P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.173616 7.362373 14.458295 90.000000 90.000000 90.000000 ATOM -1: X=0.24600000 Y=0.25000000 Z=0.39500000 MULT= 4 ISPLIT= 8 -1: X=0.75400000 Y=0.75000000 Z=0.60500000 -1: X=0.74600000 Y=0.25000000 Z=0.10500000 -1: X=0.25400000 Y=0.75000000 Z=0.89500000 Pb NPT= 781 R0=.000005000 RMT= 2.45 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=0.14000000 Y=0.25000000 Z=0.06300000 MULT= 4 ISPLIT= 8 -2: X=0.86000000 Y=0.75000000 Z=0.93700000 -2: X=0.64000000 Y=0.25000000 Z=0.43700000 -2: X=0.36000000 Y=0.75000000 Z=0.56300000 F NPT= 781 R0=.000100000 RMT= 2.11 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03200000 Y=0.25000000 Z=0.65600000 MULT= 4 ISPLIT= 8 -3: X=0.96800000 Y=0.75000000 Z=0.34400000 -3: X=0.53200000 Y=0.25000000 Z=0.84400000 -3: X=0.46800000 Y=0.75000000 Z=0.15600000 F NPT= 781 R0=.000100000 RMT= 2.11 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000