P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 15.419598 16.616740 13.280617 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.07680000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.92320000 Z=0.75000000 -1: X=0.50000000 Y=0.57680000 Z=0.25000000 -1: X=0.50000000 Y=0.42320000 Z=0.75000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.69880000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.30120000 Z=0.75000000 -2: X=0.50000000 Y=0.19880000 Z=0.25000000 -2: X=0.50000000 Y=0.80120000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.15830000 Y=0.40740000 Z=0.38530000 MULT= 8 ISPLIT= 8 -3: X=0.84170000 Y=0.59260000 Z=0.61470000 -3: X=0.65830000 Y=0.90740000 Z=0.11470000 -3: X=0.34170000 Y=0.09260000 Z=0.88530000 -3: X=0.34170000 Y=0.90740000 Z=0.38530000 -3: X=0.65830000 Y=0.09260000 Z=0.61470000 -3: X=0.84170000 Y=0.40740000 Z=0.11470000 -3: X=0.15830000 Y=0.59260000 Z=0.88530000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18700000 Y=0.32800000 Z=0.02500000 MULT= 8 ISPLIT= 8 -4: X=0.81300000 Y=0.67200000 Z=0.97500000 -4: X=0.68700000 Y=0.82800000 Z=0.47500000 -4: X=0.31300000 Y=0.17200000 Z=0.52500000 -4: X=0.31300000 Y=0.82800000 Z=0.02500000 -4: X=0.68700000 Y=0.17200000 Z=0.97500000 -4: X=0.81300000 Y=0.32800000 Z=0.47500000 -4: X=0.18700000 Y=0.67200000 Z=0.52500000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000