P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 12.093869 11.953274 6.290142 90.000000 90.000000 93.140000 ATOM -1: X=0.67850000 Y=0.95080000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.32150000 Y=0.04920000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.16 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=0.18200000 Y=0.57890000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.81800000 Y=0.42110000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.16 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=0.02630000 Y=0.19080000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.97370000 Y=0.80920000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.49240000 Y=0.31290000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.50760000 Y=0.68710000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000