Al6Ca9O18
Mondal P, Jeffery J
Acta Crystallographica B31 (1975) 689-697
The crystal structure of tricalcium aluminate, Ca3Al2O6
_cod_database_code 1000039
_database_code_amcsd 0009531
15.263 15.263 15.263 90 90 90 Pa3
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1      0      0      0  .0060  .0060  .0060  .0028  .0028  .0028
Ca2     .5      0      0  .0084  .0084  .0084  .0001  .0001  .0001
Ca3  .2561  .2561  .2561  .0079  .0079  .0079  .0013  .0013  .0013
Ca4  .3750  .3750  .3750  .0117  .0117  .0117  .0027  .0027  .0027
Ca5  .1386  .3763  .1272  .0079  .0090  .0223  .0026  .0051 -.0010
Ca6  .3800  .3838  .1209  .0060  .0092  .0096 -.0011  .0023  .0011
Al1  .2526  .0133  .0197  .0056  .0058  .0080 -.0022 -.0003 -.0011
Al2  .2444  .2335  .0046  .0078  .0059  .0065 -.0011  .0015  .0009
O1   .2777  .1241  .0103  .0170  .0097  .0176 -.0002 -.0025 -.0039
O2   .4835  .1315  .2536  .0138  .0086  .0188 -.0039  .0014 -.0013
O3   .2664  .2841  .1049  .0083  .0182  .0098 -.0038  .0067 -.0061
O4   .2350  .4047  .2921  .0142  .0094  .0191 -.0011  .0077  .0054
O5   .3491 -.0385 -.0174  .0090  .0159  .0147  .0044 -.0062 -.0081
O6   .1509 -.0104 -.0242  .0066  .0154  .0142  .0062  .0047  .0010