P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 13.246980 8.448966 10.491759 90.000000 90.000000 90.000000 ATOM -1: X=0.18500000 Y=0.25000000 Z=0.64400000 MULT= 4 ISPLIT= 8 -1: X=0.81500000 Y=0.75000000 Z=0.35600000 -1: X=0.68500000 Y=0.25000000 Z=0.85600000 -1: X=0.31500000 Y=0.75000000 Z=0.14400000 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=0.04000000 Y=0.25000000 Z=0.15300000 MULT= 4 ISPLIT= 8 -2: X=0.96000000 Y=0.75000000 Z=0.84700000 -2: X=0.54000000 Y=0.25000000 Z=0.34700000 -2: X=0.46000000 Y=0.75000000 Z=0.65300000 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