H LATTICE,NONEQUIV.ATOMS 4 150 P321 MODE OF CALC=RELA unit=bohr 9.316350 9.316350 11.810788 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.33300000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.66700000 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33300000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.33300000 Z=0.50000000 -3: X=0.66700000 Y=0.66700000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.70 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33400000 Y=0.16700000 Z=0.16700000 MULT= 6 ISPLIT= 8 -4: X=0.83300000 Y=0.16700000 Z=0.16700000 -4: X=0.16700000 Y=0.33400000 Z=0.83300000 -4: X=0.83300000 Y=0.66600000 Z=0.16700000 -4: X=0.66600000 Y=0.83300000 Z=0.83300000 -4: X=0.16700000 Y=0.83300000 Z=0.83300000 F NPT= 781 R0=.000100000 RMT= 1.70 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000