P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 19.065447 11.689846 11.625595 90.000000 90.000000 90.000000 ATOM -1: X=0.34460000 Y=0.10330000 Z=0.39100000 MULT= 8 ISPLIT= 8 -1: X=0.65540000 Y=0.89670000 Z=0.60900000 -1: X=0.84460000 Y=0.60330000 Z=0.10900000 -1: X=0.15540000 Y=0.39670000 Z=0.89100000 -1: X=0.15540000 Y=0.60330000 Z=0.39100000 -1: X=0.84460000 Y=0.39670000 Z=0.60900000 -1: X=0.65540000 Y=0.10330000 Z=0.10900000 -1: X=0.34460000 Y=0.89670000 Z=0.89100000 K NPT= 781 R0=.000050000 RMT= 2.48 Z: 19.00000 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=0.03290000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.96710000 Z=0.75000000 -2: X=0.50000000 Y=0.53290000 Z=0.25000000 -2: X=0.50000000 Y=0.46710000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.23 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.39970000 Y=0.30170000 Z=0.02160000 MULT= 8 ISPLIT= 8 -3: X=0.60030000 Y=0.69830000 Z=0.97840000 -3: X=0.89970000 Y=0.80170000 Z=0.47840000 -3: X=0.10030000 Y=0.19830000 Z=0.52160000 -3: X=0.10030000 Y=0.80170000 Z=0.02160000 -3: X=0.89970000 Y=0.19830000 Z=0.97840000 -3: X=0.60030000 Y=0.30170000 Z=0.47840000 -3: X=0.39970000 Y=0.69830000 Z=0.52160000 O NPT= 781 R0=.000100000 RMT= 1.92 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000