R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 8.990751 8.990751 24.534127 90.000000 90.000000120.000000 ATOM -1: X=0.15497000 Y=0.15497000 Z=0.15497000 MULT= 4 ISPLIT= 4 -1: X=0.84503000 Y=0.84503000 Z=0.84503000 -1: X=0.65497000 Y=0.65497000 Z=0.65497000 -1: X=0.34503000 Y=0.34503000 Z=0.34503000 Al NPT= 781 R0=.000100000 RMT= 1.75 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=0.57327000 Y=0.92673000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.42673000 Y=0.07327000 Z=0.75000000 -2: X=0.92673000 Y=0.25000000 Z=0.57327000 -2: X=0.07327000 Y=0.75000000 Z=0.42673000 -2: X=0.25000000 Y=0.57327000 Z=0.92673000 -2: X=0.75000000 Y=0.42673000 Z=0.07327000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000