P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.494534 9.002655 16.540773 90.000000 90.000000 90.000000 ATOM -1: X=0.14600000 Y=0.25000000 Z=0.08100000 MULT= 4 ISPLIT= 8 -1: X=0.85400000 Y=0.75000000 Z=0.91900000 -1: X=0.64600000 Y=0.25000000 Z=0.41900000 -1: X=0.35400000 Y=0.75000000 Z=0.58100000 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=0.01200000 Y=0.25000000 Z=0.67000000 MULT= 4 ISPLIT= 8 -2: X=0.98800000 Y=0.75000000 Z=0.33000000 -2: X=0.51200000 Y=0.25000000 Z=0.83000000 -2: X=0.48800000 Y=0.75000000 Z=0.17000000 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 -3: X=0.24200000 Y=0.25000000 Z=0.40500000 MULT= 4 ISPLIT= 8 -3: X=0.75800000 Y=0.75000000 Z=0.59500000 -3: X=0.74200000 Y=0.25000000 Z=0.09500000 -3: X=0.25800000 Y=0.75000000 Z=0.90500000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000