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Fluorapophyllite |
 |
Chao G Y |
 |
American Mineralogist 56 (1971) 1234-1242 |
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The refinement of the crystal structure of apophyllite II. Determination of the |
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hydrogen positions by X-ray diffraction |
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Note: O1-B23 changed to match symmetry constraints |
|
_database_code_amcsd 0000253 |
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8.965 8.965 15.767 90 90 90 P4/mnc |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .5 .007615 .007615 .004376 0 0 0 |
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Ca .1094 .2466 0 .002773 .003202 .000976 .000045 0 0 |
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Si .2256 .0865 .1900 .002285 .002039 .000959 .000033 -.000059 -.000011 |
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O1 .3631 .1369 .25 .003936 .003936 .001327 -.000631 -.000275 -.000275 |
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O2 .0846 .1891 .2178 .003412 .004489 .001965 .001246 -.000653 -.000617 |
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O3 .2636 .1026 .0923 .005001 .004314 .001135 .000055 -.000582 -.000307 |
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F 0 0 0 .002674 .002674 .002580 0 0 0 |
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O4 .2131 .4491 .0898 .008905 .004494 .001449 .000088 -.000202 -.000670 |
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H1 .4515 .1770 .0775 3.49 |
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H2 .2362 .4706 .1198 13.54 |
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| |
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Apophyllite-(KF) |
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Chao G Y |
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American Mineralogist 56 (1971) 1234-1242 |
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The refinement of the crystal structure of apophyllite II. Determination of the |
|
hydrogen positions by X-ray diffraction |
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Note: O1-B23 changed to match symmetry constraints |
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_database_code_amcsd 0000256 |
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8.965 8.965 15.767 90 90 90 P4/mnc |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 0 .5 .007615 .007615 .004376 0 0 0 |
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Ca .1094 .2466 0 .002773 .003202 .000976 .000045 0 0 |
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Si .2256 .0865 .1900 .002285 .002039 .000959 .000033 -.000059 -.000011 |
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O1 .3631 .1369 .25 .003936 .003936 .001327 -.000631 -.000275 -.000275 |
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O2 .0846 .1891 .2178 .003412 .004489 .001965 .001246 -.000653 -.000617 |
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O3 .2636 .1026 .0923 .005001 .004314 .001135 .000055 -.000582 -.000307 |
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F 0 0 0 .002674 .002674 .002580 0 0 0 |
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O4 .2131 .4491 .0898 .008905 .004494 .001449 .000088 -.000202 -.000670 |
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H1 .4515 .1770 .0775 3.49 |
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H2 .2362 .4706 .1198 13.54 |
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Carletonite |
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Chao G Y |
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American Mineralogist 57 (1972) 765-778 |
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The crystal structure of carletonite, KNa4Ca4Si8O18(CO3)4(F,OH).H2O, |
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a double-sheet silicate |
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_database_code_amcsd 0000287 |
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13.178 13.178 16.695 90 90 90 P4/mbm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si1 .0731 .2644 .4077 .965 .00102 .00124 .00080 -.00028 -.00012 -.00022 |
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Si2 .2162 .1189 .3077 .972 .00114 .00105 .00085 .00021 -.00004 .00011 |
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Al2 .2162 .1189 .3077 .028 .00114 .00105 .00085 .00021 -.00004 .00011 |
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Ca .0604 .1773 .1416 .940 .00098 .00096 .00073 -.00002 -.00002 .00000 |
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K .5 0 .2962 .882 .00291 .00291 .00227 0 0 0 |
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Na1 0 0 .2754 .923 .00138 .00138 .00153 0 0 0 |
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Na2 .1399 .6399 .1424 .905 .00247 .00247 .00179 -.00256 -.00130 .00130 |
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Na3 .2227 .2773 0 .925 .00221 .00221 .00081 -.00131 0 0 |
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C1 .2127 .0572 0 .00153 .00171 .00116 .00038 0 0 |
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C2 .1197 .3803 .1674 .00257 .00257 .00180 -.00015 .00017 -.00017 |
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O1 .1475 .1807 .3722 .00322 .00298 .00183 .00032 .00028 -.00086 |
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O2 .2718 .0308 .3559 .00246 .00207 .00156 .00002 -.00049 .00013 |
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O3 .1517 .0783 .2357 .00158 .00170 .00138 -.00008 -.00012 -.00008 |
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O4 .3072 .1928 .2776 .00216 .00216 .00122 -.00009 -.00060 .00060 |
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O5 .1251 .3749 .4020 .00234 .00234 .00177 -.00063 .00002 -.00002 |
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O6 .0509 .2358 .5 .00275 .00236 .00162 -.00069 0 0 |
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O7 .2110 .1046 .0674 .970 .00216 .00166 .00098 .00040 .00001 -.00007 |
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O8 .1834 .3166 .1360 .984 .00175 .00175 .00172 -.00091 .00070 -.00070 |
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O9 .0389 .2146 0 .969 .00154 .00449 .00086 .00045 0 0 |
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O10 .0306 .3497 .1825 .913 .00146 .00136 .00201 -.00020 .00052 -.00071 |
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Wat11 0 0 .4157 .791 .00596 .00596 .00298 0 0 0 |
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Wat12 .4452 .0548 0 .554 .01242 .01242 .00949 -.00953 0 0 |
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OH13 0 0 .1179 .59 .00164 .00164 .00149 0 0 0 |
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F13 0 0 .1179 .41 .00164 .00164 .00149 0 0 0 |
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|
| |
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Reederite-(Y) |
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Grice J D, Gault R A, Chao G Y |
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American Mineralogist 80 (1995) 1059-1064 |
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Reederite -(Y), a new sodium rare-earth mineral with a unique fluorosulfate |
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anion |
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_database_code_amcsd 0001759 |
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8.773 8.773 10.746 90 90 120 P-6 |
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atom x y z occ Uiso |
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Y 0 0 .1781 .010 |
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Na1 1/3 2/3 .1983 .018 |
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Na2 .3525 .9032 .2615 .022 |
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Na3 .6137 .9633 0 .046 |
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Na4 .4434 .1209 .5 .022 |
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Na5 0 0 .5 .024 |
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Cl 1/3 2/3 0 .270 |
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C1 .7140 .6463 0 .013 |
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C2 .3203 .2521 .6997 .013 |
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O1 .9089 .3455 .8977 .032 |
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O2 .8327 .8105 0 .022 |
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O3 .8885 .5304 .6543 .019 |
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O4 .8645 .7725 .6596 .016 |
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O5 .0460 .7481 .7901 .018 |
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O6 .1934 .4930 .5 .097 |
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S 1/3 2/3 .5 .018 |
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F 1/3 2/3 .3533 .5 .015 |
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|
| |
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Lukechangite-(Ce) |
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Grice J D, Chao G Y |
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American Mineralogist 82 (1997) 1255-1260 |
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Lukechangite-(Ce), a new rare-earth-fluorocarbonate mineral from |
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Mont Saint-Hilaire, Quebec |
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Note: U(1,2) for Na1, O1, O2 and F changed to match symmetry constraints. |
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Note: U(2,3) for O2 changed to match symmetry constraints. |
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_database_code_amcsd 0001952 |
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5.0612 5.0612 22.820 90 90 120 P6_3/mmc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Nal 1/3 2/3 .4777 .0265 .0265 .0239 .01325 0 0 |
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Na2 0 0 .25 .0276 .0276 .0083 .0138 0 0 0 |
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Ce 2/3 1/3 .35447 .0092 .0092 .0047 .0046 0 0 |
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C1 0 0 .4358 .0123 .0123 .0121 .0061 0 0 |
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C2 1/3 2/3 .3239 .0098 .0098 .0074 .0049 0 0 |
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O1 .2896 .1448 .4375 .0127 .0783 .0116 .00635 .0002 .0001 |
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O2 .18705 .3741 .3241 .0159 .0105 .0198 .00525 -.0005 -.0010 |
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F 2/3 1/3 .25 .0277 .0277 .0117 .01385 0 0 |
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|
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| |
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Petarasite |
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Ghose S, Wan C, Chao G Y |
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The Canadian Mineralogist 18 (1980) 503-509 |
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Petarasite, Na5Zr2Si6O18(Cl,OH).2H2O, a zeolite-type zirconosilicate |
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_database_code_amcsd 0005181 |
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10.7956 14.4928 6.6229 90 113.214 90 P2_1/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .53703 .11999 .94377 .010387 .003202 .021256 .002069 .007824 .002806 |
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Na2 .96816 .11801 .04734 .010159 .002535 .015116 -.001565 .004223 -.000992 |
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Na3 .75350 .25 .53730 .8 .006044 .000833 .010932 .000000 .009480 .000000 |
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Ca3 .75350 .25 .53730 .2 .006044 .000833 .010932 .000000 .009480 .000000 |
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Zr .75341 .01483 .50974 .001575 .000179 .002632 -.000035 .001449 -.000085 |
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Si1 .04177 .14185 .59651 .001803 .000214 .003509 .000087 .001283 .000028 |
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Si2 .25281 .05076 .99330 .002006 .000595 .002429 .000070 .000952 -.000057 |
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Si3 .46055 .14000 .39881 .001549 .000262 .004791 -.000122 .001449 -.000142 |
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O1 .05903 .25 .54621 .003860 .000512 .010864 .000000 .004057 .000000 |
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O2 .89046 .12341 .57443 .002667 .000869 .015453 -.000348 .003850 -.000879 |
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O3 .09220 .07970 .44176 .003073 .000678 .004994 .000817 .002111 .000482 |
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O4 .13872 .12679 .85457 .006883 .001785 .004859 .002486 .001863 .000255 |
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O5 .80161 .00514 .84919 .003962 .001524 .004049 -.001008 .002235 -.000397 |
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O6 .70604 .01230 .17083 .004267 .001345 .004454 .000765 .002856 .000000 |
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O7 .38504 .11045 .14028 .005410 .001892 .005398 -.000052 .002360 -.000765 |
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O8 .61709 .12247 .46523 .002083 .000726 .015183 .000452 .003022 .000170 |
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O9 .43210 .25 .41461 .003098 .000690 .015385 .000000 .002815 .000000 |
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O10 .39821 .08351 .54458 .003302 .000833 .007220 -.001008 .002898 -.000453 |
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Wat1 .10237 .25 .16018 .014603 .003107 .026587 .000000 .012751 .000000 |
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Wat2 .39241 .25 .82389 .010133 .001726 .019097 .000000 .008735 .000000 |
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Cl .75124 .25 .00521 .75 .008940 .002107 .029354 .000000 .006789 .000000 |
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OH1 .86880 .25 -.02220 .25 2.34 |
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OH2 .70151 .25 .11946 .12 1.98 |
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|
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Ekanite |
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Szymanski J T, Owens D R, Roberts A C, Ansell H G, Chao G Y |
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The Canadian Mineralogist 20 (1982) 65-75 |
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A mineralogical study and crystal-structure determination of |
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nonmetamict ekanite, ThCa2Si8O20 |
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Note: Changed O2-x coordinate to match reported bond lengths |
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_database_code_amcsd 0005184 |
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7.483 7.483 14.893 90 90 90 I422 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Th 0 0 0 .95 .0103 .0103 .0143 0 0 0 |
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U 0 0 0 .05 .0103 .0103 .0143 0 0 0 |
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Ca .5 0 0 .96 .0158 .0293 .0267 0 0 0 |
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Fe .5 0 0 .03 .0158 .0293 .0267 0 0 0 |
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Mn .5 0 0 .01 .0158 .0293 .0267 0 0 0 |
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Si .3335 .2540 .1479 .0160 .0147 .0220 -.0005 -.0007 -.0015 |
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O1 .2544 .4521 .1251 .0262 .0126 .0523 .0025 -.0013 .0028 |
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O2 .2124 .7124 .25 .0606 .0606 .0207 .0127 .0069 .0069 |
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O3 .2553 .1075 .0818 .0230 .0279 .0291 -.0025 -.0070 -.0081 |
|
|
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|
| |
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Gaidonnayite |
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Chao G Y |
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The Canadian Mineralogist 23 (1985) 11-15 |
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The crystal structure of gaidonnayite Na2ZrSi3O9.2H2O |
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_database_code_amcsd 0005201 |
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11.740 12.820 6.691 90 90 90 P2_1nb |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .7466 .1567 .4307 .0051 .0045 .0162 .0007 -.0019 -.0005 |
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Na2 -.0041 .3876 .3316 .0047 .0037 .0180 .0006 -.0010 -.0049 |
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Zr .2500 .0531 .1510 .0024 .0015 .0063 .0000 -.0004 .0000 |
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Si1 .2809 .2883 .3927 .0021 .0007 .0059 -.0001 -.0004 .0000 |
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Si2 .4981 .4180 .3911 .0020 .0015 .0058 -.0001 -.0005 -.0001 |
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Si3 .7144 .3918 .1501 .0020 .0015 .0051 .0001 .0004 -.0008 |
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O1 .2116 .3952 .3644 .0025 .0008 .0090 .0007 -.0003 -.0021 |
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O2 .4173 .3155 .4186 .0022 .0009 .0103 -.0012 -.0016 .0015 |
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O3 .7417 .2699 .1017 .0029 .0014 .0056 .0018 .0021 .0012 |
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O4 .2654 .2096 .2065 .0039 .0017 .0078 -.0018 .0036 .0003 |
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O5 .4225 .0194 .1562 .0023 .0014 .0107 .0012 -.0016 -.0023 |
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O6 .5759 .3940 .1960 .0022 .0035 .0060 -.0001 .0010 -.0029 |
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O7 .0743 .0706 .0898 .0015 .0023 .0067 .0002 -.0005 -.0003 |
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O8 .2398 .0361 .4583 .0027 .0012 .0006 .0003 .0011 -.0006 |
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O9 .7817 .4258 .3474 .0031 .0019 .0047 -.0011 -.0020 -.0018 |
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Wat1 .5397 .1326 .4739 .0048 .0032 .0186 .0011 -.0030 -.0032 |
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Wat2 .9558 .1991 .3821 .0060 .0035 .0118 .0026 -.0018 .0023 |
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|
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|
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Abenakiite-(Ce) |
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McDonald A M, Chao G Y, Grice J D |
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The Canadian Mineralogist 32 (1994) 843-854 |
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Abenakiite-(Ce), a new silicophosphate carbonate mineral from Mont |
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Saint-Hilaire, Quebec: description and structure determination |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
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_database_code_amcsd 0005409 |
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16.020 16.020 19.920 90 90 120 R-3 |
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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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Si .4299 .8652 .1271 .0085 .0095 .0116 .0048 .0004 .0007 |
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P .3185 .0006 .0009 .0144 .0140 .0201 .0079 .0012 .0009 |
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Na1 .3480 .3483 .1712 .0298 .0475 .0231 .0310 -.0002 -.0030 |
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Na2 .5525 .1046 .7103 .0182 .0255 .0330 .0002 .0058 -.0089 |
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Na3 1/3 2/3 .0230 .0124 .0124 .0332 .0062 0 0 |
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Na4 .2088 .7850 .7378 .0483 .0260 .0498 .0062 -.0151 .0104 |
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Na5 .1121 .2089 .0975 .0350 .0769 .0468 .0409 .0231 .0438 |
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Ce .53552 .11288 .05834 .5 .0117 .0076 .0125 .0048 .0019 .0006 |
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Nd .53552 .11288 .05834 .33 .0117 .0076 .0125 .0048 .0019 .0006 |
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La .53552 .11288 .05834 .17 .0117 .0076 .0125 .0048 .0019 .0006 |
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C .2657 .7643 .8747 .0110 .0094 .0082 -.0092 -.0029 .0016 |
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S 2/3 1/3 1/3 .0585 |
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O1 .4400 .8250 .0555 .0184 .0155 .0125 .0086 .0014 -.0006 |
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O2 .3141 .8141 .1462 .0106 .0263 .0165 .0059 .0016 .0046 |
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O3 .8377 .1914 .8014 .0237 .0249 .0175 .0182 -.0017 -.0022 |
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O4 .5001 .8052 .8433 .0604 .0336 .0241 .0323 .0033 .0019 |
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O5 .3940 .9682 .9947 .0248 .0277 .0272 .0199 -.0016 -.0049 |
|
O6 .6046 .9600 .7340 .0258 .0406 .0256 .0085 .0086 .0022 |
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O7 .6301 .9079 .9552 .0193 .0238 .0440 .0120 -.0030 -.0105 |
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O8 .7691 .0731 .9617 .0268 .0260 .0443 .0098 .0129 .0091 |
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O9 .3277 .8427 .8480 .0307 .0197 .0300 .0045 .0002 .0086 |
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O10 .4618 .7162 .9377 .0230 .0151 .0232 .0072 .0098 .0012 |
|
O11 .5774 .2456 .3374 .0588 |
|
|
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|
| |
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Phosinaite-(Ce) |
|
McDonald A M, Chao G Y |
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The Canadian Mineralogist 34 (1996) 107-114 |
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Phosinaite-(Ce) from Mont Saint-Hilaire, Quebec: New data and structure refinement |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0005482 |
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12.297 14.660 7.245 90 90 90 P22_12_1 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .3220 .8891 .3098 .0204 .0115 .0191 .0014 -.0036 -.0008 |
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Si2 .3646 .9111 .7449 .0136 .0118 .0152 .0009 .0005 .0001 |
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P1 .9736 .1255 .2295 .0138 .0198 .0229 -.0021 -.0001 -.0037 |
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P2 .3064 .6183 .7658 .0124 .0129 .0139 -.0014 -.0004 .0001 |
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Na1 .1829 .7588 .5440 .0376 .0370 .0410 .0129 .0018 .0080 |
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Na2 .0030 .3491 .2237 .0306 .0637 .0371 .0028 .0011 .0001 |
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Na3 .1714 .5 .5 .0198 .0566 .0339 0 0 0 |
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Na4 .1604 .5 0 .0278 .0390 .0393 0 0 0 |
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Na5 .8772 .5 0 .0331 .0492 .0280 0 0 0 |
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Na6 .4504 .5 0 .0258 .0296 .0289 0 0 0 |
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Na7 .3307 .6398 .2635 .0181 .0143 .0228 -.0023 .0021 -.0001 |
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Na8 .4561 .5 .5 .0306 .0394 .0247 0 0 .0014 |
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Na9 .1902 .7662 .0240 .86 .0481 .0203 .0222 -.0020 .0007 -.0015 |
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Ca9 .1902 .7662 .0240 .07 .0481 .0203 .0222 -.0020 .0007 -.0015 |
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Ca10 .4971 .7500 .5210 .92 .0181 .0166 .0224 -.0045 -.0003 -.0032 |
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Mn10 .4971 .7500 .5210 .08 .0181 .0166 .0224 -.0045 -.0003 -.0032 |
|
Ce .13955 0 0 .49 .0120 .0130 .0118 0 0 0 |
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La .13955 0 0 .32 .0120 .0130 .0118 0 0 0 |
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Th .13955 0 0 .09 .0120 .0130 .0118 0 0 0 |
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Nd .13955 0 0 .07 .0120 .0130 .0118 0 0 0 |
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Pr .13955 0 0 .02 .0120 .0130 .0118 0 0 0 |
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O1 .6492 .8390 .0896 .0275 .0305 .0186 -.0049 -.0011 -.0037 |
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O2 .8124 .1480 .7076 .0176 .0258 .0392 -.0042 .0055 .0014 |
|
O3 .6873 .0144 .7513 .0318 .0100 .0284 -.0007 -.0045 .0021 |
|
O4 .3741 .7976 .2360 .0304 .0132 .0445 .0020 .0104 -.0040 |
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O5 .1442 .3424 .7200 .0168 .0481 .0433 .0078 -.0006 -.0016 |
|
O6 .9812 .9808 .7585 .0418 .0322 .0534 -.0008 -.0122 .0086 |
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O7 .3720 .3522 .0636 .0361 .0268 .0167 .0132 .0039 -.0029 |
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O8 .0335 .1476 .0487 .0362 .0335 .0343 .0086 .0074 .0090 |
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O9 .1963 .9039 .2614 .0154 .0277 .0322 .0020 .0007 .0023 |
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O10 .4728 .8576 .7912 .0149 .0207 .0506 .0039 -.0007 .0055 |
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O11 .3962 .9789 .2514 .0216 .0132 .0392 -.0006 .0062 -.0001 |
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O12 .6704 .6152 .0359 .1335 .0338 .0214 -.0091 .0271 -.0010 |
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O13 .2610 .1058 .1330 .0366 .0255 .0582 -.0036 -.0258 .0094 |
|
O14 .9712 .3363 .8987 .0424 .0895 .0476 -.0192 .0053 .0348 |
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|
| Download AMC data (View Text File)
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|
| |
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Horvathite-(Y) |
|
Grice J D, Chao G Y |
|
The Canadian Mineralogist 35 (1997) 743-749 |
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Horvathite-(Y), rare-earth fluorocarbonate, a new mineral |
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species from Mont Saint-Hilaire, Quebec |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0005523 |
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6.959 9.170 6.301 90 90 90 Pmcn |
|
atom x y z Uiso |
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Na .25 .2175 .1711 .023 |
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Y .75 .42143 -.01305 .0092 |
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C .75 .0590 .0401 .014 |
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O1 .25 -.1856 -.1309 .019 |
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O2 .75 .4554 .3421 .026 |
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O3 .25 .0508 -.1625 .022 |
|
F .5607 .6300 .0420 .018 |
|
|
| Download AMC data (View Text File)
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|
| |
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Wurtzite-4H |
| |
Chao G Y, Gault R A |
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The Canadian Mineralogist 36 (1998) 775-778 |
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The occurence of two rare polytypes of wurtzite, 4H and 8H, |
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at Mont Saint-Hilaire, Quebec |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
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_database_code_amcsd 0005544 |
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3.8227 3.8227 12.52 90 90 120 P6_3mc |
|
atom x y z |
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Zn1 0 0 0 |
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Zn2 1/3 2/3 .25 |
|
S1 0 0 .1875 |
|
S2 1/3 2/3 .4375 |
|
|
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|
| |
|
Yoshimuraite |
|
McDonald A M, Grice J D, Chao G Y |
|
The Canadian Mineralogist 38 (2000) 649-656 |
|
The crystal structure of yoshimuraite, a layered Ba-Mn-Ti silicophosphate, |
|
with comments on five-coordinated Ti |
|
_database_code_amcsd 0005651 |
|
6.999 14.748 5.386 93.62 89.98 95.50 P-1 |
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atom x y z occ |
|
Ba1 .33664 .32839 .22065 |
|
Ba2 .82198 .39244 -.26926 |
|
Mn1 0 0 0 |
|
Mn2 .24817 -.00484 .49933 |
|
Mn3 0 .5 0 |
|
Ti .79479 .20281 .19897 .78 |
|
Fe .79479 .20281 .19897 .22 |
|
Si1 .06444 .18813 -.30518 |
|
Si2 .51303 .18517 .69546 |
|
P .71812 .52290 .25371 .46 |
|
S .71812 .52290 .25371 .34 |
|
Si .71812 .52290 .25371 .17 |
|
O1 .68966 .41905 .23644 |
|
O2 .60802 .23223 .45759 |
|
O3 -.00953 .23529 -.04731 |
|
O4 -.00825 .23654 .45609 |
|
O5 .60787 .23087 -.04905 |
|
O6 .82858 .55356 .03761 |
|
O7 .17183 .44764 .51800 |
|
O8 .48855 -.07530 .32539 |
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O9 -.22796 .08182 .18342 |
|
O10 .29597 .21492 .69743 |
|
OH11 .26219 .06656 .17306 |
|
O12 .01737 .07821 -.32642 |
|
O13 .53965 .57034 .26244 |
|
|
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|
| |
|
Natrolemoynite |
| |
McDonald A M, Chao G Y |
|
The Canadian Mineralogist 39 (2001) 1295-1306 |
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Natrolemoynite, a new hydrated sodiium zirconosilicate from Mont Saint-Hilaire, |
|
Quebec: Description and structure determination |
|
Locality: Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0005740 |
|
10.5150 16.2534 9.1029 90 105.462 90 C2/m |
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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) |
|
Na1 0 .3926 1/2 .44 .0072 .0054 .0044 .0107 0 .0004 0 |
|
K1 0 .3926 1/2 .05 .0072 .0054 .0044 .0107 0 .0004 0 |
|
Ca1 0 .3926 1/2 .01 .0072 .0054 .0044 .0107 0 .0004 0 |
|
Na2 .1801 .4296 .6210 .5 .0074 .0108 .0055 .0063 .0017 .0028 -.0016 |
|
Zr 1/4 1/4 1/2 .94 .0012 .0008 .0012 .0015 .0000 .0001 .0005 |
|
Nb 1/4 1/4 1/2 .04 .0012 .0008 .0012 .0015 .0000 .0001 .0005 |
|
Ti 1/4 1/4 1/2 .02 .0012 .0008 .0012 .0015 .0000 .0001 .0005 |
|
Si1 .26452 .09667 -.25035 .0009 .0008 .0006 .0011 .0000 .0001 .0000 |
|
Si2 .06154 .22752 .74688 .0012 .0009 .0011 .0015 .0003 .0002 -.0001 |
|
Si3 1/2 .16734 0 .0010 .0008 .0009 .0011 0 -.0001 0 |
|
O1 .1433 .1411 -.2017 .0017 .0015 .0013 .0024 .0002 .0001 .0002 |
|
O2 .1316 .2790 .6402 .0017 .0016 .0013 .0024 .0002 .0007 .0002 |
|
O3 .2294 0 -.2612 .0016 .0016 .0006 .0022 0 .0000 0 |
|
O4 .3969 .1072 -.1125 .0020 .0015 .0016 .0022 -.0002 -.0004 -.0005 |
|
O5 .0781 .2761 .9082 .0022 .0024 .0022 .0020 .0006 .0004 -.0007 |
|
O6 .2827 .1318 -.4070 .0020 .0026 .0016 .0019 .0006 .0010 .0008 |
|
O7 .0907 .2073 .3293 .0022 .0010 .0029 .0024 .0000 .0000 -.0003 |
|
Wat8 .0973 0 -.6174 .0076 .0082 .0088 .04343 0 .0011 0 |
|
Wat9 .1717 .1093 .1215 .0085 .0092 .0116 .0052 .0055 .0028 .007 |
|
Wat10 .0115 0 -.1214 .0094 .0066 .0154 .0068 0 .0032 0 |
|
Wat11 .1003 1/2 .75563 .56 .0100 |
|
|
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|
| |
|
Haineaultite |
| |
McDonald A M, Chao G Y |
|
The Canadian Mineralogist 42 (2004) 769-780 |
|
Haineaultite, a new hydrated sodium calcium titanosilicate from |
|
Mont Saint-Hilaire, Quebec: Description, structure determination and genetic implications |
|
Locality: Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0005938 |
|
7.204 23.155 6.953 90 90 90 C222 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na -.002 .1378 .2853 .63 .028 .005 .024 .054 .014 -.012 -.016 |
|
Ca .25 .25 -.011 .125 .035 .039 .053 .018 .016 0 0 |
|
Ti1 .75 .75 .4982 .40 .0140 .0220 .0127 .0101 .0088 0 0 |
|
Nb1 .75 .75 .4982 .10 .0140 .0220 .0127 .0101 .0088 0 0 |
|
Ti2 0 0 .5 .125 .034 .014 .009 .090 0 0 0 |
|
Si1 .0013 .33863 .2296 .0105 .0135 .0119 .0068 .000 -.001 .0001 |
|
Si2 .0961 .43539 .495 .50 .0122 .012 .0079 .017 -.0013 .006 -.002 |
|
O1 .186 .3064 .304 .025 .005 .044 .027 .008 .001 .016 |
|
O2 .014 .4044 .3103 .026 .046 .014 .019 -.009 .003 -.007 |
|
O3 0 .3459 0 .50 .028 .050 .028 .008 0 .010 0 |
|
O4 0 .5 .5 .25 .021 .026 .006 .031 0 0 0 |
|
O5 -.185 .3061 .291 .028 .024 .023 .039 -.002 -.005 .028 |
|
O6 .5 .7197 .5 .50 .0150 .008 .014 .023 0 -.007 0 |
|
OH7 0 .1993 0 .50 .084 .124 .069 .061 0 -.02 0 |
|
OH8 .316 .4372 .471 .50 .033 .013 .018 .06 -.002 .004 -.006 |
|
Wat9 -.069 .5 0 .50 .21 .28 .22 .14 0 0 .13 |
|
Wat10 0 0 .218 .12 .03 .03 .02 .06 .02 0 0 |
|
|
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|
| |
|
Bobtraillite |
| |
McDonald A M, Chao G Y |
|
The Canadian Mineralogist 43 (2005) 747-758 |
|
Bobtraillite, (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12*12H2O, |
|
a new mineral species from Mont Saint-Hilaire, Quebec: description, |
|
structure determination and relationship to benitoite and wadeite |
|
Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0006016 |
|
19.720 19.720 9.9788 90 90 120 P-3c1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nal .7823 .8913 .9997 .837 .028 .024 .027 .031 .012 .002 .013 |
|
Na2 .6719 .6718 .4947 .24 .048 .037 .034 .050 .001 .021 .025 |
|
Sr .43604 .56401 .50000 .916 .0140 .0126 .0124 .0152 .0049 -.0012 -.0010 |
|
Zr1 .56592 .78293 .50000 .0088 .0100 .0096 .0068 .0050 .0001 .0001 |
|
Zr2 0 0 .5 .0066 .0076 .0076 .0045 .0038 0 0 |
|
Si1 .8702 0 .75 .0118 .0108 .013 .012 .0067 .0001 .0002 |
|
Si2 .69223 .91164 .7501 .0123 .0094 .0128 .0126 .0040 .0002 .0005 |
|
Si3 .56438 .65133 .7500 .0106 .0117 .0116 .0113 .0079 -.0008 -.0005 |
|
Si4 .42971 .74333 .7500 .0095 .0089 .0104 .0104 .0058 .0003 .0002 |
|
B .4798 .4798 .75 .015 .018 .018 .010 .009 -.001 .001 |
|
O1 .4776 .7846 .6164 .0156 .018 .016 .014 .009 .006 .003 |
|
O2 .4779 .6932 .3824 .0150 .015 .016 .013 .007 -.006 -.006 |
|
O3 .6517 .8683 .6164 .026 .032 .030 .015 .016 -.009 -.008 |
|
O4 .7809 .9237 .7497 .0216 .011 .009 .041 .002 .001 .003 |
|
O5 .9999 .0885 .3860 .026 .026 .025 .027 .012 .001 .008 |
|
O6 .5585 .8674 .3870 .0158 .017 .021 .011 .011 -.001 .004 |
|
O7 .5584 .6911 .6141 .0143 .015 .015 .011 .006 .001 .003 |
|
O8 .6516 .7836 .3843 .026 .036 .028 .015 .016 .010 .001 |
|
O9 .4893 .5618 .7498 .0146 .010 .010 .020 .003 -.001 -.001 |
|
O10 .4005 .6492 .7498 .0119 .003 .003 .027 -.001 -.001 .001 |
|
O11 .6423 .6423 .75 .013 .013 .013 .017 .009 .001 -.001 |
|
O12 .7028 0 .75 .020 .009 .010 .041 .005 -.002 -.040 |
|
OH13 .4418 .4418 .6216 .025 .026 .027 .024 .015 -.006 -.007 |
|
Wat14 .7762 .9998 .0907 .058 .058 .049 .061 .023 .015 .000 |
|
|
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|
| |
|
Martinite |
| |
McDonald A M, Chao G Y |
| |
The Canadian Mineralogist 45 (2007) 1281-1292 |
|
Martinite, a new hydrated sodium calcium fluorborosilicate species from Mont |
|
Saint-Hilaire, Quebec: description, structure determination and genetic implications |
|
Note: changed F(y) to match reported bond distances |
|
Locality: Poudrette quarry, Mont Saint-Hilaire, Rouville County, Quebec, Canada |
|
_database_code_amcsd 0006158 |
|
9.5437 9.5349 14.0268 108.943 74.154 119.780 P-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) |
|
Na1 .5 .5 .5 .0128 .013 .010 .017 .006 -.003 .003 |
|
Na2 .1472 .9626 .9138 .86 .055 .030 .057 .027 -.014 -.006 .002 |
|
Na3 .3646 .1039 .0907 .81 .062 .044 .143 .027 .064 .012 .030 |
|
Na4 .7988 .5957 .2424 .0247 .021 .019 .035 .0071 -.0064 .0073 |
|
Na5 .2217 .0794 .4938 .51 .0137 .0123 .0095 .0192 .0039 -.0038 .0033 |
|
Ca5 .2217 .0794 .4938 .49 .0137 .0123 .0095 .0192 .0039 -.0038 .0033 |
|
Na6a .5980 .4280 .9084 .34 .039 .065 .029 .022 .027 .002 .004 |
|
Na6b .5993 .4843 .9772 .45 .095 .120 .052 .106 .014 -.041 .003 |
|
Ca1 .9210 .6498 .51495 .0125 .0098 .0082 .0174 .0023 -.0023 .0028 |
|
Ca2 .3542 .7881 .49742 .80 .0120 .0086 .0101 .0170 .0031 .0019 .0046 |
|
Na .3542 .7881 .49742 .20 .0120 .0086 .0101 .0170 .0031 .0019 .0046 |
|
Si1 .4544 .7607 .7078 .0114 .0087 .0095 .0174 .0041 -.0031 .0035 |
|
Si2 .5898 .5189 .7142 .0111 .0095 .0073 .0161 .0027 -.0025 .0034 |
|
Si3 .9664 .0103 .7118 .0121 .0093 .0078 .0184 .0020 -.0032 .0039 |
|
Si4 .6572 .8555 .2880 .0114 .0087 .0072 .0173 .0016 -.0026 .0041 |
|
Si5 .1576 .7450 .2969 .0117 .0090 .0075 .0186 .0026 -.0031 .0037 |
|
Si6 .0822 .6296 .7061 .0111 .0087 .0068 .0167 .0018 -.0024 .0037 |
|
Si7 .5249 .1030 .8299 .58 .0114 .0074 .0073 .0201 .0019 -.0026 .0056 |
|
B7 .5249 .1030 .8299 .42 .0114 .0074 .0073 .0201 .0019 -.0026 .0056 |
|
B .8556 .7646 .8274 .014 .008 .006 .029 .003 -.001 .006 |
|
F .7650 .6626 .4225 .0225 .024 .021 .022 .009 -.005 .003 |
|
O1 .0998 .6189 .5878 .0187 .013 .021 .019 .003 -.002 .009 |
|
O2 .1730 .8013 .4153 .0190 .020 .016 .021 .008 -.007 .001 |
|
O3 .3896 .0674 .5969 .0183 .018 .014 .016 .004 -.001 .002 |
|
O4 .6748 .4869 .6005 .0228 .021 .019 .019 .006 .003 .004 |
|
O5 .5120 .7745 .5929 .0202 .017 .025 .021 .009 -.002 .008 |
|
O6 .9588 .9167 .5956 .030 .047 .024 .025 .022 -.015 -.004 |
|
O7 .7419 .3085 .2590 .0163 .010 .016 .024 .006 -.004 .003 |
|
O8 .5580 .6530 .2563 .0160 .014 .010 .024 .002 -.006 .006 |
|
O9 .3664 .0743 .7955 .0182 .014 .016 .028 .003 -.005 .013 |
|
O10 .0089 .7533 .7795 .0205 .012 .011 .037 .005 -.003 .003 |
|
O11 .1531 .1118 .7390 .0191 .007 .015 .033 .002 -.003 .008 |
|
O12 .4926 .6294 .7335 .0180 .013 .011 .033 .006 -.005 .007 |
|
O13 .0885 .8430 .2608 .0167 .014 .012 .027 .006 -.003 .008 |
|
O14 .8529 .8952 .7917 .0241 .014 .018 .045 .006 .006 .022 |
|
O15 .7101 .6048 .8007 .0168 .014 .009 .025 -.002 -.009 .007 |
|
O16 .0249 .5524 .2668 .0181 .014 .009 .031 .002 -.004 .008 |
|
O17 .3281 .7646 .2255 .0202 .011 .014 .035 .006 .004 .010 |
|
O18 .5368 .9332 .7906 .0192 .013 .011 .033 .005 -.010 .000 |
|
O19 .5210 .1595 .9436 .034 .042 .032 .036 .020 -.002 .019 |
|
OH20 .8492 .8198 .9379 .032 .027 .027 .028 .004 -.005 -.001 |
|
Wat21 .8416 .5423 .0441 .082 .096 .059 .081 .043 .036 .031 |
|
Wat22 .1918 .8225 .0038 .086 .082 .070 .102 .043 .016 .022 |
|
|
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|
| |
|
Lalondeite |
|
McDonald A M, Chao G Y |
| |
The Canadian Mineralogist 47 (2009) 181-191 |
|
Lalondeite, a new hydrated Na-Ca fluorosilicate species from Mont Saint-Hilaire, |
|
Quebec: Description and crystal structure |
|
Locality: Poudrette quarry, Mont Saint-Hilaire, Quesbec, Canada |
|
_database_code_amcsd 0006279 |
|
9.589 9.613 12.115 96.62 92.95 119.81 P-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) |
|
Na1 .1377 .9294 .9990 .82 .029 .024 .022 .041 .009 .004 .014 |
|
Na2a .041 .052 .714 .50 .037 .014 .018 .09 .011 .021 .03 |
|
Na2b .979 .976 .361 .50 .06 .07 .08 .00 .03 -.01 -.04 |
|
Ca1 0 .5 0 .008 .007 .011 .006 .003 .002 .000 |
|
Ca2 .4258 .7878 .9952 .0096 .074 .0085 .011 .028 -.001 .002 |
|
Ca3 .2944 .3648 .0129 .52 .018 .014 .023 .022 .011 .004 .011 |
|
Na3 .2944 .3648 .0129 .48 .018 .014 .023 .022 .011 .004 .011 |
|
Si1 .1909 .8038 .2244 .006 .002 .007 .006 .001 .000 .001 |
|
Si2 .1802 .4380 .7737 .008 .004 .010 .012 .004 .003 .005 |
|
Si3 .3050 .6306 .3632 .008 .005 .010 .010 .003 .001 .005 |
|
Si4 .3013 .9389 .7712 .006 .006 .006 .007 .003 .001 .001 |
|
Si5 .0729 .3070 .2256 .007 .005 .008 .008 .003 .001 .001 |
|
Si6 .3628 .6988 .6305 .007 .005 .009 .006 .002 .000 .002 |
|
Si7 .4236 .3067 .7753 .008 .007 .009 .008 .005 .002 .003 |
|
Si8 .3195 .1792 .2284 .009 .006 .008 .012 .003 .000 .003 |
|
O1 .0796 .3482 .1035 .018 .016 .026 .02 .014 .007 .011 |
|
O2 .5004 .3651 .9007 .025 .026 .026 .03 .017 .003 .014 |
|
O3 .9922 .2945 .7426 .022 .002 .019 .04 .000 .000 .012 |
|
O4 .335 .663 .496 .016 .020 .021 .00 .009 .005 -.02 |
|
O5 .2202 .5295 .899 .013 .011 .014 .00 .002 -.008 -.012 |
|
O6 .3786 .9582 .8944 .012 .019 .010 .004 .007 -.004 -.004 |
|
O7 .1811 .2253 .2551 .014 .006 .016 .02 .007 .000 .005 |
|
O8 .2070 .7491 .101 .019 .020 .017 .02 .009 .016 .003 |
|
O9 .3665 .2020 .1075 .022 .018 .029 .02 .015 .009 .016 |
|
O10 .3010 .7819 .3207 .012 .007 .009 .02 .003 -.001 .004 |
|
O11 .3332 .1099 .7363 .015 .021 .013 .02 .012 .007 .005 |
|
O12 .1356 .4647 .323 .009 .006 .004 .01 -.001 -.004 -.012 |
|
O13 .3685 .8670 .674 .015 .016 .008 .02 .005 .006 -.002 |
|
O14 .2148 .5525 .6774 .010 .010 .013 .005 .004 .004 .004 |
|
O15 .8952 .1736 .2498 .021 .008 .021 .04 .007 .008 .012 |
|
O16 .4503 .6150 .3166 .013 .011 .011 .017 .006 .006 .005 |
|
O17 .5327 .7132 .6708 .016 .007 .010 .02 .001 -.012 -.008 |
|
O18 .2367 .9926 .2519 .019 .022 .010 .02 .006 -.008 .001 |
|
O19 .2800 .3443 .7488 .022 .013 .020 .03 .011 -.001 .010 |
|
F .090 .112 .912 .042 .026 .048 .04 .009 .002 .01 |
|
Wat20 .365 .022 .490 .5 .067 |
|
Wat21 .990 .325 .504 .5 .097 |
|
Wat22 .692 .659 .497 .5 .099 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rogermitchellite |
| |
McDonald A M, Chao G Y |
| |
The Canadian Mineralogist 48 (2010) 267-278 |
|
Rogermitchellite, Na12(Sr,Na)24Ba4Zr26Si78(B,Si)12O246(OH)24·18H2O, |
|
a new mineral species from Mont Saint-Hilaire, Quebec: |
|
Description, structure determination and relationship with HFSE-bearing cyclosilicates |
|
Locality: Mont Saint-Hilaire, Quebec, Canada |
|
_database_code_amcsd 0006329 |
|
26.509 26.509 9.975 90 90 120 P-3c1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .9184 .8370 .499 .059 .046 .048 .088 .026 -.016 -.016 |
|
Sr1 .67649 .5817 .5005 .91 .017 .014 .017 .017 .006 .000 -.002 |
|
Na1 .67649 .5817 .5005 .09 .017 .014 .017 .017 .006 .000 -.002 |
|
Sr2 .9051 .5816 .4997 .89 .016 .015 .015 .018 .008 .003 .003 |
|
Na2 .9051 .5816 .4997 .11 .016 .015 .015 .018 .008 .003 .003 |
|
Ba 2/3 1/3 .5 .0196 .0158 .0158 .027 .0079 0 0 |
|
Zr1 .83860 .4193 .5 .0105 .0088 .013 .0087 .005 .0005 .000 |
|
Zr2 .8389 .67753 .4999 .0109 .012 .0120 .0087 .006 .002 .0001 |
|
Zr3 0 0 .5 .0073 .010 .010 .001 .0052 0 0 |
|
Si1 .9355 .6769 .2501 .010 .006 .004 .016 -.001 .000 .000 |
|
Si2 .6802 .4470 .2501 .007 .009 .002 .011 .005 .000 .000 |
|
Si3 .8086 .4892 .2498 .009 .009 .008 .010 .005 .000 .000 |
|
Si4 .9354 .4192 .2500 .011 .010 .014 .010 .006 .001 -.001 |
|
Si5 .7670 .5764 .2502 .010 .008 .009 .012 .004 -.001 .001 |
|
Si6 .9341 .7716 .7496 .014 .016 .013 .014 .006 -.001 -.003 |
|
Si7 0 .9042 .75 .010 .011 .014 .004 .005 -.001 .000 |
|
B1 0 .6148 .25 .78 .07 .03 .15 .07 .08 .02 .08 |
|
Si1 0 .6148 .25 .22 .07 .03 .15 .07 .08 .02 .08 |
|
B2 0 .6443 .75 .72 .05 .02 .02 .07 .00 -.11 .07 |
|
Si2 0 .6443 .75 .28 .05 .02 .02 .07 .00 -.11 .07 |
|
O1 .7727 .3561 .384 .010 .022 .008 .000 .008 -.011 -.009 |
|
O2 .9025 .4156 .387 .014 .014 .015 .007 .004 .006 .002 |
|
O3 .7030 .5183 .250 .013 .002 .000 .022 -.010 .004 .002 |
|
O4 .7723 .6120 .384 .019 .012 .005 .031 -.002 -.001 -.009 |
|
O5 0 .5222 .75 .009 .013 .010 .006 .006 -.002 -.001 |
|
O6 .8403 .6124 .617 .016 .015 .004 .025 .003 .009 .003 |
|
O7 .9010 .6729 .386 .012 .016 .006 .016 .008 .007 .000 |
|
O8 .9468 .5827 .751 .014 .018 .007 .022 .010 .001 .002 |
|
O9 .8399 .4839 .119 .011 .021 .006 .009 .008 .005 .000 |
|
O10 .7384 .4409 .251 .010 .000 .009 .018 .000 .004 .001 |
|
O11 .8403 .4842 .380 .014 .017 .012 .012 .006 -.001 -.002 |
|
O12 .9997 .9353 .616 .020 .023 .022 .014 .010 .003 .006 |
|
O13 .8149 .5537 .249 .011 .011 .003 .023 .006 .001 -.003 |
|
O14 .6434 .4162 .117 .011 .010 .010 .009 .001 -.009 .001 |
|
O15 .9026 .4874 .612 .015 .019 .022 .005 .011 .000 -.003 |
|
O16 0 .7359 .25 .014 .000 .014 .02 .000 .002 .001 |
|
O17 .9458 .6204 .250 .012 .012 .013 .015 .008 .001 .003 |
|
O18 0 .7798 .75 .017 .013 .010 .03 .006 .003 .001 |
|
O19 .9007 .6727 .114 .010 .014 .006 .012 .006 -.009 .005 |
|
O20 .9016 .7411 .615 .021 .019 .028 .017 .012 -.014 -.018 |
|
O21 .9426 .8380 .751 .022 .000 .013 .041 .005 .002 .005 |
|
O22 .8392 .7410 .384 .020 .024 .028 .013 .016 .003 .017 |
|
OH23 .9995 .5848 .377 .028 .042 .020 .02 .019 -.003 .016 |
|
OH24 .0000 .6728 .617 .029 .003 .040 .03 .001 .003 .002 |
|
Wat25 .9999 .8332 .411 .067 .08 .06 .07 .04 -.01 -.01 |
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Wat26 0 .5 .5 .40 .1 |
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Wat27 .999 .758 .961 .42 .1 |
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Parahopeite |
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Chao G Y |
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Zeitschrift fur Kristallographie 130 (1969) 261-266 |
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Refinement of the crystal structure of parahopeite |
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_database_code_amcsd 0010701 |
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5.768 7.550 5.276 93.417 91.183 91.367 P-1 |
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atom x y z Biso |
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Zn1 0 0 0 .613 |
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Zn2 .2518 .5984 .8166 .501 |
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P .2497 .3621 .2955 .332 |
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O1 .4675 .2592 .2273 .502 |
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O2 .2329 .3908 .5863 .794 |
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O3 .0287 .2522 .1966 .413 |
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O4 .2505 .5422 .1708 .678 |
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Wat1 .2297 .8913 .2606 1.091 |
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Wat2 .2655 .0586 .7477 .998 |
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| Download AMC data (View Text File)
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