Material name Ice (1h)
Composition H2O
Chemical formula weight 18.02
System Hexagonal
Temperature (ºC) -30
a (Å), b (Å), c (Å) 4.511(3) 4.511(3) 7.346(3) @
α (deg), β (deg), γ (deg) 90 90 120 @
Unit cell vollume (Å3) 129
Calculated density (g/p3) 0.93
Z 4
Space group P63/mmc (No.194)
atom site g x/a y/b z/c B2)
H1 4f 0.5 1/3 2/3 0.178(3) 2.5
H2 12k 0.5 0.439(3) 0.878(4) 0.020(2) 2.9
O 4f 1 1/3 2/3 0.06226(8) 3.7
Comment B values were calculated on the basis of βij values in the reference.

Reference: A. Goto, T. Hondoh, and S. Mae, Journal of Chemical Physics, 93, 1412 (1990).