Ca4Al6O13
Kahlenberg V, Fischer R X, Shaw C S J
American Mineralogist 85 (2000) 1492-1496
High-pressure Ca4Al6O13: An example of a calcium aluminate with three
different types of coordination polyhedra for aluminum
_database_code_amcsd 0002575
5.3002 17.7610 21.0887 90 90 90 Pcan
atom     x      y     z Uiso
Al1      0      0    .5 .006
Al2  .9846      0   .25 .005
Al3  .5635 -.2034 .3754 .005
Al4  .0023 -.2834 .6248 .004
Al5  .0040 -.4904 .6252 .006
Al6  .8920 -.2070 .2573 .008
Al7  .8986 -.2068 .4927 .008
Ca1  .9933  .0983 .3750 .011
Ca2  .0095 -.0826 .3753 .005
Ca3  .4780 -.0871 .4943 .007
Ca4  .4707 -.0872 .2562 .007
O1   .7515  .0045 .4371 .006
O2   .8203 -.2245 .1760 .013
O3   .7383  .0055 .3118 .007
O4   .8277 -.2227 .5747 .012
O5   .2361  .0085 .3128 .005
O6   .0692 -.2867 .2829 .007
O7   .2484  .0096 .4382 .005
O8   .4698 -.1083 .3751 .007
O9   .5745 -.2123 .4676 .008
O10  .0044 -.1154 .2596 .006
O11  .0200 -.1160 .4905 .008
O12  .9957 -.3815 .6241 .015
O13  .8991 -.2099 .3759 .017