P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.495754 8.702189 18.271762 90.000000 90.000000 90.000000 ATOM -1: X=0.29180000 Y=0.25000000 Z=0.37600000 MULT= 4 ISPLIT= 8 -1: X=0.70820000 Y=0.75000000 Z=0.62400000 -1: X=0.79180000 Y=0.25000000 Z=0.12400000 -1: X=0.20820000 Y=0.75000000 Z=0.87600000 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=0.14100000 Y=0.25000000 Z=0.05960000 MULT= 4 ISPLIT= 8 -2: X=0.85900000 Y=0.75000000 Z=0.94040000 -2: X=0.64100000 Y=0.25000000 Z=0.44040000 -2: X=0.35900000 Y=0.75000000 Z=0.55960000 Cl NPT= 781 R0=.000100000 RMT= 2.48 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=0.02970000 Y=0.25000000 Z=0.66950000 MULT= 4 ISPLIT= 8 -3: X=0.97030000 Y=0.75000000 Z=0.33050000 -3: X=0.52970000 Y=0.25000000 Z=0.83050000 -3: X=0.47030000 Y=0.75000000 Z=0.16950000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000