IMA2008-065
Ballirano P, Bonaccorsi E, Merlino S
The Canadian Mineralogist 36 (1998) 1285-1292
Carbonate groups in davyne: Structural and crystal-chemical considerations
_database_code_amcsd 0005578
12.6916 12.6916 5.3333 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)
Si   .32745 .40795 .746       .0066  .0082  .0097  .0040  .0004  .0006
Al   .06911 .40807 .746       .0077  .0084  .0095  .0047  .0003  .0004
O1    .2138  .4297 .717       .0117  .0267  .0437  .0140  .0044  .0108
O2    .0977  .5557 .741       .0195  .0103  .0225  .0089  .0001  .0000
O3    .0030  .3254 .018       .0274  .0201  .0193  .0164  .0139  .0085
O4    .3147  .3354 .001       .0183  .0204  .0160  .0064 -.0050  .0072
Ca      2/3    1/3 .218       .0148  .0148  .0256  .0074      0      0
Cl     .336   .650 .221  .33  .1357  .1119  .0211  .0849 -.0283 -.0247
NaM1  .1179  .2459 .288  .43  .0209  .0432  .0381  .0222  .0048 -.0041
CaM1  .1179  .2459 .288  .10  .0209  .0432  .0381  .0222  .0048 -.0041
NaM2   .119   .234 .219  .22  .0337  .0715  .0357  .0423  .0094 -.0071
CaM2   .119   .234 .219  .05  .0337  .0715  .0357  .0423  .0094 -.0071
NaM3   .154   .316 .260  .16  .0549  .1622  .0344  .0840 -.0046 -.0066
CaM3   .154   .316 .260  .04  .0549  .1622  .0344  .0840 -.0046 -.0066
C1        0      0 .167  .29
OC1    .114   .059 .167  .29  .0222  .0276  .1200  .0120 -.0013 -.0178
C2        0      0 .380  .10
OC2    .118   .060 .380  .19  .0222  .0276  .1200  .0120 -.0013 -.0178
S         0      0 .266  .09
OS        0      0  .98  .09
Cl1    .014   .059  .08 .048