H LATTICE,NONEQUIV.ATOMS 2 180 P6222 MODE OF CALC=RELA unit=bohr 9.505322 9.505322 10.620261 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.83333333 -1: X=0.00000000 Y=0.50000000 Z=0.16666669 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21100000 Y=0.42200000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.78900000 Y=0.21100000 Z=0.33333333 -2: X=0.57800000 Y=0.78900000 Z=0.66666669 -2: X=0.78900000 Y=0.57800000 Z=0.00000000 -2: X=0.21100000 Y=0.78900000 Z=0.33333333 -2: X=0.42200000 Y=0.21100000 Z=0.66666667 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000