Grossular
Allen F M, Buseck P R
American Mineralogist 73 (1988) 568-584
XRD, FTIR, and TEM studies of optically anisotropic grossular garnets
Sample: before heating
Note: Data was obtained from the ICSD
_database_code_amcsd 0001147
11.845 11.858 11.846 90 90 90 I-1
atom     x     y     z occ  Uiso
Ca1  .1251 .0001 .2499 .84 .0079
Fe1  .1251 .0001 .2499 .16 .0079
Ca2   .625     0   .25  .8 .0079
Fe2   .625     0   .25  .2 .0079
Ca3  .0001   .25  .125  .9  .008
Fe3  .0001   .25  .125  .1  .008
Ca4     .5   .75  .125 .77 .0084
Fe4     .5   .75  .125 .23 .0084
Ca5    .25  .125     0 .77 .0081
Fe5    .25  .125     0 .23 .0081
Ca6    .25  .625     0 .87 .0078
Fe6    .25  .625     0 .13 .0078
Al1      0     0     0 .86 .0075
Fe7      0     0     0 .14 .0075
Al2     .5     0     0 .81 .0067
Fe8     .5     0     0 .19 .0067
Al3    .25   .25   .25     .0064
Al4    .75   .25   .25 .85 .0067
Fe9    .75   .25   .25 .15 .0067
Al5      0    .5     0 .93  .007
Fe10     0    .5     0 .07  .007
Al6     .5    .5     0 .84 .0073
Fe11    .5    .5     0 .16 .0073
Al7    .25   .75   .25 .85  .007
Fe12   .25   .75   .25 .15  .007
Al8    .75   .75   .25 .88 .0061
Fe13   .75   .75   .25 .12 .0061
Si1   .375 .0001 .2502     .0063
Si2  .8751 .0001 .2499     .0062
Si3  .0001   .75 .1249     .0066
Si4  .4999   .25  .125     .0066
Si5  .2499 .3749 .0002     .0064
Si6  .7503  .125     0     .0064
O1   .5383 .5457 .1516     .0081
O2   .0379 .4545 .1512     .0084
O3   .9018 .2957 .2882     .0085
O4   .4016 .7042 .2883     .0089
O5   .6519 .0382  .046     .0083
O6   .1512  .962 .0456     .0085
O7   .7043 .7118 .0982     .0084
O8   .2043  .288 .0987     .0085
O9   .0457 .6516 .0382     .0087
O10  .5458 .3485 .0383     .0084
O11  .2121 .5984 .2042     .0077
O12  .7116 .4016 .2041     .0086
O13   .538 .4543 .3486     .0085
O14  .0381 .5457 .3481     .0083
O15  .0988 .2042 .2883     .0082
O16  .5982 .7958 .2882     .0086
O17  .8486 .5386 .0457     .0086
O18  .3483 .4618 .0461     .0087
O19  .2957 .7888 .0984     .0086
O20   .796 .2116 .0982     .0087
O21  .4539  .152 .0385     .0087
O22  .9542 .8486 .0385     .0084
O23   .712 .5981 .2961     .0086
O24  .2117 .4015 .2954     .0087