P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.522502 8.397565 14.627803 90.000000 90.000000 90.000000 ATOM -1: X=0.01400000 Y=0.25000000 Z=0.68700000 MULT= 4 ISPLIT= 8 -1: X=0.98600000 Y=0.75000000 Z=0.31300000 -1: X=0.51400000 Y=0.25000000 Z=0.81300000 -1: X=0.48600000 Y=0.75000000 Z=0.18700000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.28900000 Y=0.25000000 Z=0.39200000 MULT= 4 ISPLIT= 8 -2: X=0.71100000 Y=0.75000000 Z=0.60800000 -2: X=0.78900000 Y=0.25000000 Z=0.10800000 -2: X=0.21100000 Y=0.75000000 Z=0.89200000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16300000 Y=0.25000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -3: X=0.83700000 Y=0.75000000 Z=0.93000000 -3: X=0.66300000 Y=0.25000000 Z=0.43000000 -3: X=0.33700000 Y=0.75000000 Z=0.57000000 Al NPT= 781 R0=.000100000 RMT= 2.23 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000