B LATTICE,NONEQUIV.ATOMS 4 217 I-43m MODE OF CALC=RELA unit=bohr 19.709844 19.709844 19.709844 90.000000 90.000000 90.000000 ATOM -1: X=0.19500000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.00000000 Y=0.80500000 Z=0.00000000 -1: X=0.00000000 Y=0.19500000 Z=0.00000000 -1: X=0.80500000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.80500000 -1: X=0.00000000 Y=0.00000000 Z=0.19500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.50000000 Y=0.75000000 Z=0.00000000 -2: X=0.75000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.25000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 2.41 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=0.20720000 Y=0.20720000 Z=0.20720000 MULT= 4 ISPLIT= 4 -3: X=0.20720000 Y=0.79280000 Z=0.79280000 -3: X=0.79280000 Y=0.79280000 Z=0.20720000 -3: X=0.79280000 Y=0.20720000 Z=0.79280000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.37260000 Y=0.37260000 Z=0.13760000 MULT=12 ISPLIT= 8 -4: X=0.37260000 Y=0.62740000 Z=0.86240000 -4: X=0.13760000 Y=0.37260000 Z=0.37260000 -4: X=0.62740000 Y=0.62740000 Z=0.13760000 -4: X=0.37260000 Y=0.86240000 Z=0.62740000 -4: X=0.62740000 Y=0.37260000 Z=0.86240000 -4: X=0.86240000 Y=0.62740000 Z=0.37260000 -4: X=0.62740000 Y=0.13760000 Z=0.62740000 -4: X=0.13760000 Y=0.62740000 Z=0.62740000 -4: X=0.62740000 Y=0.86240000 Z=0.37260000 -4: X=0.86240000 Y=0.37260000 Z=0.62740000 -4: X=0.37260000 Y=0.13760000 Z=0.37260000 P NPT= 781 R0=.000100000 RMT= 1.98 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000