P LATTICE,NONEQUIV.ATOMS 5 201 Pn-3 MODE OF CALC=RELA unit=bohr 18.916159 18.916159 18.916159 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.39000000 Y=0.39000000 Z=0.39000000 MULT= 8 ISPLIT= 4 -2: X=0.61000000 Y=0.61000000 Z=0.61000000 -2: X=0.11000000 Y=0.11000000 Z=0.39000000 -2: X=0.89000000 Y=0.89000000 Z=0.61000000 -2: X=0.39000000 Y=0.11000000 Z=0.11000000 -2: X=0.61000000 Y=0.89000000 Z=0.89000000 -2: X=0.11000000 Y=0.39000000 Z=0.11000000 -2: X=0.89000000 Y=0.61000000 Z=0.89000000 K NPT= 781 R0=.000050000 RMT= 2.50 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.08300000 Y=0.75000000 Z=0.25000000 MULT=12 ISPLIT= 8 -3: X=0.91700000 Y=0.25000000 Z=0.75000000 -3: X=0.41700000 Y=0.75000000 Z=0.25000000 -3: X=0.58300000 Y=0.25000000 Z=0.75000000 -3: X=0.25000000 Y=0.08300000 Z=0.75000000 -3: X=0.75000000 Y=0.91700000 Z=0.25000000 -3: X=0.25000000 Y=0.41700000 Z=0.75000000 -3: X=0.75000000 Y=0.58300000 Z=0.25000000 -3: X=0.75000000 Y=0.25000000 Z=0.08300000 -3: X=0.25000000 Y=0.75000000 Z=0.91700000 -3: X=0.75000000 Y=0.25000000 Z=0.41700000 -3: X=0.25000000 Y=0.75000000 Z=0.58300000 Bi NPT= 781 R0=.000005000 RMT= 2.17 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.61500000 Y=0.25000000 Z=0.25000000 MULT=12 ISPLIT= 8 -4: X=0.38500000 Y=0.75000000 Z=0.75000000 -4: X=0.88500000 Y=0.25000000 Z=0.25000000 -4: X=0.11500000 Y=0.75000000 Z=0.75000000 -4: X=0.25000000 Y=0.61500000 Z=0.25000000 -4: X=0.75000000 Y=0.38500000 Z=0.75000000 -4: X=0.25000000 Y=0.88500000 Z=0.25000000 -4: X=0.75000000 Y=0.11500000 Z=0.75000000 -4: X=0.25000000 Y=0.25000000 Z=0.61500000 -4: X=0.75000000 Y=0.75000000 Z=0.38500000 -4: X=0.25000000 Y=0.25000000 Z=0.88500000 -4: X=0.75000000 Y=0.75000000 Z=0.11500000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.04000000 Y=0.08000000 Z=0.75000000 MULT=24 ISPLIT= 8 -5: X=0.96000000 Y=0.92000000 Z=0.25000000 -5: X=0.46000000 Y=0.42000000 Z=0.75000000 -5: X=0.54000000 Y=0.58000000 Z=0.25000000 -5: X=0.04000000 Y=0.42000000 Z=0.75000000 -5: X=0.96000000 Y=0.58000000 Z=0.25000000 -5: X=0.75000000 Y=0.04000000 Z=0.08000000 -5: X=0.25000000 Y=0.96000000 Z=0.92000000 -5: X=0.46000000 Y=0.08000000 Z=0.75000000 -5: X=0.54000000 Y=0.92000000 Z=0.25000000 -5: X=0.75000000 Y=0.46000000 Z=0.08000000 -5: X=0.25000000 Y=0.54000000 Z=0.92000000 -5: X=0.75000000 Y=0.46000000 Z=0.42000000 -5: X=0.25000000 Y=0.54000000 Z=0.58000000 -5: X=0.75000000 Y=0.04000000 Z=0.42000000 -5: X=0.25000000 Y=0.96000000 Z=0.58000000 -5: X=0.08000000 Y=0.75000000 Z=0.04000000 -5: X=0.92000000 Y=0.25000000 Z=0.96000000 -5: X=0.42000000 Y=0.75000000 Z=0.04000000 -5: X=0.58000000 Y=0.25000000 Z=0.96000000 -5: X=0.08000000 Y=0.75000000 Z=0.46000000 -5: X=0.92000000 Y=0.25000000 Z=0.54000000 -5: X=0.42000000 Y=0.75000000 Z=0.46000000 -5: X=0.58000000 Y=0.25000000 Z=0.54000000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000