P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.444715 12.606552 9.579211 90.000000 90.000000 90.000000 ATOM -1: X=0.34363000 Y=0.00070000 Z=0.32450000 MULT= 8 ISPLIT= 8 -1: X=0.65637000 Y=0.99930000 Z=0.67550000 -1: X=0.84363000 Y=0.00070000 Z=0.17550000 -1: X=0.15637000 Y=0.99930000 Z=0.82450000 -1: X=0.15637000 Y=0.50070000 Z=0.82450000 -1: X=0.84363000 Y=0.49930000 Z=0.17550000 -1: X=0.65637000 Y=0.50070000 Z=0.67550000 -1: X=0.34363000 Y=0.49930000 Z=0.32450000 Zn NPT= 781 R0=.000050000 RMT= 1.98 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 -2: X=0.09350000 Y=0.25000000 Z=0.32150000 MULT= 4 ISPLIT= 8 -2: X=0.90650000 Y=0.75000000 Z=0.67850000 -2: X=0.59350000 Y=0.25000000 Z=0.17850000 -2: X=0.40650000 Y=0.75000000 Z=0.82150000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.10780000 Y=0.25000000 Z=0.65000000 MULT= 4 ISPLIT= 8 -3: X=0.89220000 Y=0.75000000 Z=0.35000000 -3: X=0.60780000 Y=0.25000000 Z=0.85000000 -3: X=0.39220000 Y=0.75000000 Z=0.15000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.44570000 Y=0.25000000 Z=0.26200000 MULT= 4 ISPLIT= 8 -4: X=0.55430000 Y=0.75000000 Z=0.73800000 -4: X=0.94570000 Y=0.25000000 Z=0.23800000 -4: X=0.05430000 Y=0.75000000 Z=0.76200000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -5: X=0.16050000 Y=0.04560000 Z=0.20700000 MULT= 8 ISPLIT= 8 -5: X=0.83950000 Y=0.95440000 Z=0.79300000 -5: X=0.66050000 Y=0.04560000 Z=0.29300000 -5: X=0.33950000 Y=0.95440000 Z=0.70700000 -5: X=0.33950000 Y=0.54560000 Z=0.70700000 -5: X=0.66050000 Y=0.45440000 Z=0.29300000 -5: X=0.83950000 Y=0.54560000 Z=0.79300000 -5: X=0.16050000 Y=0.45440000 Z=0.20700000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000