B LATTICE,NONEQUIV.ATOMS 4 142 I41/acd MODE OF CALC=RELA unit=bohr 16.165473 16.165473 40.768952 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.01858000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.98142000 -1: X=0.00000000 Y=0.75000000 Z=0.26858000 -1: X=0.50000000 Y=0.75000000 Z=0.23142000 -1: X=0.00000000 Y=0.25000000 Z=0.51858000 -1: X=0.00000000 Y=0.75000000 Z=0.48142000 -1: X=0.00000000 Y=0.75000000 Z=0.76858000 -1: X=0.50000000 Y=0.75000000 Z=0.73142000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19080000 Y=0.44080000 Z=0.12500000 MULT= 8 ISPLIT= 8 -2: X=0.80920000 Y=0.55920000 Z=0.87500000 -2: X=0.80920000 Y=0.94080000 Z=0.37500000 -2: X=0.69080000 Y=0.55920000 Z=0.12500000 -2: X=0.80920000 Y=0.44080000 Z=0.62500000 -2: X=0.19080000 Y=0.55920000 Z=0.37500000 -2: X=0.80920000 Y=0.05920000 Z=0.12500000 -2: X=0.19080000 Y=0.94080000 Z=0.87500000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.04608000 Y=0.02711000 Z=0.31168000 MULT=16 ISPLIT= 8 -3: X=0.95392000 Y=0.97289000 Z=0.68832000 -3: X=0.22289000 Y=0.79608000 Z=0.56168000 -3: X=0.27711000 Y=0.70392000 Z=0.93832000 -3: X=0.95392000 Y=0.02711000 Z=0.81168000 -3: X=0.04608000 Y=0.97289000 Z=0.18832000 -3: X=0.95392000 Y=0.47289000 Z=0.31168000 -3: X=0.04608000 Y=0.52711000 Z=0.68832000 -3: X=0.22289000 Y=0.70392000 Z=0.06168000 -3: X=0.27711000 Y=0.79608000 Z=0.43832000 -3: X=0.27711000 Y=0.20392000 Z=0.06168000 -3: X=0.22289000 Y=0.29608000 Z=0.43832000 -3: X=0.04608000 Y=0.47289000 Z=0.81168000 -3: X=0.95392000 Y=0.52711000 Z=0.18832000 -3: X=0.27711000 Y=0.29608000 Z=0.56168000 -3: X=0.22289000 Y=0.20392000 Z=0.93832000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27520000 Y=0.20109000 Z=0.18947000 MULT=16 ISPLIT= 8 -4: X=0.72480000 Y=0.79891000 Z=0.81053000 -4: X=0.04891000 Y=0.02520000 Z=0.43947000 -4: X=0.45109000 Y=0.47480000 Z=0.06053000 -4: X=0.72480000 Y=0.20109000 Z=0.68947000 -4: X=0.27520000 Y=0.79891000 Z=0.31053000 -4: X=0.72480000 Y=0.29891000 Z=0.18947000 -4: X=0.27520000 Y=0.70109000 Z=0.81053000 -4: X=0.04891000 Y=0.47480000 Z=0.93947000 -4: X=0.45109000 Y=0.02520000 Z=0.56053000 -4: X=0.45109000 Y=0.97480000 Z=0.93947000 -4: X=0.04891000 Y=0.52520000 Z=0.56053000 -4: X=0.27520000 Y=0.29891000 Z=0.68947000 -4: X=0.72480000 Y=0.70109000 Z=0.31053000 -4: X=0.45109000 Y=0.52520000 Z=0.43947000 -4: X=0.04891000 Y=0.97480000 Z=0.06053000 Ga NPT= 781 R0=.000050000 RMT= 2.28 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000