P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 11.929085 8.837871 25.242206 90.000000 90.000000 90.000000 ATOM -1: X=0.48100000 Y=0.25000000 Z=0.63910000 MULT= 4 ISPLIT= 8 -1: X=0.51900000 Y=0.75000000 Z=0.36090000 -1: X=0.98100000 Y=0.25000000 Z=0.86090000 -1: X=0.01900000 Y=0.75000000 Z=0.13910000 Rb NPT= 781 R0=.000010000 RMT= 2.14 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01880000 Y=0.25000000 Z=0.38510000 MULT= 4 ISPLIT= 8 -2: X=0.98120000 Y=0.75000000 Z=0.61490000 -2: X=0.51880000 Y=0.25000000 Z=0.11490000 -2: X=0.48120000 Y=0.75000000 Z=0.88510000 Pb NPT= 781 R0=.000005000 RMT= 2.38 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 -3: X=0.02690000 Y=0.25000000 Z=0.14620000 MULT= 4 ISPLIT= 8 -3: X=0.97310000 Y=0.75000000 Z=0.85380000 -3: X=0.52690000 Y=0.25000000 Z=0.35380000 -3: X=0.47310000 Y=0.75000000 Z=0.64620000 F NPT= 781 R0=.000100000 RMT= 1.31 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 -4: X=0.02690000 Y=0.25000000 Z=0.04140000 MULT= 4 ISPLIT= 8 -4: X=0.97310000 Y=0.75000000 Z=0.95860000 -4: X=0.52690000 Y=0.25000000 Z=0.45860000 -4: X=0.47310000 Y=0.75000000 Z=0.54140000 F NPT= 781 R0=.000100000 RMT= 1.31 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 -5: X=0.31520000 Y=0.25000000 Z=0.26270000 MULT= 4 ISPLIT= 8 -5: X=0.68480000 Y=0.75000000 Z=0.73730000 -5: X=0.81520000 Y=0.25000000 Z=0.23730000 -5: X=0.18480000 Y=0.75000000 Z=0.76270000 F NPT= 781 R0=.000100000 RMT= 1.31 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000