P LATTICE,NONEQUIV.ATOMS 4 55 Pbam MODE OF CALC=RELA unit=bohr 12.944624 13.273436 6.665064 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22500000 Y=0.05000000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.77500000 Y=0.95000000 Z=0.50000000 -3: X=0.27500000 Y=0.55000000 Z=0.50000000 -3: X=0.72500000 Y=0.45000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08000000 Y=0.32500000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.92000000 Y=0.67500000 Z=0.00000000 -4: X=0.42000000 Y=0.82500000 Z=0.00000000 -4: X=0.58000000 Y=0.17500000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000