P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 11.999761 8.225978 8.545342 90.000000 90.000000 90.000000 ATOM -1: X=0.34600000 Y=0.10700000 Z=0.39700000 MULT= 8 ISPLIT= 8 -1: X=0.65400000 Y=0.89300000 Z=0.60300000 -1: X=0.84600000 Y=0.60700000 Z=0.10300000 -1: X=0.15400000 Y=0.39300000 Z=0.89700000 -1: X=0.15400000 Y=0.60700000 Z=0.39700000 -1: X=0.84600000 Y=0.39300000 Z=0.60300000 -1: X=0.65400000 Y=0.10700000 Z=0.10300000 -1: X=0.34600000 Y=0.89300000 Z=0.89700000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.05900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.94100000 Z=0.75000000 -2: X=0.50000000 Y=0.55900000 Z=0.25000000 -2: X=0.50000000 Y=0.44100000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.38700000 Y=0.25400000 Z=0.04000000 MULT= 8 ISPLIT= 8 -3: X=0.61300000 Y=0.74600000 Z=0.96000000 -3: X=0.88700000 Y=0.75400000 Z=0.46000000 -3: X=0.11300000 Y=0.24600000 Z=0.54000000 -3: X=0.11300000 Y=0.75400000 Z=0.04000000 -3: X=0.88700000 Y=0.24600000 Z=0.96000000 -3: X=0.61300000 Y=0.25400000 Z=0.46000000 -3: X=0.38700000 Y=0.74600000 Z=0.54000000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000