American Mineralogist Crystal Structure Database

3 matching records for this search.

Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Locality: Majuba Hill, Nevada, USA
_database_code_amcsd 0020147
3.0113 14.259 14.932 90 90 90 Pmn2_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)
Cu1    0  .1379  .2337     .0170  .0096  .0332  .0082      0      0  .0020
Cu2   .5 -.2549  .0515     .0244  .0228  .0326  .0176      0      0 -.0008
Cu3    0 -.3268  .8733     .0222  .0150  .0334  .0183      0      0  .0016
Cu4   .5  .0716  .0548     .0242  .0135   .051  .0082      0      0 -.0035
Cu5    0 -.2118  .2232  .5  .048   .070   .047   .026      0      0  -.004
Cu6    0  .0423 -.1297  .5 .0180   .025   .028   .001      0      0  -.002
As1    0 -.1059  .1853  .5 .0257   .029   .030   .018      0      0  -.004
As2    0 -.0780 -.0789  .5 .0154   .012   .022   .012      0      0  -.001
O1    .5  .1721  .1517      .016
O2     0 -.0875 -.1905      .025
O3     0  .0064  .1356      .029
O4     0 -.1956 -.0236      .044
O5    .5 -.3575 -.0423      .026
O6    .5 -.1605  .1511      .033
O7     0  -.298   .119      .084
O8    .5 -.0191 -.0467      .029
O9     0 -.1060  .3002      .044
O10    0  .2927  .2970      .017
O11    0   .142  -.020      .087
Wat1   0   .396   .061      .129
Wat2   0  -.500   .830      .109
Wat3   0  -.503   .177       .17
Wat4   0  -.316   .310      .150
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Locality: Cap Garonne, Var, France
_database_code_amcsd 0020148
3.0088 14.212 14.890 90 90 90 Pmn2_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)
Cu1    0  .1382  .2329     .0322   .019   .062   .015      0      0   .006
Cu2   .5 -.2571  .0528     .0410   .043   .052   .028      0      0  -.005
Cu3    0 -.3280  .8717     .0380   .025   .074   .015      0      0  -.001
Cu4   .5  .0714  .0559     .0431   .023   .090   .016      0      0   .000
Cu5    0 -.2135  .2260  .5  .062   .072   .073   .041      0      0   .006
Cu6    0  .0401 -.1313  .5  .051   .064   .072   .016      0      0  -.023
As1    0 -.1062  .1873  .5  .043   .037   .074   .019      0      0  -.007
As2    0 -.0777 -.0768  .5  .031   .038   .035   .019      0      0  -.003
O1    .5   .164   .147      .037
O2     0  -.085  -.186      .032
O3     0   .014   .129      .036
O4     0  -.187  -.019      .073
O5    .5 -.3589 -.0478      .017
O6    .5  -.168   .148      .053
O7     0  -.309   .121      .082
O8    .5  -.021  -.049      .031
O9     0  -.107   .303      .070
O10    0   .294   .298      .039
O11A   0   .185  -.040 .15   .08
O11B   0   .115  -.020 .85  .085
Wat1   0  -.320   .335  .5   .12
Wat2   0   .393   .051  .5  .036
Wat3   0  -.501   .823 .15  .044
Wat4A  0  -.377   .146 .15   .06
Wat4B  0  -.482   .163 .35   .03
Wat5  .5  -.453  -.120  .5  .034
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Parnauite
Download hom/parnauite.pdf
Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G
 
European Journal of Mineralogy 25 (2013) 693-704
The crystal structure of parnauite: a copper arsenate-sulphate
with translational disorder of structural rods
Note: theoretical data
_database_code_amcsd 0020149
6.02 13.99 15.42 90 90 90.01 P2_1
atom      x     y     z occ
As1   .8750 .8941 .1856
As2   .8750 .9220 .9215
Cu1   .8750 .1382 .2334
Cu2   .1250 .7450 .0516
Cu3   .8750 .6733 .8732
Cu4   .1250 .0716 .0551  .5
Cu5   .3750 .7884 .2232
Cu6   .3750 .0429 .8701
Cu1a  .3750 .1382 .2334
Cu2a  .6250 .7450 .0516  .5
Cu3a  .3750 .6733 .8732
Cu4a  .6250 .0716 .0551
O1    .1250 .1717 .1526
O2    .8750 .9121 .8114
O3    .8750 .0081 .1330
O4    .8750 .8082 .9732
O5    .1250 .6438 .9568
O6    .1250 .8391 .1482
O7    .8750 .6960 .1210  .5
O8    .1250 .9784 .9534
O9    .8750 .8931 .3025
O10   .8750 .2934 .2978
O11   .8750 .1410 .9810  .5
O12   .6250 .5500 .0700  .5
O13   .6250 .2950 .0350  .5
O1a   .6250 .1717 .1526
O2a   .3750 .9121 .8114
O3a   .3750 .0081 .1330
O4a   .3750 .8082 .9732
O5a   .6250 .6438 .9568
O6a   .6250 .8391 .1482
O7a   .3750 .6960 .1210  .5
O7ab  .4250 .6800 .1000  .5
O7b   .8300 .6800 .1000
O8a   .6250 .9784 .9534
O9a   .3750 .8931 .3025
O10a  .3750 .2934 .2978
O11a  .3750 .1410 .9810  .5
O11ab .4250 .1450 .0300  .5
O11b  .8250 .1450 .0300  .5
OW1   .1250 .3980 .0580
OW2   .8750 .5050 .8360
OW3   .1250 .4980 .1720
OW4   .8750 .6838 .3103
OW1a  .6250 .3980 .0580 .5
OW2a  .3750 .5050 .8360
OW3a  .6250 .4980 .1720 .5
OW4a  .3750 .6838 .3103
S1    .6250 .6500 .0550 .5
S2    .6250 .1950 .0580 .5
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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