P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.194549 14.491176 9.528188 90.000000 90.000000 90.000000 ATOM -1: X=0.02560000 Y=0.25000000 Z=0.51460000 MULT= 4 ISPLIT= 8 -1: X=0.97440000 Y=0.75000000 Z=0.48540000 -1: X=0.52560000 Y=0.25000000 Z=0.98540000 -1: X=0.47440000 Y=0.75000000 Z=0.01460000 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10500000 Y=0.25000000 Z=0.16700000 MULT= 4 ISPLIT= 8 -3: X=0.89500000 Y=0.75000000 Z=0.83300000 -3: X=0.60500000 Y=0.25000000 Z=0.33300000 -3: X=0.39500000 Y=0.75000000 Z=0.66700000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21020000 Y=0.08590000 Z=0.62480000 MULT= 8 ISPLIT= 8 -4: X=0.78980000 Y=0.91410000 Z=0.37520000 -4: X=0.71020000 Y=0.08590000 Z=0.87520000 -4: X=0.28980000 Y=0.91410000 Z=0.12480000 -4: X=0.28980000 Y=0.58590000 Z=0.12480000 -4: X=0.71020000 Y=0.41410000 Z=0.87520000 -4: X=0.78980000 Y=0.58590000 Z=0.37520000 -4: X=0.21020000 Y=0.41410000 Z=0.62480000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000