B LATTICE,NONEQUIV.ATOMS 3 220 I-43d MODE OF CALC=RELA unit=bohr 19.836455 19.836455 19.836455 90.000000 90.000000 90.000000 ATOM -1: X=0.08746000 Y=0.08746000 Z=0.08746000 MULT= 8 ISPLIT= 4 -1: X=0.33746000 Y=0.66254000 Z=0.16254000 -1: X=0.08746000 Y=0.91254000 Z=0.41254000 -1: X=0.91254000 Y=0.41254000 Z=0.08746000 -1: X=0.16254000 Y=0.66254000 Z=0.83746000 -1: X=0.16254000 Y=0.33746000 Z=0.66254000 -1: X=0.91254000 Y=0.58746000 Z=0.41254000 -1: X=0.33746000 Y=0.33746000 Z=0.33746000 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 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.06948000 Y=0.12673000 Z=0.28873000 MULT=24 ISPLIT= 8 -3: X=0.37673000 Y=0.68052000 Z=0.96127000 -3: X=0.06948000 Y=0.87327000 Z=0.21127000 -3: X=0.28873000 Y=0.06948000 Z=0.12673000 -3: X=0.93052000 Y=0.37327000 Z=0.28873000 -3: X=0.12327000 Y=0.68052000 Z=0.03873000 -3: X=0.31948000 Y=0.46127000 Z=0.12327000 -3: X=0.12327000 Y=0.31948000 Z=0.46127000 -3: X=0.93052000 Y=0.62673000 Z=0.21127000 -3: X=0.71127000 Y=0.43052000 Z=0.12673000 -3: X=0.37673000 Y=0.31948000 Z=0.53873000 -3: X=0.18052000 Y=0.53873000 Z=0.62327000 -3: X=0.28873000 Y=0.93052000 Z=0.37327000 -3: X=0.18052000 Y=0.46127000 Z=0.87673000 -3: X=0.71127000 Y=0.56948000 Z=0.37327000 -3: X=0.31948000 Y=0.53873000 Z=0.37673000 -3: X=0.96127000 Y=0.37673000 Z=0.68052000 -3: X=0.12673000 Y=0.28873000 Z=0.06948000 -3: X=0.53873000 Y=0.62327000 Z=0.18052000 -3: X=0.87327000 Y=0.21127000 Z=0.06948000 -3: X=0.96127000 Y=0.62327000 Z=0.81948000 -3: X=0.87327000 Y=0.78873000 Z=0.43052000 -3: X=0.53873000 Y=0.37673000 Z=0.31948000 -3: X=0.12673000 Y=0.71127000 Z=0.43052000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000