P LATTICE,NONEQUIV.ATOMS 3 92 P41212 MODE OF CALC=RELA unit=bohr 9.599809 9.599809 35.130009 90.000000 90.000000 90.000000 ATOM -1: X=0.13400000 Y=0.34600000 Z=0.30030000 MULT= 8 ISPLIT= 8 -1: X=0.15400000 Y=0.63400000 Z=0.55030000 -1: X=0.63400000 Y=0.15400000 Z=0.44970000 -1: X=0.86600000 Y=0.65400000 Z=0.80030000 -1: X=0.34600000 Y=0.13400000 Z=0.69970000 -1: X=0.84600000 Y=0.36600000 Z=0.05030000 -1: X=0.36600000 Y=0.84600000 Z=0.94970000 -1: X=0.65400000 Y=0.86600000 Z=0.19970000 Zn NPT= 781 R0=.000050000 RMT= 2.49 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=0.31500000 Y=0.20200000 Z=0.19030000 MULT= 8 ISPLIT= 8 -2: X=0.29800000 Y=0.81500000 Z=0.44030000 -2: X=0.81500000 Y=0.29800000 Z=0.55970000 -2: X=0.68500000 Y=0.79800000 Z=0.69030000 -2: X=0.20200000 Y=0.31500000 Z=0.80970000 -2: X=0.70200000 Y=0.18500000 Z=0.94030000 -2: X=0.18500000 Y=0.70200000 Z=0.05970000 -2: X=0.79800000 Y=0.68500000 Z=0.30970000 P NPT= 781 R0=.000100000 RMT= 1.94 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=0.01000000 Y=0.02000000 Z=0.12610000 MULT= 8 ISPLIT= 8 -3: X=0.48000000 Y=0.51000000 Z=0.37610000 -3: X=0.51000000 Y=0.48000000 Z=0.62390000 -3: X=0.99000000 Y=0.98000000 Z=0.62610000 -3: X=0.02000000 Y=0.01000000 Z=0.87390000 -3: X=0.52000000 Y=0.49000000 Z=0.87610000 -3: X=0.49000000 Y=0.52000000 Z=0.12390000 -3: X=0.98000000 Y=0.99000000 Z=0.37390000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000