P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 6.821911 6.840809 14.494199 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.43000000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.57000000 Al NPT= 781 R0=.000100000 RMT= 1.70 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 -2: X=0.25000000 Y=0.25000000 Z=0.56000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.44000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 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=0.20000000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.80000000 Cl NPT= 781 R0=.000100000 RMT= 2.37 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000