Afwillite
Malik K M A, Jeffery J W
Acta Crystallographica B32 (1976) 475-480
A re-investigation of the structure of afwillite
_database_code_amcsd 0009551
16.278 5.6321 13.236 90 134.898 90 Cc
atom      x      y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cal  .19680 .03703 .29200       .0061  .0066  .0063  .0004  .0042  .0006
Ca2  .80171 .04990 .21213       .0067  .0110  .0078 -.0001  .0051 -.0025
Ca3  .50392 .02829 .03131       .0060  .0071  .0128  .0006  .0057  .0017
Si1  .11768 .05129 .00184       .0063  .0063  .0057 -.0006  .0042 -.0001
Si2  .86923 .98073 .00188       .0060  .0054  .0060 -.0001  .0043  .0001
O1   .99020 .90943 .34297       .0072  .0180  .0073  .0010  .0039 -.0008
O2   .00197 .90887 .15827       .0067  .0171  .0069  .0014  .0041  .0019
O3   .78272 .97821 .02343       .0089  .0123  .0100 -.0006  .0077 -.0002
O4   .21228 .05467 .98665       .0113  .0095  .0135 -.0021  .0103 -.0017
O5   .33680 .73414 .39691       .0093  .0072  .0075  .0010  .0108  .0036
O6   .36651 .26997 .44054       .0100  .0091  .0139 -.0009  .0080 -.0030
O7   .15230 .27093 .10640       .0102  .0073  .0099 -.0001  .0077 -.0016
O8   .13667 .80824 .08125       .0108  .0076  .0110 -.0002  .0084  .0017
O9   .59284 .89321 .26963       .0124  .0159  .0128  .0006  .0084 -.0022
O10  .41837 .96957 .26654       .0194  .0186  .0226  .0032  .0139  .0073
H21    .496   .415   .243  .102
H43    .228   .240   .000  .101
H93    .150   .450   .375  .140
H910   .030   .360   .270  .140
H101   .430   .105   .312  .197
H104   .346   .975   .164  .197