P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 9.605478 5.956417 11.425284 90.000000 90.000000 90.000000 ATOM -1: X=0.24500000 Y=0.25000000 Z=0.39000000 MULT= 4 ISPLIT= 8 -1: X=0.75500000 Y=0.75000000 Z=0.61000000 -1: X=0.74500000 Y=0.25000000 Z=0.11000000 -1: X=0.25500000 Y=0.75000000 Z=0.89000000 Pb NPT= 781 R0=.000005000 RMT= 1.96 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=0.15300000 Y=0.25000000 Z=0.06000000 MULT= 4 ISPLIT= 8 -2: X=0.84700000 Y=0.75000000 Z=0.94000000 -2: X=0.65300000 Y=0.25000000 Z=0.44000000 -2: X=0.34700000 Y=0.75000000 Z=0.56000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.11000000 Y=0.25000000 Z=0.68300000 MULT= 4 ISPLIT= 8 -3: X=0.89000000 Y=0.75000000 Z=0.31700000 -3: X=0.61000000 Y=0.25000000 Z=0.81700000 -3: X=0.39000000 Y=0.75000000 Z=0.18300000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000