P LATTICE,NONEQUIV.ATOMS 1 138 P42/ncm MODE OF CALC=RELA unit=bohr 16.176056 16.176056 11.565124 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.58300000 Z=0.14300000 MULT=16 ISPLIT= 8 -1: X=0.87500000 Y=0.41700000 Z=0.85700000 -1: X=0.91700000 Y=0.12500000 Z=0.64300000 -1: X=0.08300000 Y=0.87500000 Z=0.35700000 -1: X=0.37500000 Y=0.58300000 Z=0.64300000 -1: X=0.62500000 Y=0.41700000 Z=0.35700000 -1: X=0.37500000 Y=0.91700000 Z=0.14300000 -1: X=0.62500000 Y=0.08300000 Z=0.85700000 -1: X=0.91700000 Y=0.37500000 Z=0.14300000 -1: X=0.08300000 Y=0.62500000 Z=0.85700000 -1: X=0.58300000 Y=0.37500000 Z=0.64300000 -1: X=0.41700000 Y=0.62500000 Z=0.35700000 -1: X=0.12500000 Y=0.91700000 Z=0.64300000 -1: X=0.87500000 Y=0.08300000 Z=0.35700000 -1: X=0.58300000 Y=0.12500000 Z=0.14300000 -1: X=0.41700000 Y=0.87500000 Z=0.85700000 Cl NPT= 781 R0=.000100000 RMT= 1.71 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000