P LATTICE,NONEQUIV.ATOMS 6 59 Pmmn MODE OF CALC=RELA unit=bohr 13.659885 13.653649 11.834221 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.52000000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.48000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.48200000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.51800000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.03040000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.96960000 Z=0.00000000 -4: X=0.75000000 Y=0.53040000 Z=0.00000000 -4: X=0.25000000 Y=0.46960000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.54000000 Y=0.25000000 Z=0.03300000 MULT= 4 ISPLIT= 8 -5: X=0.46000000 Y=0.75000000 Z=0.96700000 -5: X=0.04000000 Y=0.75000000 Z=0.96700000 -5: X=0.96000000 Y=0.25000000 Z=0.03300000 F NPT= 781 R0=.000100000 RMT= 1.68 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 -6: X=0.00100000 Y=0.51860000 Z=0.27860000 MULT= 8 ISPLIT= 8 -6: X=0.99900000 Y=0.48140000 Z=0.72140000 -6: X=0.50100000 Y=0.01860000 Z=0.72140000 -6: X=0.49900000 Y=0.98140000 Z=0.27860000 -6: X=0.49900000 Y=0.51860000 Z=0.27860000 -6: X=0.50100000 Y=0.48140000 Z=0.72140000 -6: X=0.99900000 Y=0.01860000 Z=0.72140000 -6: X=0.00100000 Y=0.98140000 Z=0.27860000 F NPT= 781 R0=.000100000 RMT= 1.68 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000