B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 7.907937 7.907937 18.939402 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.08820000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.91180000 -1: X=0.00000000 Y=0.75000000 Z=0.33820000 -1: X=0.50000000 Y=0.75000000 Z=0.16180000 Mg NPT= 781 R0=.000100000 RMT= 1.95 Z: 12.00000 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=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.25000000 Z=0.87500000 N NPT= 781 R0=.000100000 RMT= 1.95 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.75000000 Z=0.62500000 F NPT= 781 R0=.000100000 RMT= 2.05 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000