Material name Calcite
Composition CaCO3
Chemical formula weight 100.09
System Trigonal
Temperature (ºC) 24
a (Å), b (Å), c (Å) 4.988(1) 4.988(1) 17.061(1) @
α (deg), β (deg), γ (deg) 90 90 120 @
Unit cell volume (Å3) 367.6(1)
Calculated density (g/p3) 2.71
Z 6
Space group R3c (No.167)
atom site g x/a y/b z/c B2)
Ca 6b 1 0 0 0 0.94
C 6a 1 0 0 1/4 0.91
O 18e 1 0.2567(2) 0 1/4 1.5
Comment B values were calculated on the basis of βij values in the reference.

Reference: S.A. Markgraf and R.J. Reeder, American Mineralogist, 70, 590 (1985).