P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 25.358235 25.358235 25.358235 90.000000 90.000000 90.000000 ATOM -1: X=0.09630000 Y=0.13120000 Z=0.35580000 MULT=24 ISPLIT= 8 -1: X=0.63120000 Y=0.40370000 Z=0.14420000 -1: X=0.09630000 Y=0.86880000 Z=0.64420000 -1: X=0.35580000 Y=0.09630000 Z=0.13120000 -1: X=0.90370000 Y=0.86880000 Z=0.35580000 -1: X=0.36880000 Y=0.40370000 Z=0.85580000 -1: X=0.59630000 Y=0.14420000 Z=0.36880000 -1: X=0.36880000 Y=0.59630000 Z=0.14420000 -1: X=0.90370000 Y=0.13120000 Z=0.64420000 -1: X=0.64420000 Y=0.90370000 Z=0.13120000 -1: X=0.63120000 Y=0.59630000 Z=0.85580000 -1: X=0.40370000 Y=0.85580000 Z=0.36880000 -1: X=0.35580000 Y=0.90370000 Z=0.86880000 -1: X=0.40370000 Y=0.14420000 Z=0.63120000 -1: X=0.64420000 Y=0.09630000 Z=0.86880000 -1: X=0.59630000 Y=0.85580000 Z=0.63120000 -1: X=0.14420000 Y=0.63120000 Z=0.40370000 -1: X=0.13120000 Y=0.35580000 Z=0.09630000 -1: X=0.85580000 Y=0.36880000 Z=0.40370000 -1: X=0.86880000 Y=0.64420000 Z=0.09630000 -1: X=0.14420000 Y=0.36880000 Z=0.59630000 -1: X=0.86880000 Y=0.35580000 Z=0.90370000 -1: X=0.85580000 Y=0.63120000 Z=0.59630000 -1: X=0.13120000 Y=0.64420000 Z=0.90370000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35650000 Y=0.35650000 Z=0.35650000 MULT= 8 ISPLIT= 4 -2: X=0.85650000 Y=0.14350000 Z=0.14350000 -2: X=0.35650000 Y=0.64350000 Z=0.64350000 -2: X=0.64350000 Y=0.64350000 Z=0.35650000 -2: X=0.14350000 Y=0.14350000 Z=0.85650000 -2: X=0.14350000 Y=0.85650000 Z=0.14350000 -2: X=0.64350000 Y=0.35650000 Z=0.64350000 -2: X=0.85650000 Y=0.85650000 Z=0.85650000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.25000000 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 Ge NPT= 781 R0=.000050000 RMT= 2.31 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 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.31 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10460000 Y=0.38520000 Z=0.35030000 MULT=24 ISPLIT= 8 -5: X=0.88520000 Y=0.39540000 Z=0.14970000 -5: X=0.10460000 Y=0.61480000 Z=0.64970000 -5: X=0.35030000 Y=0.10460000 Z=0.38520000 -5: X=0.89540000 Y=0.61480000 Z=0.35030000 -5: X=0.11480000 Y=0.39540000 Z=0.85030000 -5: X=0.60460000 Y=0.14970000 Z=0.11480000 -5: X=0.11480000 Y=0.60460000 Z=0.14970000 -5: X=0.89540000 Y=0.38520000 Z=0.64970000 -5: X=0.64970000 Y=0.89540000 Z=0.38520000 -5: X=0.88520000 Y=0.60460000 Z=0.85030000 -5: X=0.39540000 Y=0.85030000 Z=0.11480000 -5: X=0.35030000 Y=0.89540000 Z=0.61480000 -5: X=0.39540000 Y=0.14970000 Z=0.88520000 -5: X=0.64970000 Y=0.10460000 Z=0.61480000 -5: X=0.60460000 Y=0.85030000 Z=0.88520000 -5: X=0.14970000 Y=0.88520000 Z=0.39540000 -5: X=0.38520000 Y=0.35030000 Z=0.10460000 -5: X=0.85030000 Y=0.11480000 Z=0.39540000 -5: X=0.61480000 Y=0.64970000 Z=0.10460000 -5: X=0.14970000 Y=0.11480000 Z=0.60460000 -5: X=0.61480000 Y=0.35030000 Z=0.89540000 -5: X=0.85030000 Y=0.88520000 Z=0.60460000 -5: X=0.38520000 Y=0.64970000 Z=0.89540000 As NPT= 781 R0=.000050000 RMT= 2.31 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10600000 Y=0.10600000 Z=0.10600000 MULT= 8 ISPLIT= 4 -6: X=0.60600000 Y=0.39400000 Z=0.39400000 -6: X=0.10600000 Y=0.89400000 Z=0.89400000 -6: X=0.89400000 Y=0.89400000 Z=0.10600000 -6: X=0.39400000 Y=0.39400000 Z=0.60600000 -6: X=0.39400000 Y=0.60600000 Z=0.39400000 -6: X=0.89400000 Y=0.10600000 Z=0.89400000 -6: X=0.60600000 Y=0.60600000 Z=0.60600000 As NPT= 781 R0=.000050000 RMT= 2.31 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503