P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 21.228616 8.194797 7.734649 90.000000 90.000000 90.000000 ATOM -1: X=0.12260000 Y=0.25000000 Z=0.01360000 MULT= 4 ISPLIT= 8 -1: X=0.87740000 Y=0.75000000 Z=0.98640000 -1: X=0.62260000 Y=0.25000000 Z=0.48640000 -1: X=0.37740000 Y=0.75000000 Z=0.51360000 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=0.35970000 Y=0.25000000 Z=0.01030000 MULT= 4 ISPLIT= 8 -2: X=0.64030000 Y=0.75000000 Z=0.98970000 -2: X=0.85970000 Y=0.25000000 Z=0.48970000 -2: X=0.14030000 Y=0.75000000 Z=0.51030000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000