P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 9.473197 11.640713 5.548236 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.24 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41400000 Y=0.06800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.58600000 Y=0.93200000 Z=0.00000000 -2: X=0.08600000 Y=0.56800000 Z=0.50000000 -2: X=0.91400000 Y=0.43200000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.13 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000