Kilchoanite
Kimata M
Mineralogical Magazine 53 (1989) 625-631
The crystal structure of manganoan kilchoanite, Ca2.33Mn0.67Si2O7:
a site preference rule for the substitution of Mn for Ca
_database_code_amcsd 0014491
11.356 5.007 21.8170 90 90 90 I2cm
atom      x     y      z  occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)   B(1,3)  B(2,3)
Ca1   .0173     0      0       .86 .00123 .00919 .00055       0        0  .00020
Ca2   .3095 .9943    .25       .64 .00122 .00693 .00031  .00045        0       0
Ca3  .03378 .0028 .17000 .508  .87 .00218 .00597 .00046 -.00018  -.00038 -.00029
Mn3  .03378 .0028 .17000 .492  .87 .00218 .00597 .00046 -.00018  -.00038 -.00029
Ca4  .24432 .4953 .10580 .822  .75 .00127 .00740 .00044 -.00002   .00004 -.00026
Mn4  .24432 .4953 .10580 .178  .75 .00127 .00740 .00044 -.00002   .00004 -.00026
Si1   .1194 .4222    .25       .64 .00143 .00522 .00035  .00060        0       0
Si2   .4386 .9384 .10256       .65 .00143 .00511 .00037  .00026 -.000004 -.00012
Si3   .2728     0      0       .62 .00117 .00630 .00033       0        0 .000003
O1    .1864 .2910  .1908       .85 .00208 .00776 .00036  .00122   .00016  .00017
O2    .9893 .2836    .25       .91 .00157  .0094 .00052  .00038        0       0
O3    .1203 .7450    .25       .96 .00225 .00556 .00062  .00030        0       0
O4    .3743 .7953  .1601       .97 .00192 .01033 .00046   .0006   .00012 -.00013
O5    .0664 .7011  .0956      1.03 .00127 .01027 .00074 -.00004   .00008  .00046
O6    .3638 .8127  .0420       .83 .00210 .00665 .00039  .00026  -.00008 -.00002
O7    .4354 .2591  .0987       .91 .00182 .00574 .00063  .00022  -.00001 -.00016
O8    .1923 .1878  .0405      1.08 .00156 .01109 .00069  .00055   .00002 -.00109