P LATTICE,NONEQUIV.ATOMS 8 198 P213 MODE OF CALC=RELA unit=bohr 19.577563 19.577563 19.577563 90.000000 90.000000 90.000000 ATOM -1: X=0.07300000 Y=0.40300000 Z=0.26500000 MULT=12 ISPLIT= 8 -1: X=0.42700000 Y=0.59700000 Z=0.76500000 -1: X=0.57300000 Y=0.09700000 Z=0.73500000 -1: X=0.26500000 Y=0.07300000 Z=0.40300000 -1: X=0.92700000 Y=0.90300000 Z=0.23500000 -1: X=0.23500000 Y=0.92700000 Z=0.90300000 -1: X=0.76500000 Y=0.42700000 Z=0.59700000 -1: X=0.73500000 Y=0.57300000 Z=0.09700000 -1: X=0.40300000 Y=0.26500000 Z=0.07300000 -1: X=0.09700000 Y=0.73500000 Z=0.57300000 -1: X=0.90300000 Y=0.23500000 Z=0.92700000 -1: X=0.59700000 Y=0.76500000 Z=0.42700000 Ag NPT= 781 R0=.000010000 RMT= 2.47 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22700000 Y=0.48200000 Z=0.49100000 MULT=12 ISPLIT= 8 -2: X=0.27300000 Y=0.51800000 Z=0.99100000 -2: X=0.72700000 Y=0.01800000 Z=0.50900000 -2: X=0.49100000 Y=0.22700000 Z=0.48200000 -2: X=0.77300000 Y=0.98200000 Z=0.00900000 -2: X=0.00900000 Y=0.77300000 Z=0.98200000 -2: X=0.99100000 Y=0.27300000 Z=0.51800000 -2: X=0.50900000 Y=0.72700000 Z=0.01800000 -2: X=0.48200000 Y=0.49100000 Z=0.22700000 -2: X=0.01800000 Y=0.50900000 Z=0.72700000 -2: X=0.98200000 Y=0.00900000 Z=0.77300000 -2: X=0.51800000 Y=0.99100000 Z=0.27300000 Ag NPT= 781 R0=.000010000 RMT= 2.47 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14600000 Y=0.14600000 Z=0.14600000 MULT= 4 ISPLIT= 4 -3: X=0.35400000 Y=0.85400000 Z=0.64600000 -3: X=0.64600000 Y=0.35400000 Z=0.85400000 -3: X=0.85400000 Y=0.64600000 Z=0.35400000 Ag NPT= 781 R0=.000010000 RMT= 2.47 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.74300000 Y=0.74300000 Z=0.74300000 MULT= 4 ISPLIT= 4 -4: X=0.75700000 Y=0.25700000 Z=0.24300000 -4: X=0.24300000 Y=0.75700000 Z=0.25700000 -4: X=0.25700000 Y=0.24300000 Z=0.75700000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.62600000 Y=0.62600000 Z=0.62600000 MULT= 4 ISPLIT= 4 -5: X=0.87400000 Y=0.37400000 Z=0.12600000 -5: X=0.12600000 Y=0.87400000 Z=0.37400000 -5: X=0.37400000 Y=0.12600000 Z=0.87400000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.12300000 Y=0.62800000 Z=0.14200000 MULT=12 ISPLIT= 8 -6: X=0.37700000 Y=0.37200000 Z=0.64200000 -6: X=0.62300000 Y=0.87200000 Z=0.85800000 -6: X=0.14200000 Y=0.12300000 Z=0.62800000 -6: X=0.87700000 Y=0.12800000 Z=0.35800000 -6: X=0.35800000 Y=0.87700000 Z=0.12800000 -6: X=0.64200000 Y=0.37700000 Z=0.37200000 -6: X=0.85800000 Y=0.62300000 Z=0.87200000 -6: X=0.62800000 Y=0.14200000 Z=0.12300000 -6: X=0.87200000 Y=0.85800000 Z=0.62300000 -6: X=0.12800000 Y=0.35800000 Z=0.87700000 -6: X=0.37200000 Y=0.64200000 Z=0.37700000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.28000000 Y=0.28000000 Z=0.28000000 MULT= 4 ISPLIT= 4 -7: X=0.22000000 Y=0.72000000 Z=0.78000000 -7: X=0.78000000 Y=0.22000000 Z=0.72000000 -7: X=0.72000000 Y=0.78000000 Z=0.22000000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.01300000 Y=0.01300000 Z=0.01300000 MULT= 4 ISPLIT= 4 -8: X=0.48700000 Y=0.98700000 Z=0.51300000 -8: X=0.51300000 Y=0.48700000 Z=0.98700000 -8: X=0.98700000 Y=0.51300000 Z=0.48700000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503