P LATTICE,NONEQUIV.ATOMS 3 92 P41212 MODE OF CALC=RELA unit=bohr 9.477732 9.477732 27.476240 90.000000 90.000000 90.000000 ATOM -1: X=0.28500000 Y=0.28500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.21500000 Y=0.78500000 Z=0.25000000 -1: X=0.78500000 Y=0.21500000 Z=0.75000000 -1: X=0.71500000 Y=0.71500000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02500000 Y=0.07200000 Z=0.11700000 MULT= 8 ISPLIT= 8 -2: X=0.42800000 Y=0.52500000 Z=0.36700000 -2: X=0.52500000 Y=0.42800000 Z=0.63300000 -2: X=0.97500000 Y=0.92800000 Z=0.61700000 -2: X=0.07200000 Y=0.02500000 Z=0.88300000 -2: X=0.57200000 Y=0.47500000 Z=0.86700000 -2: X=0.47500000 Y=0.57200000 Z=0.13300000 -2: X=0.92800000 Y=0.97500000 Z=0.38300000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09300000 Y=0.33100000 Z=0.45100000 MULT= 8 ISPLIT= 8 -3: X=0.16900000 Y=0.59300000 Z=0.70100000 -3: X=0.59300000 Y=0.16900000 Z=0.29900000 -3: X=0.90700000 Y=0.66900000 Z=0.95100000 -3: X=0.33100000 Y=0.09300000 Z=0.54900000 -3: X=0.83100000 Y=0.40700000 Z=0.20100000 -3: X=0.40700000 Y=0.83100000 Z=0.79900000 -3: X=0.66900000 Y=0.90700000 Z=0.04900000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000