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Parnauite |
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Mills S J, Kampf A R, McDonald A M, Bindi L, Christy A G, Kolitsch U, Favreau G |
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European Journal of Mineralogy 25 (2013) 693-704 |
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The crystal structure of parnauite: a copper arsenate-sulphate |
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with translational disorder of structural rods |
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Locality: Majuba Hill, Nevada, USA |
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_database_code_amcsd 0020147 |
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3.0113 14.259 14.932 90 90 90 Pmn2_1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu1 0 .1379 .2337 .0170 .0096 .0332 .0082 0 0 .0020 |
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Cu2 .5 -.2549 .0515 .0244 .0228 .0326 .0176 0 0 -.0008 |
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Cu3 0 -.3268 .8733 .0222 .0150 .0334 .0183 0 0 .0016 |
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Cu4 .5 .0716 .0548 .0242 .0135 .051 .0082 0 0 -.0035 |
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Cu5 0 -.2118 .2232 .5 .048 .070 .047 .026 0 0 -.004 |
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Cu6 0 .0423 -.1297 .5 .0180 .025 .028 .001 0 0 -.002 |
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As1 0 -.1059 .1853 .5 .0257 .029 .030 .018 0 0 -.004 |
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As2 0 -.0780 -.0789 .5 .0154 .012 .022 .012 0 0 -.001 |
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O1 .5 .1721 .1517 .016 |
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O2 0 -.0875 -.1905 .025 |
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O3 0 .0064 .1356 .029 |
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O4 0 -.1956 -.0236 .044 |
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O5 .5 -.3575 -.0423 .026 |
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O6 .5 -.1605 .1511 .033 |
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O7 0 -.298 .119 .084 |
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O8 .5 -.0191 -.0467 .029 |
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O9 0 -.1060 .3002 .044 |
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O10 0 .2927 .2970 .017 |
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O11 0 .142 -.020 .087 |
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Wat1 0 .396 .061 .129 |
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Wat2 0 -.500 .830 .109 |
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Wat3 0 -.503 .177 .17 |
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Wat4 0 -.316 .310 .150 |
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| 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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Parnauite |
|
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 |
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Locality: Cap Garonne, Var, France |
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_database_code_amcsd 0020148 |
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3.0088 14.212 14.890 90 90 90 Pmn2_1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu1 0 .1382 .2329 .0322 .019 .062 .015 0 0 .006 |
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Cu2 .5 -.2571 .0528 .0410 .043 .052 .028 0 0 -.005 |
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Cu3 0 -.3280 .8717 .0380 .025 .074 .015 0 0 -.001 |
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Cu4 .5 .0714 .0559 .0431 .023 .090 .016 0 0 .000 |
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Cu5 0 -.2135 .2260 .5 .062 .072 .073 .041 0 0 .006 |
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Cu6 0 .0401 -.1313 .5 .051 .064 .072 .016 0 0 -.023 |
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As1 0 -.1062 .1873 .5 .043 .037 .074 .019 0 0 -.007 |
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As2 0 -.0777 -.0768 .5 .031 .038 .035 .019 0 0 -.003 |
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O1 .5 .164 .147 .037 |
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O2 0 -.085 -.186 .032 |
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O3 0 .014 .129 .036 |
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O4 0 -.187 -.019 .073 |
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O5 .5 -.3589 -.0478 .017 |
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O6 .5 -.168 .148 .053 |
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O7 0 -.309 .121 .082 |
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O8 .5 -.021 -.049 .031 |
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O9 0 -.107 .303 .070 |
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O10 0 .294 .298 .039 |
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O11A 0 .185 -.040 .15 .08 |
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O11B 0 .115 -.020 .85 .085 |
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Wat1 0 -.320 .335 .5 .12 |
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Wat2 0 .393 .051 .5 .036 |
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Wat3 0 -.501 .823 .15 .044 |
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Wat4A 0 -.377 .146 .15 .06 |
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Wat4B 0 -.482 .163 .35 .03 |
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Wat5 .5 -.453 -.120 .5 .034 |
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| 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 |
|
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 |
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Note: theoretical data |
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_database_code_amcsd 0020149 |
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6.02 13.99 15.42 90 90 90.01 P2_1 |
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atom x y z occ |
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As1 .8750 .8941 .1856 |
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As2 .8750 .9220 .9215 |
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Cu1 .8750 .1382 .2334 |
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Cu2 .1250 .7450 .0516 |
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Cu3 .8750 .6733 .8732 |
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Cu4 .1250 .0716 .0551 .5 |
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Cu5 .3750 .7884 .2232 |
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Cu6 .3750 .0429 .8701 |
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Cu1a .3750 .1382 .2334 |
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Cu2a .6250 .7450 .0516 .5 |
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Cu3a .3750 .6733 .8732 |
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Cu4a .6250 .0716 .0551 |
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O1 .1250 .1717 .1526 |
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O2 .8750 .9121 .8114 |
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O3 .8750 .0081 .1330 |
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O4 .8750 .8082 .9732 |
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O5 .1250 .6438 .9568 |
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O6 .1250 .8391 .1482 |
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O7 .8750 .6960 .1210 .5 |
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O8 .1250 .9784 .9534 |
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O9 .8750 .8931 .3025 |
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O10 .8750 .2934 .2978 |
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O11 .8750 .1410 .9810 .5 |
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O12 .6250 .5500 .0700 .5 |
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O13 .6250 .2950 .0350 .5 |
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O1a .6250 .1717 .1526 |
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O2a .3750 .9121 .8114 |
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O3a .3750 .0081 .1330 |
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O4a .3750 .8082 .9732 |
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O5a .6250 .6438 .9568 |
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O6a .6250 .8391 .1482 |
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O7a .3750 .6960 .1210 .5 |
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O7ab .4250 .6800 .1000 .5 |
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O7b .8300 .6800 .1000 |
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O8a .6250 .9784 .9534 |
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O9a .3750 .8931 .3025 |
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O10a .3750 .2934 .2978 |
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O11a .3750 .1410 .9810 .5 |
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O11ab .4250 .1450 .0300 .5 |
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O11b .8250 .1450 .0300 .5 |
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OW1 .1250 .3980 .0580 |
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OW2 .8750 .5050 .8360 |
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OW3 .1250 .4980 .1720 |
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OW4 .8750 .6838 .3103 |
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OW1a .6250 .3980 .0580 .5 |
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OW2a .3750 .5050 .8360 |
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OW3a .6250 .4980 .1720 .5 |
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OW4a .3750 .6838 .3103 |
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S1 .6250 .6500 .0550 .5 |
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S2 .6250 .1950 .0580 .5 |
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| 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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