Whewellite Tazzoli V, Domeneghetti M C American Mineralogist 65 (1980) 327-334 The crystal structures of whewellite and weddellite: re-examination and comparison _database_code_amcsd 0000776 6.290 14.583 10.116 90 109.46 90 P2_1/c atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ca1 .9676 .1243 .0546 0.67 .00615 .00080 .00151 .00015 .00164 .00004 Ca2 .9968 .1236 .4357 0.66 .00600 .00084 .00145 -.00001 .00161 -.00001 C1 .9832 .3201 .2452 0.80 .00875 .00038 .00251 -.00023 .00210 .00007 C2 .0009 .4270 .2492 0.77 .00756 .00098 .00143 -.00001 .00186 -.00011 C3 .5189 .1266 .1812 1.07 .00592 .00177 .00256 -.00010 .00170 -.00004 C4 .4505 .1173 .3131 1.08 .00630 .00190 .00237 -.00010 .00207 -.00002 O1 .9756 .2826 .1322 1.16 .01518 .00091 .00211 -.00028 .00334 -.00027 O2 .0066 .4659 .1395 1.14 .01471 .00086 .00231 -.00017 .00361 .00015 O3 .9799 .2819 .3550 1.17 .01596 .00088 .00213 -.00040 .00348 .00004 O4 .0073 .4658 .3614 1.21 .01574 .00091 .00242 -.00040 .00364 -.00037 O5 .3614 .1418 .0690 2.20 .00672 .00553 .00262 .00067 .00137 .00094 O6 .7245 .1227 .1974 1.16 .00601 .00219 .00259 .00025 .00214 .00014 O7 .2438 .1229 .2957 1.31 .00490 .00268 .00293 .00002 .00190 -.00014 O8 .6073 .1068 .4264 2.24 .00661 .00577 .00254 .00087 .00160 .00053 H11 .4870 .3720 .0510 .85 5.00 H21 .5100 .3640 .4260 .86 5.00 H22 .5300 .3670 .3200 .86 5.00 OW1 .3932 .3459 .1022 .85 1.81 .01124 .00317 .00358 .00052 .00298 .00099 OW2 .5913 .3829 .3908 .86 4.48 .00834 .01332 .00280 -.00019 .00196 -.00091 OW10 .388 .396 .099 .15 1.8 OW20 .584 .409 .392 .14 4.5