CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 13.732640 32.658247 20.926827 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17276000 Z=0.11344000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.82724000 Z=0.88656000 -1: X=0.00000000 Y=0.17276000 Z=0.38656000 -1: X=0.00000000 Y=0.82724000 Z=0.61344000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.22270000 Y=0.04768000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.77730000 Y=0.95232000 Z=0.75000000 -2: X=0.77730000 Y=0.04768000 Z=0.25000000 -2: X=0.22270000 Y=0.95232000 Z=0.75000000 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=0.00000000 Y=0.38780000 Z=0.05420000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.61220000 Z=0.94580000 -3: X=0.00000000 Y=0.38780000 Z=0.44580000 -3: X=0.00000000 Y=0.61220000 Z=0.55420000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.76750000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.23250000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000