B LATTICE,NONEQUIV.ATOMS 3 220 I-43d MODE OF CALC=RELA unit=bohr 20.376917 20.376917 20.376917 90.000000 90.000000 90.000000 ATOM -1: X=0.20840000 Y=0.20840000 Z=0.20840000 MULT= 8 ISPLIT= 4 -1: X=0.45840000 Y=0.54160000 Z=0.04160000 -1: X=0.20840000 Y=0.79160000 Z=0.29160000 -1: X=0.79160000 Y=0.29160000 Z=0.20840000 -1: X=0.04160000 Y=0.54160000 Z=0.95840000 -1: X=0.04160000 Y=0.45840000 Z=0.54160000 -1: X=0.79160000 Y=0.70840000 Z=0.29160000 -1: X=0.45840000 Y=0.45840000 Z=0.45840000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 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 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.04000000 Y=0.37100000 Z=0.15400000 MULT=24 ISPLIT= 8 -3: X=0.62100000 Y=0.71000000 Z=0.09600000 -3: X=0.04000000 Y=0.62900000 Z=0.34600000 -3: X=0.15400000 Y=0.04000000 Z=0.37100000 -3: X=0.96000000 Y=0.12900000 Z=0.15400000 -3: X=0.87900000 Y=0.71000000 Z=0.90400000 -3: X=0.29000000 Y=0.59600000 Z=0.87900000 -3: X=0.87900000 Y=0.29000000 Z=0.59600000 -3: X=0.96000000 Y=0.87100000 Z=0.34600000 -3: X=0.84600000 Y=0.46000000 Z=0.37100000 -3: X=0.62100000 Y=0.29000000 Z=0.40400000 -3: X=0.21000000 Y=0.40400000 Z=0.37900000 -3: X=0.15400000 Y=0.96000000 Z=0.12900000 -3: X=0.21000000 Y=0.59600000 Z=0.12100000 -3: X=0.84600000 Y=0.54000000 Z=0.12900000 -3: X=0.29000000 Y=0.40400000 Z=0.62100000 -3: X=0.09600000 Y=0.62100000 Z=0.71000000 -3: X=0.37100000 Y=0.15400000 Z=0.04000000 -3: X=0.40400000 Y=0.37900000 Z=0.21000000 -3: X=0.62900000 Y=0.34600000 Z=0.04000000 -3: X=0.09600000 Y=0.37900000 Z=0.79000000 -3: X=0.62900000 Y=0.65400000 Z=0.46000000 -3: X=0.40400000 Y=0.62100000 Z=0.29000000 -3: X=0.37100000 Y=0.84600000 Z=0.46000000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000