P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 11.909054 12.132042 8.730535 90.000000 90.000000 90.000000 ATOM -1: X=0.05100000 Y=0.05500000 Z=0.74600000 MULT= 8 ISPLIT= 8 -1: X=0.94900000 Y=0.94500000 Z=0.25400000 -1: X=0.55100000 Y=0.55500000 Z=0.25400000 -1: X=0.44900000 Y=0.44500000 Z=0.74600000 -1: X=0.44900000 Y=0.05500000 Z=0.74600000 -1: X=0.55100000 Y=0.94500000 Z=0.25400000 -1: X=0.94900000 Y=0.55500000 Z=0.25400000 -1: X=0.05100000 Y=0.44500000 Z=0.74600000 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 -2: X=0.25000000 Y=0.75000000 Z=0.78800000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.21200000 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=0.25000000 Y=0.25000000 Z=0.22600000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.77400000 Al NPT= 781 R0=.000100000 RMT= 1.64 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=0.01600000 Y=0.25000000 Z=0.43000000 MULT= 4 ISPLIT= 8 -4: X=0.98400000 Y=0.75000000 Z=0.57000000 -4: X=0.51600000 Y=0.75000000 Z=0.57000000 -4: X=0.48400000 Y=0.25000000 Z=0.43000000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.01800000 Z=0.01500000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.98200000 Z=0.98500000 -5: X=0.75000000 Y=0.51800000 Z=0.98500000 -5: X=0.25000000 Y=0.48200000 Z=0.01500000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000