Cancrinite
Grundy H D, Hassan I
The Canadian Mineralogist 20 (1982) 239-251
The crystal structure of a carbonate-rich cancrinite
Note: Si-y coordinate changed to match reported bond lengths
_database_code_amcsd 0005185
12.590 12.590 5.117 90 90 120 P6_3
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1    2/3   1/3 .1339      .0312  .0312  .0849  .0156      0      0
Na2  .1232 .2490 .2959 .67  .0114  .0179  .0271  .0094 -.0018 -.0012
Ca2  .1232 .2490 .2959 .25  .0114  .0179  .0271  .0094 -.0018 -.0012
Si   .3277 .4103   .75      .0065  .0078  .0065  .0039  .0002  .0003
Al   .0752 .4125 .7510      .0072  .0086  .0070  .0043  .0000  .0006
O1   .2027 .4043 .6574      .0113  .0218  .0110  .0113  .0005  .0017
O2   .1131 .5635 .7281      .0221  .0115  .0268  .0113  .0014  .0012
O3   .0295 .3487 .0610      .0115  .0220  .0099  .0091  .0035  .0045
O4   .3131 .3566 .0439      .0159  .0225  .0091  .0133  .0013  .0045
O51  .0572 .1163 .6729 .38  .0124  .0127  .0801  .0055  .0000  .0042
O52  .0587 .1194 .9134 .38  .0147  .0144  .1004  .0086  .0005 -.0083
OH6  .6246 .3243 .6875 .33  .0982  .1073  .0332  .0714 -.0049 -.0053
C1       0     0 .6729 .38  .0207  .0207  .0619  .0103      0      0
C2       0     0 .9134 .38  .0112  .0112  .1411  .0056      0      0