P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.747423 8.651166 17.402488 90.000000 90.000000 90.000000 ATOM -1: X=0.25380000 Y=0.25000000 Z=0.39600000 MULT= 4 ISPLIT= 8 -1: X=0.74620000 Y=0.75000000 Z=0.60400000 -1: X=0.75380000 Y=0.25000000 Z=0.10400000 -1: X=0.24620000 Y=0.75000000 Z=0.89600000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14160000 Y=0.25000000 Z=0.06750000 MULT= 4 ISPLIT= 8 -2: X=0.85840000 Y=0.75000000 Z=0.93250000 -2: X=0.64160000 Y=0.25000000 Z=0.43250000 -2: X=0.35840000 Y=0.75000000 Z=0.56750000 Cl NPT= 781 R0=.000100000 RMT= 2.45 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02680000 Y=0.25000000 Z=0.66780000 MULT= 4 ISPLIT= 8 -3: X=0.97320000 Y=0.75000000 Z=0.33220000 -3: X=0.52680000 Y=0.25000000 Z=0.83220000 -3: X=0.47320000 Y=0.75000000 Z=0.16780000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000