P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.171391 8.106925 16.440617 90.000000 90.000000 90.000000 ATOM -1: X=0.23800000 Y=0.25000000 Z=0.38400000 MULT= 4 ISPLIT= 8 -1: X=0.76200000 Y=0.75000000 Z=0.61600000 -1: X=0.73800000 Y=0.25000000 Z=0.11600000 -1: X=0.26200000 Y=0.75000000 Z=0.88400000 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=0.14300000 Y=0.25000000 Z=0.06500000 MULT= 4 ISPLIT= 8 -2: X=0.85700000 Y=0.75000000 Z=0.93500000 -2: X=0.64300000 Y=0.25000000 Z=0.43500000 -2: X=0.35700000 Y=0.75000000 Z=0.56500000 Cl NPT= 781 R0=.000100000 RMT= 2.36 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=0.02300000 Y=0.25000000 Z=0.70000000 MULT= 4 ISPLIT= 8 -3: X=0.97700000 Y=0.75000000 Z=0.30000000 -3: X=0.52300000 Y=0.25000000 Z=0.80000000 -3: X=0.47700000 Y=0.75000000 Z=0.20000000 Cl NPT= 781 R0=.000100000 RMT= 2.36 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000