B LATTICE,NONEQUIV.ATOMS 3 220 I-43d MODE OF CALC=RELA unit=bohr 19.421849 19.421849 19.421849 90.000000 90.000000 90.000000 ATOM -1: X=0.08490000 Y=0.08490000 Z=0.08490000 MULT= 8 ISPLIT= 4 -1: X=0.33490000 Y=0.66510000 Z=0.16510000 -1: X=0.08490000 Y=0.91510000 Z=0.41510000 -1: X=0.91510000 Y=0.41510000 Z=0.08490000 -1: X=0.16510000 Y=0.66510000 Z=0.83490000 -1: X=0.16510000 Y=0.33490000 Z=0.66510000 -1: X=0.91510000 Y=0.58490000 Z=0.41510000 -1: X=0.33490000 Y=0.33490000 Z=0.33490000 Bi NPT= 781 R0=.000005000 RMT= 2.23 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -3: X=0.06030000 Y=0.13300000 Z=0.28780000 MULT=24 ISPLIT= 8 -3: X=0.38300000 Y=0.68970000 Z=0.96220000 -3: X=0.06030000 Y=0.86700000 Z=0.21220000 -3: X=0.28780000 Y=0.06030000 Z=0.13300000 -3: X=0.93970000 Y=0.36700000 Z=0.28780000 -3: X=0.11700000 Y=0.68970000 Z=0.03780000 -3: X=0.31030000 Y=0.46220000 Z=0.11700000 -3: X=0.11700000 Y=0.31030000 Z=0.46220000 -3: X=0.93970000 Y=0.63300000 Z=0.21220000 -3: X=0.71220000 Y=0.43970000 Z=0.13300000 -3: X=0.38300000 Y=0.31030000 Z=0.53780000 -3: X=0.18970000 Y=0.53780000 Z=0.61700000 -3: X=0.28780000 Y=0.93970000 Z=0.36700000 -3: X=0.18970000 Y=0.46220000 Z=0.88300000 -3: X=0.71220000 Y=0.56030000 Z=0.36700000 -3: X=0.31030000 Y=0.53780000 Z=0.38300000 -3: X=0.96220000 Y=0.38300000 Z=0.68970000 -3: X=0.13300000 Y=0.28780000 Z=0.06030000 -3: X=0.53780000 Y=0.61700000 Z=0.18970000 -3: X=0.86700000 Y=0.21220000 Z=0.06030000 -3: X=0.96220000 Y=0.61700000 Z=0.81030000 -3: X=0.86700000 Y=0.78780000 Z=0.43970000 -3: X=0.53780000 Y=0.38300000 Z=0.31030000 -3: X=0.13300000 Y=0.71220000 Z=0.43970000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000