B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 7.808348 7.808348 50.270495 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 -1: X=0.00000000 Y=0.75000000 Z=0.37500000 -1: X=0.50000000 Y=0.75000000 Z=0.12500000 Al NPT= 781 R0=.000100000 RMT= 2.50000 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=0.00000000 Y=0.25000000 Z=0.78900000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.21100000 -2: X=0.00000000 Y=0.75000000 Z=0.03900000 -2: X=0.50000000 Y=0.75000000 Z=0.46100000 Al NPT= 781 R0=.000100000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.25000000 Z=0.30100000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.69900000 -3: X=0.00000000 Y=0.75000000 Z=0.55100000 -3: X=0.50000000 Y=0.75000000 Z=0.94900000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000