B LATTICE,NONEQUIV.ATOMS 8 46 Ima2 MODE OF CALC=RELA unit=bohr 18.836790 13.766655 13.324459 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.74540000 Z=0.25440000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25460000 Z=0.25440000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 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=0.24900000 Z=0.25220000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75100000 Z=0.25220000 Mg NPT= 781 R0=.000100000 RMT= 1.77 Z: 12.00000 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=0.00000000 Z=0.50250000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.00250000 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 -5: X=0.25000000 Y=0.13640000 Z=0.00430000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.86360000 Z=0.00430000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.58510000 Y=0.27910000 Z=0.00420000 MULT= 4 ISPLIT= 8 -6: X=0.41490000 Y=0.72090000 Z=0.00420000 -6: X=0.41490000 Y=0.77910000 Z=0.50420000 -6: X=0.58510000 Y=0.22090000 Z=0.50420000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11240000 Y=0.43130000 Z=0.18740000 MULT= 4 ISPLIT= 8 -7: X=0.88760000 Y=0.56870000 Z=0.18740000 -7: X=0.88760000 Y=0.93130000 Z=0.68740000 -7: X=0.11240000 Y=0.06870000 Z=0.68740000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.11280000 Y=0.07060000 Z=0.31920000 MULT= 4 ISPLIT= 8 -8: X=0.88720000 Y=0.92940000 Z=0.31920000 -8: X=0.88720000 Y=0.57060000 Z=0.81920000 -8: X=0.11280000 Y=0.42940000 Z=0.81920000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000