P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 9.042340 11.001986 10.026887 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.66500000 Z=0.75000000 -1: X=0.50000000 Y=0.83500000 Z=0.25000000 -1: X=0.50000000 Y=0.16500000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.08 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.27000000 Y=0.10700000 Z=0.07800000 MULT= 8 ISPLIT= 8 -2: X=0.73000000 Y=0.89300000 Z=0.92200000 -2: X=0.77000000 Y=0.60700000 Z=0.42200000 -2: X=0.23000000 Y=0.39300000 Z=0.57800000 -2: X=0.23000000 Y=0.60700000 Z=0.07800000 -2: X=0.77000000 Y=0.39300000 Z=0.92200000 -2: X=0.73000000 Y=0.10700000 Z=0.42200000 -2: X=0.27000000 Y=0.89300000 Z=0.57800000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000