P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 19.331898 8.787227 8.843918 90.000000 90.000000117.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 1.71 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33700000 Y=0.34000000 Z=0.02800000 MULT= 4 ISPLIT= 8 -2: X=0.66300000 Y=0.66000000 Z=0.97200000 -2: X=0.16300000 Y=0.16000000 Z=0.52800000 -2: X=0.83700000 Y=0.84000000 Z=0.47200000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00800000 Y=0.74800000 Z=0.25200000 MULT= 4 ISPLIT= 8 -3: X=0.99200000 Y=0.25200000 Z=0.74800000 -3: X=0.49200000 Y=0.75200000 Z=0.75200000 -3: X=0.50800000 Y=0.24800000 Z=0.24800000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -4: X=0.35900000 Y=0.04300000 Z=0.33300000 MULT= 4 ISPLIT= 8 -4: X=0.64100000 Y=0.95700000 Z=0.66700000 -4: X=0.14100000 Y=0.45700000 Z=0.83300000 -4: X=0.85900000 Y=0.54300000 Z=0.16700000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -5: X=0.14600000 Y=0.32600000 Z=0.18300000 MULT= 4 ISPLIT= 8 -5: X=0.85400000 Y=0.67400000 Z=0.81700000 -5: X=0.35400000 Y=0.17400000 Z=0.68300000 -5: X=0.64600000 Y=0.82600000 Z=0.31700000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000