P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.215525 17.198398 21.724292 90.000000 90.000000 90.000000 ATOM -1: X=0.27740000 Y=0.25000000 Z=0.64910000 MULT= 4 ISPLIT= 8 -1: X=0.72260000 Y=0.75000000 Z=0.35090000 -1: X=0.77740000 Y=0.25000000 Z=0.85090000 -1: X=0.22260000 Y=0.75000000 Z=0.14910000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.22830000 Y=0.05250000 Z=0.35190000 MULT= 8 ISPLIT= 8 -2: X=0.77170000 Y=0.94750000 Z=0.64810000 -2: X=0.72830000 Y=0.05250000 Z=0.14810000 -2: X=0.27170000 Y=0.94750000 Z=0.85190000 -2: X=0.27170000 Y=0.55250000 Z=0.85190000 -2: X=0.72830000 Y=0.44750000 Z=0.14810000 -2: X=0.77170000 Y=0.55250000 Z=0.64810000 -2: X=0.22830000 Y=0.44750000 Z=0.35190000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24500000 Y=0.25000000 Z=0.06440000 MULT= 4 ISPLIT= 8 -3: X=0.75500000 Y=0.75000000 Z=0.93560000 -3: X=0.74500000 Y=0.25000000 Z=0.43560000 -3: X=0.25500000 Y=0.75000000 Z=0.56440000 P NPT= 781 R0=.000100000 RMT= 2.50000 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000