P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 16.348399 10.754431 20.065112 90.000000 90.000000 90.000000 ATOM -1: X=0.24827000 Y=0.25000000 Z=0.39861000 MULT= 4 ISPLIT= 8 -1: X=0.75173000 Y=0.75000000 Z=0.60139000 -1: X=0.74827000 Y=0.25000000 Z=0.10139000 -1: X=0.25173000 Y=0.75000000 Z=0.89861000 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=0.16050000 Y=0.25000000 Z=0.07902000 MULT= 4 ISPLIT= 8 -2: X=0.83950000 Y=0.75000000 Z=0.92098000 -2: X=0.66050000 Y=0.25000000 Z=0.42098000 -2: X=0.33950000 Y=0.75000000 Z=0.57902000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01866000 Y=0.25000000 Z=0.68344000 MULT= 4 ISPLIT= 8 -3: X=0.98134000 Y=0.75000000 Z=0.31656000 -3: X=0.51866000 Y=0.25000000 Z=0.81656000 -3: X=0.48134000 Y=0.75000000 Z=0.18344000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000