P LATTICE,NONEQUIV.ATOMS 5 218 P-43n MODE OF CALC=RELA unit=bohr 17.339182 17.339182 17.339182 90.000000 90.000000 90.000000 ATOM -1: X=0.19330000 Y=0.19330000 Z=0.19330000 MULT= 8 ISPLIT= 4 -1: X=0.69330000 Y=0.30670000 Z=0.30670000 -1: X=0.19330000 Y=0.80670000 Z=0.80670000 -1: X=0.80670000 Y=0.80670000 Z=0.19330000 -1: X=0.30670000 Y=0.30670000 Z=0.69330000 -1: X=0.30670000 Y=0.69330000 Z=0.30670000 -1: X=0.80670000 Y=0.19330000 Z=0.80670000 -1: X=0.69330000 Y=0.69330000 Z=0.69330000 Na NPT= 781 R0=.000100000 RMT= 2.19 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 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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= 1.71 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=0.14600000 Y=0.14700000 Z=0.43860000 MULT=24 ISPLIT= 8 -5: X=0.64700000 Y=0.35400000 Z=0.06140000 -5: X=0.14600000 Y=0.85300000 Z=0.56140000 -5: X=0.43860000 Y=0.14600000 Z=0.14700000 -5: X=0.85400000 Y=0.85300000 Z=0.43860000 -5: X=0.35300000 Y=0.35400000 Z=0.93860000 -5: X=0.64600000 Y=0.06140000 Z=0.35300000 -5: X=0.35300000 Y=0.64600000 Z=0.06140000 -5: X=0.85400000 Y=0.14700000 Z=0.56140000 -5: X=0.56140000 Y=0.85400000 Z=0.14700000 -5: X=0.64700000 Y=0.64600000 Z=0.93860000 -5: X=0.35400000 Y=0.93860000 Z=0.35300000 -5: X=0.43860000 Y=0.85400000 Z=0.85300000 -5: X=0.35400000 Y=0.06140000 Z=0.64700000 -5: X=0.56140000 Y=0.14600000 Z=0.85300000 -5: X=0.64600000 Y=0.93860000 Z=0.64700000 -5: X=0.06140000 Y=0.64700000 Z=0.35400000 -5: X=0.14700000 Y=0.43860000 Z=0.14600000 -5: X=0.93860000 Y=0.35300000 Z=0.35400000 -5: X=0.85300000 Y=0.56140000 Z=0.14600000 -5: X=0.06140000 Y=0.35300000 Z=0.64600000 -5: X=0.85300000 Y=0.43860000 Z=0.85400000 -5: X=0.93860000 Y=0.64700000 Z=0.64600000 -5: X=0.14700000 Y=0.56140000 Z=0.85400000 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