CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 5.296902 17.500754 17.873030 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.11070000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.88930000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.91 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.36550000 Z=0.07330000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.63450000 Z=0.92670000 -2: X=0.00000000 Y=0.36550000 Z=0.42670000 -2: X=0.00000000 Y=0.63450000 Z=0.57330000 Al NPT= 781 R0=.000100000 RMT= 1.74 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.45230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.54770000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.74 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=0.00000000 Y=0.27000000 Z=0.61020000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.73000000 Z=0.38980000 -5: X=0.00000000 Y=0.27000000 Z=0.88980000 -5: X=0.00000000 Y=0.73000000 Z=0.11020000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000