Calcite
Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R
Physics and Chemistry of Minerals 31 (2004) 559-564
The vibrational spectrum of calcite (CaCO3): an ab initio
quantum-mechanical calculation
Note: Theoretically derived structure
_database_code_amcsd 0008879
5.0492 5.0492 17.3430 90 90 120 R-3c
atom     x y   z
Ca       0 0   0
C        0 0 .25
O   .25642 0 .25