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Whewellite |
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Tazzoli V, Domeneghetti M C |
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American Mineralogist 65 (1980) 327-334 |
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The crystal structures of whewellite and weddellite: re-examination and |
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comparison |
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_database_code_amcsd 0000776 |
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6.290 14.583 10.116 90 109.46 90 P2_1/c |
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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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Ca1 .9676 .1243 .0546 0.67 .00615 .00080 .00151 .00015 .00164 .00004 |
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Ca2 .9968 .1236 .4357 0.66 .00600 .00084 .00145 -.00001 .00161 -.00001 |
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C1 .9832 .3201 .2452 0.80 .00875 .00038 .00251 -.00023 .00210 .00007 |
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C2 .0009 .4270 .2492 0.77 .00756 .00098 .00143 -.00001 .00186 -.00011 |
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C3 .5189 .1266 .1812 1.07 .00592 .00177 .00256 -.00010 .00170 -.00004 |
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C4 .4505 .1173 .3131 1.08 .00630 .00190 .00237 -.00010 .00207 -.00002 |
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O1 .9756 .2826 .1322 1.16 .01518 .00091 .00211 -.00028 .00334 -.00027 |
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O2 .0066 .4659 .1395 1.14 .01471 .00086 .00231 -.00017 .00361 .00015 |
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O3 .9799 .2819 .3550 1.17 .01596 .00088 .00213 -.00040 .00348 .00004 |
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O4 .0073 .4658 .3614 1.21 .01574 .00091 .00242 -.00040 .00364 -.00037 |
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O5 .3614 .1418 .0690 2.20 .00672 .00553 .00262 .00067 .00137 .00094 |
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O6 .7245 .1227 .1974 1.16 .00601 .00219 .00259 .00025 .00214 .00014 |
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O7 .2438 .1229 .2957 1.31 .00490 .00268 .00293 .00002 .00190 -.00014 |
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O8 .6073 .1068 .4264 2.24 .00661 .00577 .00254 .00087 .00160 .00053 |
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H11 .4870 .3720 .0510 .85 5.00 |
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H21 .5100 .3640 .4260 .86 5.00 |
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H22 .5300 .3670 .3200 .86 5.00 |
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OW1 .3932 .3459 .1022 .85 1.81 .01124 .00317 .00358 .00052 .00298 .00099 |
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OW2 .5913 .3829 .3908 .86 4.48 .00834 .01332 .00280 -.00019 .00196 -.00091 |
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OW10 .388 .396 .099 .15 1.8 |
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OW20 .584 .409 .392 .14 4.5 |
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