .005
S22  .0 .29897  .3714            .059   .025   .023      0      0  -.002
S23  .0 .21847  .5290            .036   .018   .025      0      0  -.006
S24  .0 .13694  .6902            .027   .020   .033      0      0  -.007
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Neyite
Download hom/neyite.pdf
Makovicky E, Balic-Zunic T, Topa D
Download cm/vol39/CM39_1365.pdf
The Canadian Mineralogist 39 (2001) 1365-1376
The crystal structure of neyite, Ag2Cu6Pb25Bi26S68
_database_code_amcsd 0005753
37.527 4.0705 43.701 90 108.801 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)
Bi1  .09485 0  .94977  .87 .02658 .02940 .02369 .02781      0 .01082      0
Pb1  .09485 0  .94977  .13 .02658 .02940 .02369 .02781      0 .01082      0
Bi2  .43197 0  .13675  .76 .02881 .03259 .02462 .02950      0 .01038      0
Pb2  .43197 0  .13675  .24 .02881 .03259 .02462 .02950      0 .01038      0
Pb3  .31775 0  .07448      .03058 .03180 .02571 .03291      0 .00858      0
Bi4  .20505 0  .01414  .40 .02819 .03017 .02364 .02947      0 .00783      0
Pb4  .20505 0  .01414  .60 .02819 .03017 .02364 .02947      0 .00783      0
Bi5  .04111 0  .77668  .62 .02845 .02971 .02479 .03062      0 .00939      0
Pb5  .04111 0  .77668  .38 .02845 .02971 .02479 .03062      0 .00939      0
Pb6  .15591 0  .83870  .58 .02825 .03044 .02626 .02916      0 .01113      0
Bi6  .15591 0  .83870  .32 .02825 .03044 .02626 .02916      0 .01113      0
Ag6  .15591 0  .83870 .096 .02825 .03044 .02626 .02916      0 .01113      0
Pb7  .27003 0  .90052  .56 .03155 .03404 .02748 .03314      0 .01085      0
Bi7  .27003 0  .90052  .44 .03155 .03404 .02748 .03314      0 .01085      0
Bi8  .48389 0  .30940      .02746 .02786 .02338 .03039      0 .00837      0
Pb9  .37102 0  .24759  .69 .02893 .02831 .02491 .03309      0 .00922      0
Bi9  .37102 0  .24759  .21 .02893 .02831 .02491 .03309      0 .00922      0
Ag9  .37102 0  .24759 .105 .02893 .02831 .02491 .03309      0 .00922      0
Bi10 .25656 0  .18688  .67 .02984 .03329 .02543 .03106      0 .01075      0
Pb10 .25656 0  .18688  .33 .02984 .03329 .02543 .03106      0 .01075      0
Bi11 .09861 0  .66520  .74 .03115 .03421 .02729 .03160      0 .01014      0
Pb11 .09861 0  .66520  .06 .03115 .03421 .02729 .03160      0 .01014      0
Ag11 .09861 0  .66520 .199 .03115 .03421 .02729 .03160      0 .01014      0
Bi12 .21150 0  .72539  .90 .02773 .03095 .02523 .02981      0 .01366      0
Pb12 .21150 0  .72539  .10 .02773 .03095 .02523 .02981      0 .01366      0
Bi13 .40313 0  .52831  .73 .02594 .02756 .02246 .02770      0 .00876      0
Pb13 .40313 0  .52831  .27 .02594 .02756 .02246 .02770      0 .00876      0
Pb14 .29628 0  .54313      .03116 .03273 .02698 .03488      0 .01244      0
Bi15 .18405 0  .53673  .97 .02661 .02807 .02379 .02739      0 .00811      0
Pb15 .18405 0  .53673  .03 .02661 .02807 .02379 .02739      0 .00811      0
Bi16 .08231 0  .55326  .62 .03150 .03376 .02467 .04061      0 .01830      0
Pb16 .08231 0  .55326  .24 .03150 .03376 .02467 .04061      0 .01830      0
Ag16 .08231 0  .55326 .137 .03150 .03376 .02467 .04061      0 .01830      0
Bi17 .37470 0  .85626  .94 .03317 .03488 .02888 .03594      0 .01166      0
Pb17 .37470 0  .85626  .06 .03317 .03488 .02888 .03594      0 .01166      0
Pb18 .33236 0  .75102      .03455 .03931 .02629 .03668      0 .01034      0
Bi19 .31808 0  .65130      .03024 .03385 .02470 .03407      0 .01360      0
Bi20 .02902 0  .08656      .03698 .04216 .02745 .03636      0 .00574      0
Bi21 .06808 0  .19264      .03264 .03612 .02708 .03431      0 .01078      0
Pb22 .07804 0  .28881      .03963 .05235 .02915 .03493      0 .01064      0
Pb23 .10255 0  .38733      .03113 .03386 .02364 .03605      0 .01148      0
Pb24 .38789 0  .95725      .04788 .05105 .03752 .04466      0 .00092      0
Pb25 .00264 0  .41019      .04144 .03531 .03068 .05300      0 .00681      0
Pb26 .32008 0  .37164      .04614 .04594 .03660 .05878      0 .02089      0
Ag1  .50000 0  .50000      .05817 .05235 .08567 .03271      0 .00844      0
Cu1  .46888 0  .01065      .04445 .03832 .04203 .04918      0 .00881      0
Cu2  .23194 0  .30895      .04397 .03775 .03468 .05888      0 .01476      0
Cu3  .74956 0  .59064      .04124 .03167 .03338 .05584      0 .01017      0
S1   .06509 0 -.00405      .02532 .03437 .02061 .02830      0 .02029      0
S2   .45381 0  .08328      .02675 .02563 .02987 .02693      0 .01151      0
S3   .35138 0  .01729      .03397 .02988 .02977 .03741      0 .00411      0
S4   .02053 0  .83397      .03138 .02788 .02845 .03684      0 .00907      0
S5   .12798 0  .89323      .02959 .02887 .02965 .03067      0 .01017      0
S6   .24064 0  .95702      .03191 .03161 .03263 .03362      0 .01346      0
S7   .49131 0  .74704      .03316 .02811 .03496 .03601      0 .00979      0
S8   .39963 0  .19231      .02885 .02930 .02925 .03025      0 .01275      0
S9   .28778 0  .12866      .02820 .03069 .02694 .02876      0 .01204      0
S10  .17830 0  .06508      .02925 .02837 .02279 .04126      0 .01771      0
S11  .03077 0  .33529      .02974 .02492 .02256 .03777      0 .00457      0
S12  .07383 0  .72412      .02869 .02480 .02734 .03125      0 .00530      0
S13  .18465 0  .78494      .03052 .03292 .02875 .03438      0 .01708      0
S14  .29140 0  .84375      .03138 .02667 .03315 .03760      0 .01492      0
S15  .45320 0  .35905      .02913 .02479 .03417 .02797      0 .00785      0
S16  .34311 0  .30519      .03231 .02638 .02703 .03696      0 .00106      0
S17  .23804 0  .24290      .02744 .02606 .02601 .02953      0 .00797      0
S18  .05158 0  .47919      .02700 .02802 .02600 .02709      0 .00904      0
S19  .14986 0  .46080      .02673 .02996 .02623 .02506      0 .01033      0
S20  .26838 0  .47394      .02683 .02964 .02589 .02856      0 .01438      0
S21  .36281 0  .45286      .03213 .02871 .01965 .05161      0 .01793      0
S22  .46661 0  .44262      .03283 .03523 .03165 .03123      0 .01018      0
S23  .10346 0  .09562      .03138 .03551 .02531 .03297      0 .01055      0
S24  .13871 0  .19270      .02656 .02688 .02404 .02803      0 .00784      0
S25  .16670 0  .29547      .03067 .02870 .02890 .03290      0 .00784      0
S26  .18636 0  .39239      .02860 .02668 .03133 .02923      0 .01101      0
S27  .47100 0  .95417      .02799 .02853 .02457 .03150      0 .01053      0
S28  .44556 0  .85669      .02828 .02891 .02503 .03177      0 .01099      0
S29  .40732 0  .76003      .02674 .02768 .02508 .02912      0 .01145      0
S30  .39053 0  .66252      .02477 .02958 .02170 .02377      0 .00963      0
S31  .44003 0  .59079      .02500 .02516 .02205 .02852      0 .00964      0
S32  .22310 0  .59748      .02534 .02695 .02212 .02742      0 .00945      0
S33  .12364 0  .61611      .03074 .02472 .03417 .03490      0 .01179      0
S34  .23842 0  .67783      .02872 .03210 .02711 .03117      0 .01607      0
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Paarite
 
Makovicky E, Topa D, Balic-Zunic T
Download cm/vol39/CM39_1377.pdf
The Canadian Mineralogist 39 (2001) 1377-1382
The crystal structure of paarite, the newly discovered 56 A derivative
of the bismuthinite-aikinite solid-solution series
_database_code_amcsd 0005754
4.0070 55.998 11.512 90 90 90 Pmcn
atom   x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .75 .06455  .5074 .0418  .0398  .0420  .0437      0      0  .0039
Bi2  .25 .00787  .6575 .0438  .0434  .0447  .0433      0      0  .0017
Bi3  .75 .03372  .0209 .0405  .0393  .0395  .0428      0      0  .0022
Bi4  .25 .16240 -.0290 .0427  .0410  .0468  .0404      0      0  .0013
Bi5  .25 .09265  .1476 .0449  .0454  .0432  .0462      0      0 -.0031
Bi6  .75 .23416  .0081 .0419  .0397  .0435  .0426      0      0  .0045
Bi7  .25 .13711  .4743 .0423  .0403  .0473  .0393      0      0  .0027
Bi8  .25 .29219  .1460 .0447  .0451  .0477  .0413      0      0 -.0045
Pb1  .75 .09871  .8171 .0489  .0503  .0493  .0470      0      0  .0046
Pb2  .75 .19974  .3167 .0483  .0484  .0496  .0470      0      0  .0057
Cu1  .75 .15692  .7192  .048   .050   .055   .041      0      0   .000
Cu2  .75 .14191  .2197  .050   .052   .052   .044      0      0   .004
S1   .25  .0892  .6086  .040   .049   .036   .036      0      0   .000
S2   .25  .0252  .4484  .039   .040   .044   .034      0      0  -.003
S3   .75  .0402  .7084  .038   .039   .031   .043      0      0   .005
S4   .25  .0104  .1270  .041   .039   .049   .034      0      0   .004
S5   .25  .0714  .9480  .038   .035   .046   .033      0      0   .004
S6   .25  .1379  .7723  .039   .043   .033   .042      0      0  -.001
S7   .75  .1881  .8673  .040   .046   .032   .042      0      0  -.001
S8   .75  .1252  .0362  .043   .042   .049   .036      0      0   .003
S9   .75  .0613  .2126  .039   .041   .036   .039      0      0   .005
S10  .25  .2103  .1101  .039   .043   .028   .045      0      0   .004
S11  .25  .2281  .4437  .040   .045   .029   .044      0      0   .002
S12  .25  .1609  .2748  .039   .040   .043   .034      0      0  -.001
S13  .75  .1120  .3727  .039   .044   .035   .037      0      0  -.007
S14  .75  .1751  .5372  .041   .045   .038   .039      0      0  -.001
S15  .75  .2394  .7058  .039   .041   .039   .037      0      0  -.008
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Emilite
 
Balic-Zunic T, Topa D, Makovicky E
Download cm/vol40/CM40_239.pdf
The Canadian Mineralogist 40 (2002) 239-245
The crystal structure of emilite, Cu10.7Pb10.7Bi21.3S48, the second 45
angstrom derivative of the bismuthinite-aikinite solid-solution series
_database_code_amcsd 0005769
4.0285 44.986 11.599 90 90 90 Pmc2_1
atom  x       y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1   0  .14354 .4003     .0301   .030   .027   .034      0      0  -.005
Bi2  .5 -.01589 .3608     .0295   .031   .030   .027      0      0  -.001
Bi3  .5  .07152 .5363     .0365   .035   .041   .033      0      0  -.001
Bi4   0  .10499 .8982     .0310   .029   .028   .036      0      0   .003
Bi5  .5  .26488 .8645     .0299   .033   .026   .031      0      0   .002
Bi6  .5  .17709 .0368     .0366   .036   .033   .041      0      0   .001
Bi7  .5  .51934 .8652     .0293   .031   .023   .033      0      0   .003
Bi8   0  .35944 .8998     .0324   .031   .035   .032      0      0   .002
Bi9   0  .44729 .7272     .0378   .040   .026   .048      0      0  -.002
Bi10 .5  .23178 .3614     .0288   .030   .026   .030      0      0   .000
Bi11  0  .39190 .4033     .0294   .030   .024   .035      0      0   .000
Pb1   0  .06241 .2050     .0335   .038   .036   .026      0      0  -.003
Pb2   0  .18685 .7081     .0389   .041   .030   .045      0      0   .008
Pb3  .5  .43728 .0540     .0373   .039   .028   .045      0      0   .004
Pb4  .5  .31476 .5495     .0375   .038   .025   .049      0      0   .000
Pb5   0  .30960 .2145     .0394   .040   .022   .057      0      0  -.003
Cu1   0   .0100 .6080      .025   .021   .050   .006      0      0  -.003
Cu2   0   .2594 .6160      .036   .038   .031   .040      0      0  -.002
Cu3  .5   .3652 .1472      .048   .058   .022   .064      0      0   .011
Cu4  .5   .3858 .6530      .046   .059   .023   .056      0      0  -.013
Cu5   0   .2387 .1100      .035   .038   .028   .040      0      0   .002
Cu6   0   .4882  .112 .36   .04
Cu7  .5   .1335  .656 .34   .04
Cu8  .5   .1114  .150 .29   .04
S1   .5   .1727  .500      .027
S2   .5   .0975  .334      .029
S3   .5   .0139  .163      .020
S4    0  -.0469  .256      .022
S5    0   .0305  .425      .028
S6    0   .1108  .594      .023
S7   .5   .0747  .001      .030
S8   .5   .1512  .834      .026
S9   .5   .2348  .668      .024
S10   0   .2962  .766      .020
S11   0   .2181  .927      .022
S12   0   .1367  .093      .019
S13   0   .5491  .763      .028
S14   0   .4719  .932      .033
S15   0   .3881  .094      .034
S16  .5   .3264  .999      .038
S17  .5   .4059  .836      .040
S18  .5   .4869  .667      .031
S19   0   .2003  .255      .023
S20   0   .2772  .428      .027
S21   0   .3613  .597      .027
S22  .5   .4228  .504      .038
S23  .5   .3464  .339      .031
S24  .5   .2617  .167      .025
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Gladite
Download hom/gladite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd33
_database_code_amcsd 0005780
4.0044 33.575 11.480 90 90 90 Pmcn
atom   x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .25 .39201 .50696 .0421  .0388  .0442  .0432      0      0  .0040
Bi2  .75 .48687 .65683 .0434  .0434  .0456  .0412      0      0 -.0007
Bi3  .25 .05623 .52112 .0415  .0388  .0412  .0444      0      0  .0030
Bi4  .75 .27078 .47365 .0424  .0399  .0470  .0404      0      0  .0021
Bi5  .75 .15429 .64885 .0439  .0438  .0447  .0432      0      0 -.0031
Pb   .25 .16511 .31833 .0485  .0477  .0512  .0468      0      0  .0049
Cu   .25 .23783  .7205 .0490   .048   .055   .043      0      0  -.002
S1   .75  .3516  .6086  .040   .043   .038   .039      0      0   .004
S2   .75  .4581  .4482  .039   .039   .039   .039      0      0   .000
S3   .25  .4333  .7088  .037   .037   .035   .039      0      0  -.001
S4   .75  .0178  .6279  .041   .040   .040   .042      0      0   .002
S5   .75  .1190  .4484  .039   .038   .038   .040      0      0   .002
S6   .75  .2306  .2743  .039   .039   .038   .038      0      0   .000
S7   .25  .3132  .3714  .040   .043   .037   .041      0      0  -.001
S8   .25  .2081  .5379  .040   .041   .044   .037      0      0   .000
S9   .25  .1023  .7130  .037   .037   .037   .039      0      0  -.001
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Gladite
Download hom/gladite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd39
_database_code_amcsd 0005781
4.0100 33.589 11.502 90 90 90 Pmcn
atom   x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1  .25 .39243 .50808      .0363  .0339  .0374  .0377      0      0  .0044
Bi2  .75 .48697 .65794      .0407  .0379  .0429  .0414      0      0  .0032
Bi3  .25 .05679 .52041      .0358  .0338  .0343  .0392      0      0  .0022
Bi4  .75 .27130 .47335      .0360  .0343  .0394  .0343      0      0  .0020
Bi5  .75 .15535 .64725      .0397  .0406  .0398  .0386      0      0 -.0035
Pb   .25 .16514 .31690      .0422  .0431  .0431  .0405      0      0  .0040
Cu1  .25 .23800  .7207      .0419   .042   .046   .037      0      0  -.004
Cu2  .75  .4318  .2672 .223  .042
S1   .75  .3517  .6088       .033   .036   .032   .032      0      0   .001
S2   .75  .4574  .4484       .033   .035   .031   .033      0      0   .000
S3   .25  .4332  .7091       .031   .034   .027   .032      0      0   .001
S4   .75  .0180  .6268       .033   .035   .032   .032      0      0   .001
S5   .75  .1192  .4480       .032   .035   .029   .032      0      0   .001
S6   .75  .2307  .2753       .032   .033   .028   .034      0      0   .000
S7   .25  .3132  .3702       .034   .038   .031   .032      0      0   .000
S8   .25  .2082  .5385       .035   .038   .036   .031      0      0   .000
S9   .25  .1023  .7126       .031   .035   .027   .032      0      0  -.001
Download AMC data (View Text File)
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Krupkaite
Download hom/krupkaite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd47
_database_code_amcsd 0005782
4.0134 11.208 11.560 90 90 90 Pmc2_1
atom   x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1    0 .92144 .42290      .0334  .0320  .0323  .0360      0      0  .0042
Bi2   .5 .56408 .38615      .0344  .0341  .0362  .0330      0      0  .0023
Bi3   .5 .21067 .55937      .0367  .0380  .0357  .0365      0      0 -.0032
Pb1    0  .2513 .23076      .0417  .0420  .0427  .0405      0      0  .0068
Cu1    0  .4611  .6332  .98  .042
S1    .5  .8029  .5255       .031   .034   .027   .032      0      0   .000
S2    .5  .1106  .3577       .032   .034   .032   .030      0      0   .000
S3    .5  .4446  .1885       .032   .033   .030   .034      0      0  -.002
S4     0  .6904  .2822       .033   .042   .025   .032      0      0  -.004
S5     0  .3758  .4510       .030   .034   .028   .028      0      0  -.002
S6     0  .0531  .6201       .030   .033   .026   .031      0      0   .000
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Krupkaite
Download hom/krupkaite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd50
_database_code_amcsd 0005783
4.0145 11.202 11.560 90 90 90 Pmc2_1
atom   x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1    0 .92106 .42767 .0323  .0310  .0330  .0328      0      0 -.0038
Bi2   .5 .56344 .39079 .0330  .0315  .0379  .0295      0      0 -.0015
Bi3   .5 .21048 .56429 .0352  .0347  .0377  .0330      0      0  .0038
Pb1    0  .2507  .2357 .0381  .0394  .0399  .0351      0      0  .0033
Cu1    0  .4612  .6386 .0390   .037   .048   .032      0      0   .003
S1    .5  .8021  .5304  .031   .035   .029   .030      0      0  -.005
S2    .5  .1104  .3629  .030   .030   .033   .027      0      0  -.004
S3    .5  .4447  .1920  .033   .041   .034   .024      0      0   .004
S4     0  .6901  .2882  .029   .033   .028   .025      0      0   .002
S5     0  .3751  .4563  .032   .034   .036   .026      0      0   .002
S6     0  .0531  .6241  .028   .025   .031   .029      0      0   .001
Download AMC data (View Text File)
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Krupkaite
Download hom/krupkaite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd59
_database_code_amcsd 0005784
4.0212 11.232 11.581 90 90 90 Pmc2_1
atom   x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1    0 .9232 .4225     .0352  .0320  .0354  .0382      0      0  .0037
Bi2   .5 .5641 .3857     .0359  .0328  .0389  .0360      0      0  .0007
Bi3   .5 .2134 .5602     .0452  .0384  .0509  .0462      0      0  .0018
Pb1    0 .2516 .2307     .0418  .0404  .0408  .0441      0      0  .0051
Cu1    0 .4606 .6334      .042   .038   .050   .038      0      0   .000
Cu2   .5  .046  .169 .12  .042
S1    .5 .8033 .5235      .033   .038   .026   .035      0      0   .004
S2    .5 .1113 .3578      .034   .034   .032   .036      0      0   .002
S3    .5 .4456 .1867      .031   .029   .027   .035      0      0   .001
S4     0 .6902 .2828      .034   .032   .030   .039      0      0   .001
S5     0 .3774 .4493      .037   .035   .036   .040      0      0  -.006
S6     0 .0532 .6178      .033   .031   .034   .034      0      0  -.001
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Krupkaite
Download hom/krupkaite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol40/CM40_1147.pdf
The Canadian Mineralogist 40 (2002) 1147-1159
The structural role of excess Cu and Pb in gladite and krupkaite
based on new refinements of their structure
Sample: bd59, split Bi3 site
_database_code_amcsd 0005785
4.0212 11.232 11.581 90 90 90 Pmc2_1
atom   x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Bi1    0 .9232 .4225     .0352  .0320  .0354  .0382      0      0  .0037
Bi2   .5 .5641 .3857     .0359  .0328  .0389  .0360      0      0  .0007
Bi3   .5 .2105 .5585 .82 .0402
Pb3   .5  .233  .582 .18  .052
Pb1    0 .2516 .2307     .0418  .0404  .0408  .0441      0      0  .0051
Cu1    0 .4606 .6334      .042   .038   .050   .038      0      0   .000
Cu2   .5  .046  .169 .12  .042
S1    .5 .8033 .5235      .033   .038   .026   .035      0      0   .004
S2    .5 .1113 .3578      .034   .034   .032   .036      0      0   .002
S3    .5 .4456 .1867      .031   .029   .027   .035      0      0   .001
S4     0 .6902 .2828      .034   .032   .030   .039      0      0   .001
S5     0 .3774 .4493      .037   .035   .036   .040      0      0  -.006
S6     0 .0532 .6178      .033   .031   .034   .034      0      0  -.001
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Kutinaite
Download hom/kutinaite.pdf
Karanovic L, Poleti D, Makovicky E, Balic-Zunic T, Makovicky M
Download cm/vol40/CM40_1437.pdf
The Canadian Mineralogist 40 (2002) 1437-1449
The crystal structure of synthetic kutinaite, Cu14Ag6As7
_database_code_amcsd 0005793
11.78079 11.78079 11.78079 90 90 90 Pm-3m
atom    x    y     z occ Biso
Ag1  .323   .5     0      2.5
Ag2  .178    0     0      1.8
Ag3  .187   .5    .5      2.6
As1    .5 .250  .250      1.9
As2     0 .248  .248      2.0
As3    .5    0     0      1.0
As4    .5   .5    .5       3.
Cu1  .331 .331 .1655 .84  2.3
Cu2  .123 .123  .383      1.9
Cu3  .382 .382  .382      3.0
Cu4  .167 .167  .167 .52  2.3
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Kupcikite
Download hom/kupcikite.pdf
Topa D, Makovicky E, Balic-Zunic T, Paar W H
Download cm/vol41/CM41_1155.pdf
The Canadian Mineralogist 41 (2003) 1155-1166
Kupcikite, Cu3.4Fe0.6Bi5S10, a new Cu-Bi sulfosalt from
Felbertal, Austria, and its crystal structure
Locality: Felbertal, Austria
_database_code_amcsd 0005882
17.512 3.9103 12.869 90 108.56 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)
Cu1   .4007  0  .4719     .0464  .0431  .0374   .065      0  .0258      0
Cu2   .2158  0  .0602 .45 .0365
Fe2   .2158  0  .0602 .29 .0365
Cu3   .1925  0  .0688 .26  .034
Bi1      .5  0      0     .0339  .0389  .0275  .0345      0  .0108      0
Bi2  .41619 .5 .22470     .0349  .0364  .0335  .0358      0  .0130      0
Bi3  .19776 .5 .33891     .0339  .0330  .0329  .0345      0  .0088      0
S1    .5454 .5  .1669     .0313   .034   .029   .031      0   .010      0
S2    .3465  0  .0243     .0323   .035   .028   .034      0   .011      0
S3    .2614  0  .2482     .0303   .032   .028   .031      0   .011      0
S4    .4827  0  .3626     .0324   .034   .031   .031      0   .009      0
S5    .3353 .5  .4970     .0273   .027   .026   .029      0   .009      0
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Cuprobismutite
Download hom/cuprobismutite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol41/CM41_1481.pdf
The Canadian Mineralogist 41 (2003) 1481-1501
Crystal structures and crystal chemistry of members of the cuprobismutite
homologous series of sulfosalts
Locality: Felbertal Austria
_database_code_amcsd 0005923
17.590 3.9219 15.177 90 100.710 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)
Bi1      .0 .5     .0 .292 .0304  .0280  .0295  .0341      0  .0068      0
Ag1      .0 .5     .0 .708 .0304  .0280  .0295  .0342      0  .0068      0
Bi2  .33456 .5 .09272      .0293  .0300  .0219  .0340      0  .0012      0
Bi3  .49537 .0 .28002      .0293  .0311  .0239  .0321      0  .0038      0
Bi4  .24520 .5 .37071      .0270  .0250  .0248  .0307      0  .0037      0
Cu1  .15528 .0 .14082      .0562  .0929  .0416  .0360      0  .0166      0
Cu2  .08802 .0 .47966      .0399  .0348  .0365  .0478      0  .0060      0
S1   .16381 .5 .05920      .0294  .0353  .0230  .0287      0  .0027      0
S2   .48973 .5 .12471      .0275  .0252  .0267  .0311      0  .0066      0
S3   .34252 .0 .22009      .0255  .0215  .0232  .0315      0  .0046      0
S4   .15341 .0 .28959      .0253  .0203  .0232  .0315      0  .0028      0
S5   .46745 .5 .38695      .0277  .0309  .0238  .0294      0  .0082      0
S6   .16142 .5 .49378      .0265  .0285  .0206  .0288      0  .0017      0
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Hodrushite
Download hom/hodrushite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol41/CM41_1481.pdf
The Canadian Mineralogist 41 (2003) 1481-1501
Crystal structures and crystal chemistry of members of the cuprobismutite
homologous series of sulfosalts
Locality: Felbertal Austria
_database_code_amcsd 0005924
17.562 3.9201 27.150 90 92.561 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)
BiME1     .0 .5     .0     .0334  .0389  .0276  .0336      0  .0010      0
BiME2     .0 .0     .5 .58 .0334  .0345  .0327  .0329      0 -.0005      0
AgME2     .0 .0     .5 .42 .0334  .0345  .0327  .0329      0 -.0005      0
Bi1   .37147 .5 .10117     .0325  .0332  .0326  .0318      0  .0018      0
Bi2   .13057 .5 .15252     .0328  .0330  .0333  .0320      0  .0002      0
Bi3   .17142 .0 .29526     .0314  .0300  .0318  .0324      0  .0007      0
Bi4   .44186 .5 .34474     .0335  .0360  .0323  .0321      0  .0019      0
Bi5   .31594 .0 .44807     .0334  .0332  .0321  .0353      0  .0050      0
Cu1A   .2028 .0  .0266 .67 .0350  .0409  .0334  .0307      0  .0004      0
Cu1B   .1769 .0  .0313 .23 .0350  .0409  .0334  .0307      0  .0004      0
Cu2   .30651 .0 .21181     .0483  .0389  .0405  .0664      0  .0109      0
Cu3   .49290 .0 .23496     .0401  .0356  .0381  .0464      0  .0005      0
Cu4   .12737 .5 .42229     .0525  .0816  .0416  .0332      0 -.0104      0
S1    .34179 .0 .01089     .0312  .0324  .0288  .0324      0  .0017      0
S2    .01159 .0 .07497     .0309  .0320  .0296  .0311      0  .0025      0
S3    .21107 .0 .11110     .0296  .0298  .0282  .0308      0  .0026      0
S4    .41000 .0 .16263     .0301  .0321  .0303  .0276      0 -.0005      0
S5    .23697 .5 .22278     .0285  .0296  .0252  .0306      0  .0012      0
S6    .06358 .0 .22780     .0301  .0290  .0295  .0316      0  .0006      0
S7    .39101 .0 .28721     .0318  .0353  .0325  .0273      0 -.0009      0
S8    .09547 .5 .34107     .0308  .0298  .0294  .0335      0  .0057      0
S9    .29921 .5 .37839     .0302  .0295  .0295  .0316      0  .0022      0
S10   .46488 .0 .43114     .0317  .0327  .0325  .0298      0  .0010      0
S11   .15111 .0 .46827     .0341  .0357  .0322  .0342      0  .0004      0
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Hodrushite
Download hom/hodrushite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol41/CM41_1481.pdf
The Canadian Mineralogist 41 (2003) 1481-1501
Crystal structures and crystal chemistry of members of the cuprobismutite
homologous series of sulfosalts
Locality: Swartberg, South Africa
_database_code_amcsd 0005925
17.527 3.901 27.120 90 92.343 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)
BiME1     .0 .5     .0      .0176  .0237  .0130  .0161      0  .0027      0
BiME2     .0 .0     .5 .750 .0191  .0198  .0212  .0163      0  .0025      0
Cu5c   .0266  0  .4539 .250 .0191  .0198  .0212  .0163      0  .0025      0
Bi1   .37068 .5 .10071      .0167  .0184  .0182  .0138      0  .0038      0
Bi2   .12877 .5 .15199      .0173  .0188  .0187  .0146      0  .0026      0
Bi3   .16960  0 .29461      .0157  .0153  .0179  .0141      0  .0023      0
Bi4   .44038 .5 .34288      .0185  .0226  .0174  .0157      0  .0031      0
Bi5   .31627 .0 .44844      .0204  .0195  .0223  .0198      0  .0064      0
Cu1A   .2104 .0 .02507  .41 .0234
Cu1B   .1903 .0 .02828  .59 .0234
Cu2   .30355 .0 .21016      .0343  .0283  .0235  .0524      0  .0187      0
Cu3   .49043 .0 .23403      .0232  .0207  .0213  .0278      0  .0016      0
Cu4   .13079 .5 .42145      .0387  .0653  .0287  .0213      0 -.0084      0
S1    .34188 .0 .01111      .0152  .0169  .0159  .0132      0  .0056      0
S2    .01147 .0 .07500      .0148  .0175  .0129  .0142      0  .0039      0
S3    .20945 .0 .11085      .0147  .0146  .0167  .0128      0  .0027      0
S4    .40824 .0 .16270      .0133  .0161  .0151  .0089      0  .0043      0
S5    .23393 .5 .22249      .0131  .0151  .0126  .0119      0  .0034      0
S6    .06053 .0 .22787      .0153  .0143  .0133  .0181      0 -.0006      0
S7    .38830 .0 .28623      .0154  .0198  .0179  .0084      0  .0002      0
S8    .09441 .5 .34133      .0139  .0161  .0148  .0114      0  .0052      0
S9    .29927 .5 .37966      .0152  .0154  .0169  .0133      0  .0025      0
S10   .46382 .0 .43090      .0164  .0178  .0184  .0135      0  .0057      0
S11   .15078 .0 .46710      .0169  .0184  .0152  .0173      0  .0029      0
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Kuannersuite-(Ce)
 
Friis H, Balic-Zunic T, Pekov I V, Petersen O V
Download cm/vol42/CM42_95.pdf
The Canadian Mineralogist 42 (2004) 95-106
Kuannersuite-(Ce), Ba6Na2REE2(PO4)6FCl, a new member of the apatite group, from
the Ilimaussaq Alkaline Complex, South Greenland: Description and crystal chemistry
Locality: Ilimaussaq Alkaline Complex, South Greenland
_database_code_amcsd 0005927
9.9097 9.9097 7.4026 90 90 120 P-3
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Ba   .26020 .02440 .23296 .981 .01277  .0163  .0117  .0104 .00718 -.00062 -.00074
Ce      1/3    2/3 .47754  .59  .0086  .0087  .0087  .0085 .00438       0       0
Nd      1/3    2/3 .47754  .26  .0086  .0087  .0087  .0085 .00438       0       0
La      1/3    2/3 .47754  .15  .0086  .0087  .0087  .0085 .00438       0       0
Na      2/3    1/3  .0159 1.17  .0213   .024   .024   .014  .0125       0       0
P     .3809  .4123  .2619       .0096  .0097  .0100  .0098  .0054  -.0005  -.0003
O1    .5072  .3668  .2841       .0185   .019   .024   .018   .016   -.003   -.002
O2    .1318  .5455  .2190       .0155   .013   .014   .021   .008   .0007   -.002
O3    .2851  .3867  .4371       .0175   .020   .020   .011   .010    .003    .002
O4    .2676  .3096  .1150       .0192   .014   .024   .016   .008   -.006   -.009
F1        0      0   .035        .027
F2        0      0    1/2  .41   .015   .013   .013   .020  .0066       0       0
Cl        0      0    1/2  .59   .015   .013   .013   .020  .0066       0       0
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Tennantite
Download hom/tennantite.pdf
Makovicky E, Karanovic L, Poleti D, Balic-Zunic T, Paar W H
Download cm/vol43/CM43_679.pdf
The Canadian Mineralogist 43 (2005) 679-688
Crystal structure of copper-rich unsubstituted tennantite, Cu12.5As4S13
Sample: Cerro Atajo, Catamarco, Argentina
_database_code_amcsd 0006002
10.1756 10.1756 10.1756 90 90 90 I-43m
atom     x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1    .25    .5      0     .0238  .0309  .0202  .0202      0      0      0
Cu2A .2174     0      0 .75  .046  .0175   .060   .060      0      0  -.032
Cu2B  .075  .075 -.2139 .17  .050   .057   .057   .035   .025   .018   .018
As   .2586 .2586  .2586 .98 .0180  .0180  .0180  .0180 -.0002 -.0002 -.0002
Sb   .2586 .2586  .2586 .02 .0180  .0180  .0180  .0180 -.0002 -.0002 -.0002
S1   .1184 .1184  .3570     .0183  .0195  .0195  .0158 -.0001  .0019  .0019
S2       0     0      0      .020  .0205  .0205  .0205      0      0      0
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Gabrielite
 
Balic-Zunic T, Makovicky E, Karanovic L, Poleti D, Graeser S
Download cm/vol44/CM44_141.pdf
The Canadian Mineralogist 44 (2006) 141-158
The crystal structure of gabrielite, Tl2AgCu2As3S7, a new species
of thallium sulfosalt from Lengenbach, Switzerland
Locality: Lengenbach, Switzerland
_database_code_amcsd 0006071
12.138 12.196 15.944 78.537 84.715 60.470 P-1
atom       x      y      z occ  Uiso
Tl1   .38351 .48556 .43115     .0312
Tl2   .23349 .89114 .49914     .0388
Tl3   .62806 .84668 .46356     .0385
Tl4  -.00007 .27521 .46826     .0471
Tl5   .66667 .64355 .09277     .0389
Tl6   .98277 -.0079 .09798     .0502
Ag1    .1340  .6009  .2828 .38 .0388
Cu1    .1340  .6009  .2828 .62 .0388
Ag2    .1853  .0675  .2747 .14 .0362
Cu2    .1853  .0675  .2747 .86 .0362
Cu3    .6677  .1094  .2695     .0333
Ag4    .9877  .4746  .3155 .06 .0320
Cu4    .9877  .4746  .3155 .94 .0320
Ag5    .4554  .8991  .3143 .06 .0349
Cu5    .4554  .8991  .3143 .94 .0349
Ag6    .5796  .3587  .3002 .10 .0410
Cu6    .5796  .3587  .3002 .90 .0410
Ag7    .8453  .2692  .2835 .26 .0335
Cu7    .8453  .2692  .2835 .74 .0335
Ag8    .8334  .7523  .2846 .84 .0311
Cu8    .8334  .7523  .2846 .16 .0311
Ag9    .3348  .7544  .2806 .79 .0318
Cu9    .3348  .7544  .2806 .21 .0318
As1   -.0071  .9304  .2972     .0173
As2    .6726  .5751  .3357     .0144
As3    .3332  .2538  .2878 .95 .0181
Sb3    .3332  .2538  .2878 .05 .0181
As4    .6547  .3772  .0767 .87 .0201
Sb4    .6547  .3772  .0767 .13 .0201
As5    .3347  .5449  .1504     .0184
As6    .3920  .9315  .0763 .84 .0190
Sb6    .3920  .9315  .0763 .16 .0190
As7    .5890  .0339  .1548     .0183
As8    .9525  .6356  .0761 .89 .0193
Sb8    .9525  .6356  .0761 .11 .0193
As9    .0814  .2971  .1535     .0175
S1     .8184  .9306  .3576      .022
S2     .1479  .7430  .3627      .034
S3     .0106  .0724  .3581      .029
S4     .8221  .5819  .4070      .022
S5     .4915  .7057  .4014      .019
S6     .7016  .3778  .3975      .021
S7     .5071  .2152  .3599      .023
S8     .1863  .3989  .3657      .027
S9     .3171  .0807  .3621      .025
S10    .7640  .2076  .1805      .028
S11    .4630  .3752  .0821      .022
S12    .2807  .7213  .0406      .026
S13    .4834  .5567  .2135      .023
S14    .2332  .9487  .1691      .030
S15    .3998  .1179  .0861      .023
S16    .7330  .9695  .0454      .026
S17    .6114  .8430  .2160      .022
S18   -.0059  .7294  .1687      .026
S19    .1415  .4423  .0840      .022
S20    .9862  .2717  .0453      .028
S21    .9053  .4274  .2156      .024
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Lillianite
Download hom/lillianite.pdf
Pinto D, Balic-Zunic T, Garavelli A, Makovicky E, Vurro F
Download cm/vol44/CM44_159.pdf
The Canadian Mineralogist 44 (2006) 159-175
Comparative crystal-structure study of Ag-free lillianite
and galenobismutite from Vulcano, Aeolian Islands, Italy
Locality: Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006072
13.567 20.655 4.1216 90 90 90 Bbmm
atom      x      y  z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1  .09079 .13373 .5 .490 .0207  .0222  .0228  .0173  .0009      0      0
Bi1  .09079 .13373 .5 .490 .0207  .0222  .0228  .0173  .0009      0      0
Pb2  .36313 .04918 .5 .491  .020  .0180  .0259  .0149  .0004      0      0
Bi2  .36313 .04918 .5 .491  .020  .0180  .0259  .0149  .0004      0      0
Pb3  .32578    .25  0      .0447  .0319  .0765  .0257      0      0      0
S1    .2368  .0953  0  .97  .027   .022   .045   .015   .012      0      0
Se1   .2368  .0953  0  .03  .027   .022   .045   .015   .012      0      0
S2        0      0 .5  .96  .022   .028   .021   .017   .003      0      0
Se2       0      0 .5  .04  .022   .028   .021   .017   .003      0      0
S3    .1836    .25 .5      .0209   .020   .021   .022      0      0      0
S4    .4550  .1654 .5  .93  .022   .023   .022   .021   .003      0      0
Se4   .4550  .1654 .5  .07  .022   .023   .022   .021   .003      0      0
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Galenobismutite
Download hom/galenobismutite.pdf
Pinto D, Balic-Zunic T, Garavelli A, Makovicky E, Vurro F
Download cm/vol44/CM44_159.pdf
The Canadian Mineralogist 44 (2006) 159-175
Comparative crystal-structure study of Ag-free lillianite
and galenobismutite from Vulcano, Aeolian Islands, Italy
Locality: Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0006073
11.815 14.593 4.0814 90 90 90 Pnam
atom      x      y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb3  .24696 .65307 .25 .75 .0261  .0336  .0243  .0204  .0076      0      0
Bi3  .24696 .65307 .25 .25 .0261  .0336  .0243  .0204  .0076      0      0
Bi1  .06791 .39037 .25   1 .0167  .0186  .0175  .0141  .0012      0      0
Bi2  .10151 .90529 .25 .75 .0204  .0234  .0266  .0113  .0008      0      0
Pb2  .10151 .90529 .25 .25 .0204  .0234  .0266  .0113  .0008      0      0
S1    .3352  .0152 .25 .95  .019   .019   .021   .017   .003      0      0
Se1   .3352  .0152 .25 .05  .019   .019   .021   .017   .003      0      0
S2    .2596  .2966 .25 .98  .014   .017   .014   .013   .003      0      0
Se2   .2596  .2966 .25 .02  .014   .017   .014   .013   .003      0      0
S3    .0560  .0931 .25 .97  .017   .015   .019   .018  -.002      0      0
Se3   .0560  .0931 .25 .03  .017   .015   .019   .018  -.002      0      0
S4    .0185  .7125 .25 .97  .015   .017   .015   .014  -.003      0      0
Se4   .0185  .7125 .25 .03  .015   .017   .015   .014  -.003      0      0
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Kirkiite
Download hom/kirkiite.pdf
Makovicky E, Balic-Zunic T, Karanovic L, Poleti D
Download cm/vol44/CM44_177.pdf
The Canadian Mineralogist 44 (2006) 177-188
The crystal structure of kirkiite, Pb10Bi3As3S19
Locality: lead-zinc deposit of Aghios Philippos, near Kirki, in Thrace, Greece
_database_code_amcsd 0006074
8.621 26.03 8.810 90 119.21 90 P2_1/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)
Pbl  .7400  .0026 .2340     .033   .032   .025   .049   .003   .025   .003
Pb2  .5833  .1225 .4235     .034   .039   .029   .043   .004   .026  -.002
Pb3  .0702 .12613 .9000     .027   .014   .023   .038   .003   .006   .001
Pb4  .5736 .12606 .9023 .75 .029   .017   .021   .040  -.003   .007   .003
Bi4  .5736 .12606 .9023 .25 .029   .017   .021   .040  -.003   .007   .003
Pb5   .934    .25 .1162     .045   .056   .026   .068      0   .042      0
Pb6   .906    .25 .5696  .5 .029   .009   .027   .027      0  -.011      0
Bi6   .906    .25 .5696  .5 .029   .009   .027   .027      0  -.011      0
Pb7   .406    .25  .567     .038   .011   .034   .043      0  -.008      0
Bi1   .241  .0021  .239 .58 .010
As1   .277  -.004  .259 .42 .014
As2   .074  .1200  .416     .014
As3   .408  .2805  .073 .50 .019
Sl    .412  .0621  .044     .012
S2    .868  .0557  .016     .046
S3    .469  .0548  .623     .019
S4    .897  .0539  .615     .025
S5    .830  .1649  .292     .032
S6    .213  .1649  .281     .023
S7    .739  .1811  .719     .037
S8    .207  .1638  .669     .033
S9    .548    .25  .944     .014
S10    .12    .25  .930      .09
S11   .548    .25  .343     .036
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Galenobismutite
Download hom/galenobismutite.pdf
Pinto D, Balic-Zunic T, Bonaccorsi E, Borodaev Y S, Garavelli A, Garbarino C,
Makovicky E, Mozgova N N, Vurro F
Download cm/vol44/CM44_443.pdf
The Canadian Mineralogist 44 (2006) 443-457
Rare sulfosalts from Vulcano, Aeolian Islands, Italy. VII. Cl-bearing galenobismutite
Locality: Vulcano, Aeolian Islands, Italy
Sample: FF-1991a
_database_code_amcsd 0006084
11.832 14.640 4.0817 90 90 90 Pnam
atom      x      y   z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
PbM3 .24859 .65368 .25      .0301  .0349  .0233  .0322  .0101      0      0
BiM1 .06735 .38982 .25      .0201  .0207  .0177  .0220  .0018      0      0
BiM2 .10188 .90348 .25  .85 .0268  .0308  .0148  .0349 -.0020      0      0
PbM2 .10188 .90348 .25  .14 .0268  .0308  .0148  .0349 -.0020      0      0
S1   .33714 .01493 .25 .895  .022   .024   .019   .023   .003      0      0
Se1  .33714 .01493 .25 .063  .022   .024   .019   .023   .003      0      0
Cl1  .33714 .01493 .25 .042  .022   .024   .019   .023   .003      0      0
S2    .2592 .29667 .25 .958 .0157   .018   .012   .018   .001      0      0
Cl2   .2592 .29667 .25 .042 .0157   .018   .012   .018   .001      0      0
S3    .0564  .0931 .25 .945  .019   .020   .017   .019   .001      0      0
Se3   .0564  .0931 .25 .013  .019   .020   .017   .019   .001      0      0
Cl3   .0564  .0931 .25 .042  .019   .020   .017   .019   .001      0      0
S4    .0177  .7120 .25 .940  .017   .018   .014   .020  -.004      0      0
Se4   .0177  .7120 .25 .018  .017   .018   .014   .020  -.004      0      0
Cl4   .0177  .7120 .25 .042  .017   .018   .014   .020  -.004      0      0
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Galenobismutite
Download hom/galenobismutite.pdf
Pinto D, Balic-Zunic T, Bonaccorsi E, Borodaev Y S, Garavelli A, Garbarino C,
Makovicky E, Mozgova N N, Vurro F
Download cm/vol44/CM44_443.pdf
The Canadian Mineralogist 44 (2006) 443-457
Rare sulfosalts from Vulcano, Aeolian Islands, Italy. VII. Cl-bearing galenobismutite
Locality: Vulcano, Aeolian Islands, Italy
Sample: FF-1991b
_database_code_amcsd 0006085
11.846 14.667 4.085 90 90 90 Pnam
atom      x      y   z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
PbM3 .24865 .65379 .25      .0383  .0446  .0374  .0330  .0102      0      0
BiM1 .06725 .38979 .25      .0273  .0284  .0263  .0271  .0022      0      0
BiM2 .10207 .90320 .25  .82 .0354  .0410  .0400  .0252 -.0023      0      0
PbM2 .10207 .90320 .25  .15 .0354  .0410  .0400  .0252 -.0023      0      0
S1    .3375  .0150 .25 .900  .028   .031   .027   .025   .001      0      0
Se1   .3375  .0150 .25 .095  .028   .031   .027   .025   .001      0      0
Cl1   .3375  .0150 .25  .05  .028   .031   .027   .025   .001      0      0
S2    .2592  .2966 .25 .907  .020   .020   .021   .018 -.0007      0      0
Se2   .2592  .2966 .25 .043  .020   .020   .021   .018 -.0007      0      0
Cl2   .2592  .2966 .25  .05  .020   .020   .021   .018 -.0007      0      0
S3    .0569  .0929 .25 .891  .025   .024   .022   .029   .001      0      0
Se3   .0569  .0929 .25 .059  .025   .024   .022   .029   .001      0      0
Cl3   .0569  .0929 .25  .05  .025   .024   .022   .029   .001      0      0
S4    .0181  .7120 .25 .886  .023   .027   .021   .022  -.002      0      0
Se4   .0181  .7120 .25 .064  .023   .027   .021   .022  -.002      0      0
Cl4   .0181  .7120 .25  .05  .023   .027   .021   .022  -.002      0      0
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Jagueite
 
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol44/CM44_497.pdf
The Canadian Mineralogist 44 (2006) 497-505
The crystal structures of jagueite, Cu2Pd3Se4, and chrisstanleyite, Ag2Pd3Se4
Locality: El Chire, La Rioja, Argentina
_database_code_amcsd 0006089
5.672 9.909 6.264 90 115.40 90 P2_1/c
atom     x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu   .6183 .1929 -.0172 .95 .0278  .0200  .0249   .037 -.0023  .0104 -.0039
Ag   .6183 .1929 -.0172 .05 .0278  .0200  .0249   .037 -.0023  .0104 -.0039
Pd1      0     0      0     .0168  .0136  .0169  .0184 -.0012  .0055  .0001
Pd2  .2585 .1270  .5001     .0184  .0169  .0179  .0179  .0014  .0052  .0005
Se1  .4685 .0546  .2418     .0185  .0144  .0201  .0197  .0018  .0062  .0005
Se2  .0159 .1860  .7362     .0185  .0193  .0171  .0188 -.0022  .0078 -.0001
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Chrisstanleyite
Download hom/chrisstanleyite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol44/CM44_497.pdf
The Canadian Mineralogist 44 (2006) 497-505
The crystal structures of jagueite, Cu2Pd3Se4, and chrisstanleyite, Ag2Pd3Se4
Locality: El Chire, La Rioja, Argentina
_database_code_amcsd 0006090
5.676 10.342 6.341 90 114.996 90 P2_1/c
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ag   .6298 .1964 .9789 .796 .0115
Cu    .645  .189  .041  .20 .0115
Pd1      0     0     0      .0069  .0085   .001   .012 -.0013  .0052  .0013
Pd2  .2649 .1271 .5071      .0071  .0099   .002   .012  .0010  .0070  .0003
Se1  .4645 .0500 .2518      .0080  .0081   .005   .011  .0017  .0046  .0017
Se2  .0445 .1836 .7593      .0081  .0130   .002   .012 -.0029  .0084  .0002
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Byrudite
 
Raade G, Balic-Zunic T
Download cm/vol44/CM44_1147.pdf
The Canadian Mineralogist 44 (2006) 1147-1158
The crystal structure of (Be,_)(V,Ti)3O6, a mineral related to kyzylkumite
Locality: Byrud farm, Eidsvoll, Akershus, South Norway
_database_code_amcsd 0006110
9.982 8.502 4.5480 90 90 90 Pnma
atom      x      y      z occ  Uiso
Be    .2803    .75  .0751 .84  .013
V1   .40497    .25 .00773  .5 .0073
Ti1  .40497    .25 .00773  .5 .0073
V2   .12914 .43081 .00440  .5 .0070
Ti2  .12914 .43081 .00440  .5 .0070
O1    .2204    .25  .2255     .0066
O2    .4336    .75  .2396     .0089
O3    .4650  .4147  .2669     .0087
O4    .2064  .5951  .2511     .0093
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Kudriavite
 
Balic-Zunic T, Makovicky E
Download cm/vol45/CM45_437.pdf
The Canadian Mineralogist 45 (2007) 437-443
The crystal structure of kudriavite, (Cd,Pb)Bi2S4
_database_code_amcsd 0006143
13.095 4.0032 14.711 90 115.59 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)
Cd4      .5 .5     .5      .0183  .0151  .0163  .0206      0  .0050      0
Pb2  .21088  0 .35684      .0269  .0265  .0189  .0351      0  .0131      0
Bi1  .34837 .5 .13540      .0205  .0206  .0170  .0223      0  .0076      0
Bi2*   .219  0   .366  .47 .0183   .013  .0194   .014      0  -.003      0
Pb2*   .203  0   .348  .53  .023   .020  .0186   .024      0   .003      0
Bi3      .5  0      0 .603 .0205  .0183  .0150  .0281      0  .0100      0
In3      .5  0      0 .397 .0205  .0183  .0150  .0281      0  .0100      0
Bi3*     .5  0      0  .63 .0178   .007   .015   .028      0   .005      0
In3*   .519  0   .008 .187  .017   .007   .015   .028      0   .005      0
S1    .5036  0  .1882  .95 .0191   .015   .015   .022      0   .003      0
Se1   .5036  0  .1882  .05 .0191   .015   .015   .022      0   .003      0
S2    .1633  0  .0603  .95 .0212   .018   .018   .026      0   .007      0
Se2   .1633  0  .0603  .05 .0212   .018   .018   .026      0   .007      0
S3    .3337 .5  .3213  .95 .0216   .026   .019   .022      0   .012      0
Se3   .3337 .5  .3213  .05 .0216   .026   .019   .022      0   .012      0
S4    .1215 .5  .4590  .95 .0174   .019   .016   .018      0   .008      0
Se4   .1215 .5  .4590  .05 .0174   .019   .016   .018      0   .008      0
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Cupromakovickyite
 
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol46/CM46_515.pdf
The Canadian Mineralogist 46 (2008) 515-523
What is the reason for the doubled unit-cell volumes of
copper-lead-rich pavonite homologues? The crystal structures of
cupromakovickyite and makovickyite
Locality: Baita Bihor, Romania
_database_code_amcsd 0006187
13.405 4.016 29.949 90 99.989 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)
Bi1   .34910  0 .46675 .834 .0211  .0187  .0222  .0218      0  .0020      0
Ag1   .34910  0 .46675 .166 .0211  .0187  .0222  .0218      0  .0020      0
Bi2   .44698 .5 .09518      .0179  .0197  .0209  .0133      0  .0033      0
Bi3   .64982  0 .03264 .812 .0217  .0179  .0215  .0254      0  .0028      0
Ag3   .64982  0 .03264 .188 .0217  .0179  .0215  .0254      0  .0028      0
Bi4   .55023 .5 .40700 .834 .0204  .0207  .0232  .0170      0  .0029      0
Ag4   .55023 .5 .40700 .166 .0204  .0207  .0232  .0170      0  .0029      0
Bi5   .23915  0 .19489      .0207  .0154  .0266  .0179      0 -.0029      0
Pb    .74078  0 .32562      .0317  .0354  .0229  .0393      0  .0131      0
Cu1  -.01975 .5 .21158      .0310   .017   .033   .040      0  -.005      0
Cu2   .45067 .5 .27437      .0288   .021   .022   .040      0  -.006      0
S1        .5 .5      0       .021   .023   .023   .015      0 -.0004      0
S2    .40887  0 .38753       .018   .014   .020   .017      0 -.0009      0
S3    .29366  0 .06067       .025   .021   .019   .035      0  .0003      0
S4    .20840 .5 .43626       .024   .013   .016   .038      0   .005      0
S5    .59356  0 .11343       .016   .017   .013   .015      0  -.011      0
S6        .5 .5     .5       .023   .025   .021   .019      0  -.003      0
S7    .14852 .5 .23335      .0134   .008   .017   .015      0   .002      0
S8    .40537 .5 .17803      .0168   .019   .018  .0152      0   .008      0
S9    .36457  0 .27147      .0123   .012   .015   .010      0   .002      0
S10   .59796 .5 .32498      .0153   .013   .019   .015      0   .004      0
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Makovickyite
Download hom/makovickyite.pdf
Topa D, Makovicky E, Balic-Zunic T
Download cm/vol46/CM46_515.pdf
The Canadian Mineralogist 46 (2008) 515-523
What is the reason for the doubled unit-cell volumes of
copper-lead-rich pavonite homologues? The crystal structures of
cupromakovickyite and makovickyite
Locality: Felbertal, Austria
_database_code_amcsd 0006188
13.239 4.0547 14.667 90 99.397 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)
Cu1      .5 .189     .5 .384  .068   .020    .14   .043      0  .0002      0
Cu2  -.0168   .0  .4448 .147  .070   .032    .09    .09      0   .006      0
Ag       .5   .0     .5 .280  .092    .10   .048    .10      0    .07      0
Bi1  .15070   .0 .06591 .800 .0270  .0248  .0273  .0285      0  .0038      0
Ag1  .15070   .0 .06591 .200 .0270  .0248  .0273  .0285      0  .0038      0
Bi2  .44756   .0 .19061      .0277  .0287  .0292  .0252      0  .0041      0
Bi3  .24868   .0 .62393      .0311  .0342  .0325  .0240      0  .0025      0
S1       .5   .0      0      .0246   .028   .028   .017      0  .0008      0
S2   .09017   .0 .22856      .0261   .023   .030   .024      0  .0008      0
S3   .14326   .0 .45866      .0229   .022   .027   .018      0  .0006      0
S4   .20751   .0 .87555      .0327   .024   .024   .047      0  .0032      0
S5   .39748   .0 .35899      .0283   .033   .026   .029      0   .014      0
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Berthierite
Download hom/berthierite.pdf
Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 0.0001 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019205
11.4164 14.1705 3.7632 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3167 .3340 .25  .014
Sb1  .14445 .0631 .25  .016
Sb2  .03889 .3862 .75  .016
S1    .1957 .2694 .75  .014
S2    .4218 .1849 .25 .0137
S3    .2233 .4935 .25  .016
S4    .4507 .4053 .75  .014
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Berthierite
Download hom/berthierite.pdf
Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 1.41 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019206
11.2796 13.9181 3.7359 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3166 .3339 .25  .016
Sb1   .1440 .0668 .25  .013
Sb2   .0387 .3894 .75  .016
S1    .1941  .268 .75  .012
S2    .4203  .181 .25  .015
S3    .2221  .494 .25  .013
S4    .4511  .404 .75  .014
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Berthierite
Download hom/berthierite.pdf
Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 2.63 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019207
11.1825 13.7530 3.7359 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3169 .3338 .25 .0139
Sb1   .1439 .0694 .25 .0164
Sb2   .0389 .3914 .75 .0128
S1    .1948  .269 .75  .014
S2    .4198  .180 .25  .012
S3    .2224  .494 .25  .012
S4    .4522  .403 .75  .012
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Berthierite
Download hom/berthierite.pdf
Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 3.72 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019208
11.1063 13.6291 3.7249 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3172 .3338 .25  .014
Sb1   .1436 .0715 .25  .011
Sb2   .0388 .3926 .75  .010
S1    .1950 .2668 .75 .0111
S2    .4193 .1804 .25  .011
S3    .2223 .4945 .25  .010
S4    .4515 .4032 .75  .012
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Berthierite
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Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 4.89 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019209
11.0340 13.5152 3.7136 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3172 .3341 .25  .014
Sb1  .14339 .0736 .25  .011
Sb2  .03891 .3936 .75  .011
S1    .1944  .268 .75  .012
S2    .4194  .182 .25  .014
S3    .2208  .494 .25  .012
S4    .4520  .403 .75  .011
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Berthierite
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Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 6.62 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019210
10.9404 13.3719 3.6973 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3174 .3343 .25 .0129
Sb1   .1430 .0754 .25 .0135
Sb2   .0392 .3953 .75 .0117
S1    .1944  .266 .75  .013
S2    .4194  .180 .25  .013
S3    .2211  .496 .25  .012
S4    .4520  .404 .75  .011
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Berthierite
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Periotto B, Balic-Zunic T, Nestola F
 
The Canadian Mineralogist 50 (2012) 201-218
The role of the Sb3+ lone-electron pairs and Fe2+ coordination in
the high-pressure behavior of berthierite
Note: P = 7.41 GPa
Locality: hydro-thermal vein-type deposit of Herja in
the Baia Mare metallogenic area, Romania
_database_code_amcsd 0019211
10.9015 13.3136 3.6900 90 90 90 Pnam
atom      x     y   z  Uiso
Fe    .3176 .3341 .25  .014
Sb1  .14293 .0769 .25  .011
Sb2  .03937 .3962 .75  .012
S1    .1945 .2652 .75 .0106
S2    .4194 .1803 .25 .0104
S3    .2205 .4968 .25  .010
S4    .4519 .4033 .75  .010
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Prehnite
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Balic-Zunic T, Scavnicar S, Molin G
 
European Journal of Mineralogy 2 (1990) 731-734
Crystal structure of prehnite from Komiza
Locality: Komiza
_database_code_amcsd 0006388
4.646 5.491 18.52 90 90 90 P2cm
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca       0 .7601 .1507      1.9  .0290  .0132  .0291  .0004      0  .0010
Si1   .799    .5     0      1.6  .0250  .0090  .0260      0      0  .0010
Si2   .490 .2509 .1302      1.6  .0225  .0109  .0281  .0005  .0030      0
Al1   .179     0     0      1.7  .0230  .0100  .0310      0      0  .0010
Al2  -.002 .2628   .25 .83  1.8  .0230  .0120  .0320 -.0030      0      0
Fe2  -.002 .2628   .25 .17  1.8  .0230  .0120  .0320 -.0030      0      0
O1   -.018  .739 .0196      2.1  .0310  .0150  .0320      0 -.0040      0
O2    .611  .459 .0730      2.6  .0330  .0180  .0470  .0020 -.0010      0
O3    .350  .032 .0825      1.4  .0160  .0130  .0230 -.0010 -.0050 -.0030
O4    .245  .392 .1758      1.3  .0170  .0160  .0160  .0030  .0060  .0010
O5    .745  .130 .1766      2.7  .0400  .0090  .0550      0  .0070 -.0040
OH1   .206  .960   .25      2.0  .0350  .0180  .0220 -.0040      0      0
OH2   .790  .565   .25      1.7  .0220  .0020  .0410  .0030      0      0
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Dorallcharite
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Balic-Zunic T, Moelo Y, Loncar Z, Micheelsen H
 
European Journal of Mineralogy 6 (1994) 255-263
Dorallcharite, Tl0.8K0.2Fe3(SO4)2(OH)6, a new
member of the jarosite-alunite family
_database_code_amcsd 0006535
7.3301 7.3301 17.6631 90 90 120 R-3m
atom     x      y     z occ Biso
Tl       0      0     0 .80  4.6
K        0      0     0 .20  4.6
Fe       0     .5    .5      4.4
S        0      0 .3104      4.7
O1       0      0  .389      2.2
O2    .228  -.228  .938      5.7
OH   .1372 -.1372 .1344      3.4
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Felbertalite
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Topa D, Makovicky E, Balic-Zunic T, Berlepsch P
 
European Journal of Mineralogy 12 (2000) 825-833
The crystal structure of Cu2Pb6Bi8S19
_database_code_amcsd 0006838
27.637 4.0499 20.741 90 131.258 90 C2/m
atom       x  y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu    .03853 .5 .09196 .0290  .0297  .0292  .0304      0  .0208      0
Pb1   .19107 .5 .21713 .0296  .0310  .0259  .0411      0  .0276      0
Pb2   .39771 .5 .40815 .0254  .0311  .0239  .0289      0  .0231      0
Pb3  -.00530 .5 .34865 .0211  .0267  .0176  .0256      0  .0201      0
Bi1   .29875  0 .46284 .0183  .0225  .0147  .0220      0  .0166      0
Bi2   .09694  0 .29559 .0162  .0227  .0153  .0174      0  .0162      0
Bi3   .39977 .5 .04582 .0227  .0292  .0185  .0332      0  .0260      0
Bi4   .27538 .5 .10214 .0223  .0268  .0225  .0241      0  .0196      0
S1         0 .5     .5 .0177  .0269  .0168  .0146      0  .0158      0
S2    .00539 .5 .22587 .0186  .0214  .0218  .0196      0  .0166      0
S3    .10170  0 .45155 .0201  .0278  .0193  .0191      0  .0179      0
S4    .08753  0 .16298 .0146  .0237  .0111  .0200      0  .0190      0
S5    .07096 .5 .00742 .0171  .0250  .0172  .0222      0  .0213      0
S6    .19820 .5 .37247 .0233  .0238  .0206  .0241      0  .0151      0
S7    .20987  0 .11473 .0181  .0307  .0150  .0217      0  .0229      0
S8    .29744  0 .33258 .0188  .0266  .0127  .0210      0  .0173      0
S9    .40665 .5 .27651 .0290  .0326  .0224  .0211      0  .0131      0
S10   .32686  0 .06533 .0144  .0166  .0165  .0176      0  .0145      0
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SnGeS3
 
Sejkora J, Berlepsch P, Makovicky E, Balic-Zunic T
 
European Journal of Mineralogy 13 (2001) 791-800
Natural SnGeS3 from Radvanice near Trutnov (Czech Republic):
its description, crystal structure refinement and solid solution with PbGeS3
Locality: Radvanice near Trutnov, Czech Republic
_database_code_amcsd 0006896
7.2704 10.197 6.8463 90 105.34 90 P2_1/c
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sn1  .87533 .08152 .22624 .0258  .0228  .0288  .0245  .0022  .0039  .0036
Ge1  .31887 .20837 .49671 .0159  .0177  .0155  .0152  .0000  .0054  .0002
S1    .2241  .0054  .4132 .0170  .0165  .0130  .0211  .0004  .0042  .0013
S2    .5126  .2158  .8144 .0189  .0140  .0295  .0134  .0021  .0038 -.0041
S3    .9481  .8217  .0809 .0185  .0191  .0171  .0193 -.0049  .0052  .0006
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Kirkiite
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Pinto D, Balic-Zunic T, Garavelli A, Garbarino C, Makovicky E, Vurro F
 
European Journal of Mineralogy 18 (2006) 393-401
First occurrence of close-to-ideal kirkiite at Vulcano (Aeolian Islands,
Italy): chemical data and single-crystal X-ray study
Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
_database_code_amcsd 0007156
8.700 26.237 8.774 90 119.653 90 P2_1/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)
Pb1   .7436 .00104 .2356     .0235   .018   .019   .022   .000   .002  -.002
Pb2   .5920 .12483 .4267     .0251   .024   .025   .025   .002   .011  -.002
Pb3  .07648 .12617 .9032     .0227   .028   .021   .023   .002   .016   .002
Pb4   .5851 .12619 .9084     .0187   .023   .018   .020  -.002   .015   .001
Pb5   .9312    .25 .1088      .039   .033   .034   .047      0   .016      0
Pb6   .9231    .25 .5758      .024   .045   .020   .026      0   .031      0
Pb7   .4070    .25 .5679      .039   .068   .030   .037      0   .040      0
Bi1   .2555 .00031 .2459     .0256   .019   .025   .026  -.002   .004   .001
As2    .081  .1217 .4148      .016
As3    .417  .2805  .079  .5  .012
S1     .429  .0624  .063      .021
S2     .884  .0570  .033      .015
S3     .457  .0563  .613      .015
S4     .894  .0552  .606      .012
S5     .828  .1646  .292      .011
S6     .210  .1653  .287      .014
S7     .748  .1813  .738      .019
S8     .207  .1648  .672      .017
S9     .557    .25  .940      .007
S10    .147    .25  .946      .023
S11    .543    .25  .343      .044
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 0.0001 GPa
_database_code_amcsd 0008825
11.299 3.8313 11.227 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0290 .25 .6738 .0180
Sb2  .3503 .25 .4641 .0218
S1   .0493 .25 .1226 .0150
S2   .3745 .25 .0612 .0152
S3   .2077 .25 .8071 .0154
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 1.115 GPa
_database_code_amcsd 0008826
11.098 3.8232 11.091 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0250 .25 .6740 .0146
Sb2  .3468 .25 .4638 .0212
S1   .0529 .25 .1236 .0102
S2   .3767 .25 .0615 .0120
S3   .2098 .25 .8068 .0164
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 1.591 GPa
_database_code_amcsd 0008827
11.044 3.8124 11.043 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0242 .25 .6741 .0177
Sb2  .3467 .25 .4636 .0157
S1   .0515 .25 .1246 .0115
S2   .3775 .25 .0612 .0140
S3   .2123 .25 .8066 .0143
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 2.118 GPa
_database_code_amcsd 0008828
10.959 3.8060 10.983 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0223 .25 .6740 .0151
Sb2  .3458 .25 .4636 .0121
S1   .0506 .25 .1254 .0113
S2   .3736 .25 .0607 .0130
S3   .2113 .25 .8056 .0134
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 3.235 GPa
_database_code_amcsd 0008829
10.836 3.7919 10.884 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0193 .25 .6740 .0103
Sb2  .3430 .25 .4634 .0160
S1   .0526 .25 .1258 .0100
S2   .3736 .25 .0605 .0121
S3   .2152 .25 .8037 .0131
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 7.406 GPa
_database_code_amcsd 0008830
10.529 3.7458 10.604 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0119 .25 .6735 .0154
Sb2  .3389 .25 .4632 .0175
S1   .0510 .25 .1270 .0068
S2   .3709 .25 .0606 .0140
S3   .2208 .25 .7994 .0125
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Stibnite
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Lundegaard L F, Miletich R, Balic-Zunic T, Makovicky E
 
Physics and Chemistry of Minerals 30 (2003) 463-468
Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
Sample: Romania, P = 7.832 GPa
_database_code_amcsd 0008831
10.508 3.7409 10.579 90 90 90 Pnma
atom     x   y     z  Uiso
Sb1  .0120 .25 .6734 .0159
Sb2  .3376 .25 .4631 .0167
S1   .0524 .25 .1271 .0108
S2   .3715 .25 .0601 .0125
S3   .2185 .25 .7992 .0129
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Bismuthinite
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Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity
of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = .0001 GPa
_database_code_amcsd 0009004
11.269 3.9717 11.129 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0164 .25 .6745 .0204
Bi2  .3406 .25 .4661 .0210
S1   .0494 .25 .1311  .019
S2   .3773 .25 .0604  .022
S3   .2165 .25 .8069  .019
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Bismuthinite
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Lundegaard L F, Makovicky E, Boffa Ballaran T, Balic-Zunic T
 
Physics and Chemistry of Minerals 32 (2005) 578-584
Crystal structure and cation lone electron pair activity of Bi2S3 between 0 and 10 GPa
Locality: synthetic
Sample: P = .97 GPa
_database_code_amcsd 0009005
11.136 3.9574 11.035 90 90 90 Pnma
atom     x   y     z  Uiso
Bi1  .0123 .25 .6746 .0192
Bi2  .3381 .25 .4658 .0223
S1   .0503 .25 .1266  .014
S2   .3742 .25 .0603  .016
S3   .2171 .25 .8062  .018
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