P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 25.421352 25.421352 25.421352 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.46 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.50000000 Y=0.25000000 Z=0.00000000 -2: X=0.75000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.75000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.46 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.34562000 Y=0.34562000 Z=0.34562000 MULT= 8 ISPLIT= 4 -3: X=0.84562000 Y=0.15438000 Z=0.15438000 -3: X=0.34562000 Y=0.65438000 Z=0.65438000 -3: X=0.65438000 Y=0.65438000 Z=0.34562000 -3: X=0.15438000 Y=0.15438000 Z=0.84562000 -3: X=0.15438000 Y=0.84562000 Z=0.15438000 -3: X=0.65438000 Y=0.34562000 Z=0.65438000 -3: X=0.84562000 Y=0.84562000 Z=0.84562000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.08371000 Y=0.13708000 Z=0.34660000 MULT=24 ISPLIT= 8 -4: X=0.63708000 Y=0.41629000 Z=0.15340000 -4: X=0.08371000 Y=0.86292000 Z=0.65340000 -4: X=0.34660000 Y=0.08371000 Z=0.13708000 -4: X=0.91629000 Y=0.86292000 Z=0.34660000 -4: X=0.36292000 Y=0.41629000 Z=0.84660000 -4: X=0.58371000 Y=0.15340000 Z=0.36292000 -4: X=0.36292000 Y=0.58371000 Z=0.15340000 -4: X=0.91629000 Y=0.13708000 Z=0.65340000 -4: X=0.65340000 Y=0.91629000 Z=0.13708000 -4: X=0.63708000 Y=0.58371000 Z=0.84660000 -4: X=0.41629000 Y=0.84660000 Z=0.36292000 -4: X=0.34660000 Y=0.91629000 Z=0.86292000 -4: X=0.41629000 Y=0.15340000 Z=0.63708000 -4: X=0.65340000 Y=0.08371000 Z=0.86292000 -4: X=0.58371000 Y=0.84660000 Z=0.63708000 -4: X=0.15340000 Y=0.63708000 Z=0.41629000 -4: X=0.13708000 Y=0.34660000 Z=0.08371000 -4: X=0.84660000 Y=0.36292000 Z=0.41629000 -4: X=0.86292000 Y=0.65340000 Z=0.08371000 -4: X=0.15340000 Y=0.36292000 Z=0.58371000 -4: X=0.86292000 Y=0.34660000 Z=0.91629000 -4: X=0.84660000 Y=0.63708000 Z=0.58371000 -4: X=0.13708000 Y=0.65340000 Z=0.91629000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10200000 Y=0.10200000 Z=0.10200000 MULT= 8 ISPLIT= 4 -5: X=0.60200000 Y=0.39800000 Z=0.39800000 -5: X=0.10200000 Y=0.89800000 Z=0.89800000 -5: X=0.89800000 Y=0.89800000 Z=0.10200000 -5: X=0.39800000 Y=0.39800000 Z=0.60200000 -5: X=0.39800000 Y=0.60200000 Z=0.39800000 -5: X=0.89800000 Y=0.10200000 Z=0.89800000 -5: X=0.60200000 Y=0.60200000 Z=0.60200000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.09780000 Y=0.38860000 Z=0.34630000 MULT=24 ISPLIT= 8 -6: X=0.88860000 Y=0.40220000 Z=0.15370000 -6: X=0.09780000 Y=0.61140000 Z=0.65370000 -6: X=0.34630000 Y=0.09780000 Z=0.38860000 -6: X=0.90220000 Y=0.61140000 Z=0.34630000 -6: X=0.11140000 Y=0.40220000 Z=0.84630000 -6: X=0.59780000 Y=0.15370000 Z=0.11140000 -6: X=0.11140000 Y=0.59780000 Z=0.15370000 -6: X=0.90220000 Y=0.38860000 Z=0.65370000 -6: X=0.65370000 Y=0.90220000 Z=0.38860000 -6: X=0.88860000 Y=0.59780000 Z=0.84630000 -6: X=0.40220000 Y=0.84630000 Z=0.11140000 -6: X=0.34630000 Y=0.90220000 Z=0.61140000 -6: X=0.40220000 Y=0.15370000 Z=0.88860000 -6: X=0.65370000 Y=0.09780000 Z=0.61140000 -6: X=0.59780000 Y=0.84630000 Z=0.88860000 -6: X=0.15370000 Y=0.88860000 Z=0.40220000 -6: X=0.38860000 Y=0.34630000 Z=0.09780000 -6: X=0.84630000 Y=0.11140000 Z=0.40220000 -6: X=0.61140000 Y=0.65370000 Z=0.09780000 -6: X=0.15370000 Y=0.11140000 Z=0.59780000 -6: X=0.61140000 Y=0.34630000 Z=0.90220000 -6: X=0.84630000 Y=0.88860000 Z=0.59780000 -6: X=0.38860000 Y=0.65370000 Z=0.90220000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000