P LATTICE,NONEQUIV.ATOMS 4 218 P-43n MODE OF CALC=RELA unit=bohr 24.150700 24.150700 24.150700 90.000000 90.000000 90.000000 ATOM -1: X=0.33200000 Y=0.33200000 Z=0.33200000 MULT= 8 ISPLIT= 4 -1: X=0.83200000 Y=0.16800000 Z=0.16800000 -1: X=0.33200000 Y=0.66800000 Z=0.66800000 -1: X=0.66800000 Y=0.66800000 Z=0.33200000 -1: X=0.16800000 Y=0.16800000 Z=0.83200000 -1: X=0.16800000 Y=0.83200000 Z=0.16800000 -1: X=0.66800000 Y=0.33200000 Z=0.66800000 -1: X=0.83200000 Y=0.83200000 Z=0.83200000 K NPT= 781 R0=.000050000 RMT= 2.50000 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=0.06400000 Y=0.14200000 Z=0.33600000 MULT=24 ISPLIT= 8 -2: X=0.64200000 Y=0.43600000 Z=0.16400000 -2: X=0.06400000 Y=0.85800000 Z=0.66400000 -2: X=0.33600000 Y=0.06400000 Z=0.14200000 -2: X=0.93600000 Y=0.85800000 Z=0.33600000 -2: X=0.35800000 Y=0.43600000 Z=0.83600000 -2: X=0.56400000 Y=0.16400000 Z=0.35800000 -2: X=0.35800000 Y=0.56400000 Z=0.16400000 -2: X=0.93600000 Y=0.14200000 Z=0.66400000 -2: X=0.66400000 Y=0.93600000 Z=0.14200000 -2: X=0.64200000 Y=0.56400000 Z=0.83600000 -2: X=0.43600000 Y=0.83600000 Z=0.35800000 -2: X=0.33600000 Y=0.93600000 Z=0.85800000 -2: X=0.43600000 Y=0.16400000 Z=0.64200000 -2: X=0.66400000 Y=0.06400000 Z=0.85800000 -2: X=0.56400000 Y=0.83600000 Z=0.64200000 -2: X=0.16400000 Y=0.64200000 Z=0.43600000 -2: X=0.14200000 Y=0.33600000 Z=0.06400000 -2: X=0.83600000 Y=0.35800000 Z=0.43600000 -2: X=0.85800000 Y=0.66400000 Z=0.06400000 -2: X=0.16400000 Y=0.35800000 Z=0.56400000 -2: X=0.85800000 Y=0.33600000 Z=0.93600000 -2: X=0.83600000 Y=0.64200000 Z=0.56400000 -2: X=0.14200000 Y=0.66400000 Z=0.93600000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07100000 Y=0.07100000 Z=0.07100000 MULT= 8 ISPLIT= 4 -3: X=0.57100000 Y=0.42900000 Z=0.42900000 -3: X=0.07100000 Y=0.92900000 Z=0.92900000 -3: X=0.92900000 Y=0.92900000 Z=0.07100000 -3: X=0.42900000 Y=0.42900000 Z=0.57100000 -3: X=0.42900000 Y=0.57100000 Z=0.42900000 -3: X=0.92900000 Y=0.07100000 Z=0.92900000 -3: X=0.57100000 Y=0.57100000 Z=0.57100000 Ge NPT= 781 R0=.000050000 RMT= 2.40 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.06400000 Y=0.42200000 Z=0.32000000 MULT=24 ISPLIT= 8 -4: X=0.92200000 Y=0.43600000 Z=0.18000000 -4: X=0.06400000 Y=0.57800000 Z=0.68000000 -4: X=0.32000000 Y=0.06400000 Z=0.42200000 -4: X=0.93600000 Y=0.57800000 Z=0.32000000 -4: X=0.07800000 Y=0.43600000 Z=0.82000000 -4: X=0.56400000 Y=0.18000000 Z=0.07800000 -4: X=0.07800000 Y=0.56400000 Z=0.18000000 -4: X=0.93600000 Y=0.42200000 Z=0.68000000 -4: X=0.68000000 Y=0.93600000 Z=0.42200000 -4: X=0.92200000 Y=0.56400000 Z=0.82000000 -4: X=0.43600000 Y=0.82000000 Z=0.07800000 -4: X=0.32000000 Y=0.93600000 Z=0.57800000 -4: X=0.43600000 Y=0.18000000 Z=0.92200000 -4: X=0.68000000 Y=0.06400000 Z=0.57800000 -4: X=0.56400000 Y=0.82000000 Z=0.92200000 -4: X=0.18000000 Y=0.92200000 Z=0.43600000 -4: X=0.42200000 Y=0.32000000 Z=0.06400000 -4: X=0.82000000 Y=0.07800000 Z=0.43600000 -4: X=0.57800000 Y=0.68000000 Z=0.06400000 -4: X=0.18000000 Y=0.07800000 Z=0.56400000 -4: X=0.57800000 Y=0.32000000 Z=0.93600000 -4: X=0.82000000 Y=0.92200000 Z=0.56400000 -4: X=0.42200000 Y=0.68000000 Z=0.93600000 Ge NPT= 781 R0=.000050000 RMT= 2.40 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000