P LATTICE,NONEQUIV.ATOMS 7 128 P4/mnc MODE OF CALC=RELA unit=bohr 13.246980 13.246980 19.672049 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22500000 Y=0.72500000 Z=0.25000000 MULT= 8 ISPLIT= 8 -2: X=0.77500000 Y=0.27500000 Z=0.75000000 -2: X=0.27500000 Y=0.22500000 Z=0.25000000 -2: X=0.72500000 Y=0.77500000 Z=0.75000000 -2: X=0.27500000 Y=0.22500000 Z=0.75000000 -2: X=0.72500000 Y=0.77500000 Z=0.25000000 -2: X=0.77500000 Y=0.27500000 Z=0.25000000 -2: X=0.22500000 Y=0.72500000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.67 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=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.67 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 -5: X=0.00000000 Y=0.00000000 Z=0.18500000 MULT= 4 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.81500000 -5: X=0.50000000 Y=0.50000000 Z=0.68500000 -5: X=0.50000000 Y=0.50000000 Z=0.31500000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25000000 Y=0.07000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.75000000 Y=0.93000000 Z=0.00000000 -6: X=0.93000000 Y=0.25000000 Z=0.00000000 -6: X=0.07000000 Y=0.75000000 Z=0.00000000 -6: X=0.25000000 Y=0.57000000 Z=0.50000000 -6: X=0.75000000 Y=0.43000000 Z=0.50000000 -6: X=0.43000000 Y=0.25000000 Z=0.50000000 -6: X=0.57000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03500000 Y=0.29000000 Z=0.38000000 MULT=16 ISPLIT= 8 -7: X=0.96500000 Y=0.71000000 Z=0.62000000 -7: X=0.71000000 Y=0.03500000 Z=0.38000000 -7: X=0.29000000 Y=0.96500000 Z=0.62000000 -7: X=0.46500000 Y=0.79000000 Z=0.88000000 -7: X=0.53500000 Y=0.21000000 Z=0.12000000 -7: X=0.96500000 Y=0.71000000 Z=0.38000000 -7: X=0.03500000 Y=0.29000000 Z=0.62000000 -7: X=0.21000000 Y=0.46500000 Z=0.88000000 -7: X=0.79000000 Y=0.53500000 Z=0.12000000 -7: X=0.29000000 Y=0.96500000 Z=0.38000000 -7: X=0.71000000 Y=0.03500000 Z=0.62000000 -7: X=0.53500000 Y=0.21000000 Z=0.88000000 -7: X=0.46500000 Y=0.79000000 Z=0.12000000 -7: X=0.79000000 Y=0.53500000 Z=0.88000000 -7: X=0.21000000 Y=0.46500000 Z=0.12000000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000