B LATTICE,NONEQUIV.ATOMS 4 217 I-43m MODE OF CALC=RELA unit=bohr 19.492525 19.492525 19.492525 90.000000 90.000000 90.000000 ATOM -1: X=0.19810000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.00000000 Y=0.80190000 Z=0.00000000 -1: X=0.00000000 Y=0.19810000 Z=0.00000000 -1: X=0.80190000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.80190000 -1: X=0.00000000 Y=0.00000000 Z=0.19810000 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=0.20400000 Y=0.20400000 Z=0.20400000 MULT= 4 ISPLIT= 4 -2: X=0.20400000 Y=0.79600000 Z=0.79600000 -2: X=0.79600000 Y=0.79600000 Z=0.20400000 -2: X=0.79600000 Y=0.20400000 Z=0.79600000 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 -3: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 2.06 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 -4: X=0.37370000 Y=0.37370000 Z=0.12840000 MULT=12 ISPLIT= 8 -4: X=0.37370000 Y=0.62630000 Z=0.87160000 -4: X=0.12840000 Y=0.37370000 Z=0.37370000 -4: X=0.62630000 Y=0.62630000 Z=0.12840000 -4: X=0.37370000 Y=0.87160000 Z=0.62630000 -4: X=0.62630000 Y=0.37370000 Z=0.87160000 -4: X=0.87160000 Y=0.62630000 Z=0.37370000 -4: X=0.62630000 Y=0.12840000 Z=0.62630000 -4: X=0.12840000 Y=0.62630000 Z=0.62630000 -4: X=0.62630000 Y=0.87160000 Z=0.37370000 -4: X=0.87160000 Y=0.37370000 Z=0.62630000 -4: X=0.37370000 Y=0.12840000 Z=0.37370000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000