P LATTICE,NONEQUIV.ATOMS 5 47 Pmmm MODE OF CALC=RELA unit=bohr 7.245210 13.776104 47.734482 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 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=0.50000000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.87500000 -4: X=0.00000000 Y=0.25000000 Z=0.87500000 -4: X=0.00000000 Y=0.75000000 Z=0.12500000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.62500000 -5: X=0.00000000 Y=0.25000000 Z=0.62500000 -5: X=0.00000000 Y=0.75000000 Z=0.37500000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000