Na1.8Ca1.1Si6O14
Gasparik T, Parise J B, Eiben B A, Hriljac J A
American Mineralogist 80 (1995) 1269-1276
Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
Sample: data collected on a diffractometer
Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.
_database_code_amcsd 0001761
7.903 7.903 4.595 90 90 120 P321
atom      x      y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1     2/3    1/3 .4899      .0055  .0055  .0056 .00275      0      0
Si2  .74751 .74751    .5      .0050  .0050  .0040  .0025 -.0003  .0003
Si3       0      0     0      .0054  .0054  .0033  .0027      0      0
Na   .41485 .41485     0  .6  .0107  .0107  .0093  .0040  .0005 -.0005
Ca   .41485 .41485     0 .37  .0107  .0107  .0093  .0040  .0005 -.0005
O1    .7021  .5394 .3505      .0178  .0067  .0081  .0065 -.0027 -.0011
O2      2/3    1/3 .8288      .0206  .0206  .0059  .0103      0      0
O3    .8963  .7899 .7684      .0073  .0069  .0053  .0039 -.0021 -.0011