Scapolite
Levien L, Papike J J
American Mineralogist 61 (1976) 864-877
Scapolite crystal chemistry: Aluminum-silicon distributions, carbonate group
disorder, and thermal expansion
before heating
_database_code_amcsd 0000527
12.069 12.069 7.581 90 90 90 *P4_2/n
.25 .25 .25
atom     x     y     z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na   .6136 .5361 .7641 .625 .00328 .00283  .0105  .00167 -.00020  .00000
Ca   .6136 .5361 .7641 .375 .00328 .00283  .0105  .00167 -.00020  .00000
Si1  .5892 .6592 .2469      .00077 .00079  .0035 -.00005 -.00012 -.00012
Al2  .9097 .1659 .0492      .00095 .00119  .0030  .00008  .00024  .00011
Si3  .6626 .0854 .9619      .00091 .00112  .0027  .00001 -.00013  .00000
C    .2600 .2300 .2400 .125  .0080  .0080  .0160   .0000   .0000  -.0001
Cl     .75   .75   .75   .5  .0066  .0066  .0170       0       0       0
O1   .7084 .6016 .2523       .0010  .0023  .0071   .0002   .0002   .0001
O2   .9430 .1268 .2626       .0027  .0019  .0032   .0009   .0005  -.0003
O3   .6000 .1906 .0447       .0025  .0016  .0069   .0007   .0002  -.0007
O4   .7949 .0964 .9681       .0010  .0029  .0069  -.0004  -.0005  -.0000
O5   .5202 .6179 .0774       .0024  .0018  .0079   .0002  -.0028  -.0009
O6   .6216 .9783 .0775       .0015  .0018  .0071  -.0001  -.0007   .0013
O7     .27   .12   .25 .125  .0080  .0080  .0160       0       0  -.0001
O8     .36   .28   .24 .125  .0080  .0080  .0160   .0000   .0000  -.0001
O9     .17   .28   .24 .125  .0080  .0080  .0160   .0000   .0000  -.0001