P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.689511 6.083028 16.657936 90.000000 90.000000 90.000000 ATOM -1: X=0.10400000 Y=0.25000000 Z=0.70200000 MULT= 4 ISPLIT= 8 -1: X=0.89600000 Y=0.75000000 Z=0.29800000 -1: X=0.60400000 Y=0.25000000 Z=0.79800000 -1: X=0.39600000 Y=0.75000000 Z=0.20200000 Al NPT= 781 R0=.000100000 RMT= 2.10 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14700000 Y=0.25000000 Z=0.42200000 MULT= 4 ISPLIT= 8 -2: X=0.85300000 Y=0.75000000 Z=0.57800000 -2: X=0.64700000 Y=0.25000000 Z=0.07800000 -2: X=0.35300000 Y=0.75000000 Z=0.92200000 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=0.09200000 Y=0.25000000 Z=0.11100000 MULT= 4 ISPLIT= 8 -3: X=0.90800000 Y=0.75000000 Z=0.88900000 -3: X=0.59200000 Y=0.25000000 Z=0.38900000 -3: X=0.40800000 Y=0.75000000 Z=0.61100000 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