B LATTICE,NONEQUIV.ATOMS 8 74 Imma MODE OF CALC=RELA unit=bohr 10.845327 21.757173 15.750867 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.90 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 -2: X=0.00000000 Y=0.25000000 Z=0.03300000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.96700000 Mg NPT= 781 R0=.000100000 RMT= 1.90 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 -3: X=0.25000000 Y=0.62860000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.37140000 Z=0.75000000 -3: X=0.25000000 Y=0.12860000 Z=0.75000000 -3: X=0.75000000 Y=0.87140000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 1.90 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 -4: X=0.00000000 Y=0.12030000 Z=0.38320000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.87970000 Z=0.61680000 -4: X=0.00000000 Y=0.62030000 Z=0.61680000 -4: X=0.00000000 Y=0.37970000 Z=0.38320000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.78480000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.21520000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -6: X=0.00000000 Y=0.25000000 Z=0.28460000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.71540000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -7: X=0.00000000 Y=0.00880000 Z=0.25510000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.99120000 Z=0.74490000 -7: X=0.00000000 Y=0.50880000 Z=0.74490000 -7: X=0.00000000 Y=0.49120000 Z=0.25510000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -8: X=0.26570000 Y=0.12550000 Z=0.00610000 MULT= 8 ISPLIT= 8 -8: X=0.73430000 Y=0.87450000 Z=0.99390000 -8: X=0.26570000 Y=0.62550000 Z=0.99390000 -8: X=0.73430000 Y=0.37450000 Z=0.00610000 -8: X=0.73430000 Y=0.12550000 Z=0.00610000 -8: X=0.26570000 Y=0.87450000 Z=0.99390000 -8: X=0.73430000 Y=0.62550000 Z=0.99390000 -8: X=0.26570000 Y=0.37450000 Z=0.00610000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000