P LATTICE,NONEQUIV.ATOMS 5 218 P-43n MODE OF CALC=RELA unit=bohr 17.090305 17.090305 17.090305 90.000000 90.000000 90.000000 ATOM -1: X=0.17290000 Y=0.17290000 Z=0.17290000 MULT= 8 ISPLIT= 4 -1: X=0.67290000 Y=0.32710000 Z=0.32710000 -1: X=0.17290000 Y=0.82710000 Z=0.82710000 -1: X=0.82710000 Y=0.82710000 Z=0.17290000 -1: X=0.32710000 Y=0.32710000 Z=0.67290000 -1: X=0.32710000 Y=0.67290000 Z=0.32710000 -1: X=0.82710000 Y=0.17290000 Z=0.82710000 -1: X=0.67290000 Y=0.67290000 Z=0.67290000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 2: X=0.50000000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 1.64 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -4: X=0.00000000 Y=0.25000000 Z=0.50000000 -4: X=0.75000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.75000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 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 -5: X=0.14240000 Y=0.14260000 Z=0.42780000 MULT=24 ISPLIT= 8 -5: X=0.64260000 Y=0.35760000 Z=0.07220000 -5: X=0.14240000 Y=0.85740000 Z=0.57220000 -5: X=0.42780000 Y=0.14240000 Z=0.14260000 -5: X=0.85760000 Y=0.85740000 Z=0.42780000 -5: X=0.35740000 Y=0.35760000 Z=0.92780000 -5: X=0.64240000 Y=0.07220000 Z=0.35740000 -5: X=0.35740000 Y=0.64240000 Z=0.07220000 -5: X=0.85760000 Y=0.14260000 Z=0.57220000 -5: X=0.57220000 Y=0.85760000 Z=0.14260000 -5: X=0.64260000 Y=0.64240000 Z=0.92780000 -5: X=0.35760000 Y=0.92780000 Z=0.35740000 -5: X=0.42780000 Y=0.85760000 Z=0.85740000 -5: X=0.35760000 Y=0.07220000 Z=0.64260000 -5: X=0.57220000 Y=0.14240000 Z=0.85740000 -5: X=0.64240000 Y=0.92780000 Z=0.64260000 -5: X=0.07220000 Y=0.64260000 Z=0.35760000 -5: X=0.14260000 Y=0.42780000 Z=0.14240000 -5: X=0.92780000 Y=0.35740000 Z=0.35760000 -5: X=0.85740000 Y=0.57220000 Z=0.14240000 -5: X=0.07220000 Y=0.35740000 Z=0.64240000 -5: X=0.85740000 Y=0.42780000 Z=0.85760000 -5: X=0.92780000 Y=0.64260000 Z=0.64240000 -5: X=0.14260000 Y=0.57220000 Z=0.85760000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000