P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 8.957302 11.073795 9.750987 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.67000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.33000000 -1: X=0.75000000 Y=0.50000000 Z=0.33000000 -1: X=0.25000000 Y=0.50000000 Z=0.67000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.75000000 Z=0.17000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.83000000 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 -3: X=0.25000000 Y=0.25000000 Z=0.15500000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.84500000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000