P LATTICE,NONEQUIV.ATOMS 11 114 P-421c MODE OF CALC=RELA unit=bohr 14.172946 14.172946 28.345892 90.000000 90.000000 90.000000 ATOM -1: X=0.09790000 Y=0.30070000 Z=0.48000000 MULT= 8 ISPLIT= 8 -1: X=0.30070000 Y=0.90210000 Z=0.52000000 -1: X=0.59790000 Y=0.19930000 Z=0.02000000 -1: X=0.90210000 Y=0.69930000 Z=0.48000000 -1: X=0.19930000 Y=0.40210000 Z=0.98000000 -1: X=0.69930000 Y=0.09790000 Z=0.52000000 -1: X=0.40210000 Y=0.80070000 Z=0.02000000 -1: X=0.80070000 Y=0.59790000 Z=0.98000000 Sc NPT= 781 R0=.000050000 RMT= 2.32 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28230000 Y=0.09820000 Z=0.15930000 MULT= 8 ISPLIT= 8 -2: X=0.09820000 Y=0.71770000 Z=0.84070000 -2: X=0.78230000 Y=0.40180000 Z=0.34070000 -2: X=0.71770000 Y=0.90180000 Z=0.15930000 -2: X=0.40180000 Y=0.21770000 Z=0.65930000 -2: X=0.90180000 Y=0.28230000 Z=0.84070000 -2: X=0.21770000 Y=0.59820000 Z=0.34070000 -2: X=0.59820000 Y=0.78230000 Z=0.65930000 Sc NPT= 781 R0=.000050000 RMT= 2.32 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40180000 Y=0.21570000 Z=0.35770000 MULT= 8 ISPLIT= 8 -3: X=0.21570000 Y=0.59820000 Z=0.64230000 -3: X=0.90180000 Y=0.28430000 Z=0.14230000 -3: X=0.59820000 Y=0.78430000 Z=0.35770000 -3: X=0.28430000 Y=0.09820000 Z=0.85770000 -3: X=0.78430000 Y=0.40180000 Z=0.64230000 -3: X=0.09820000 Y=0.71570000 Z=0.14230000 -3: X=0.71570000 Y=0.90180000 Z=0.85770000 Sc NPT= 781 R0=.000050000 RMT= 2.32 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.31980000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.68020000 -4: X=0.50000000 Y=0.50000000 Z=0.18020000 -4: X=0.50000000 Y=0.50000000 Z=0.81980000 Sc NPT= 781 R0=.000050000 RMT= 2.32 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.50000000 Y=0.50000000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 2.32 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.28800000 Y=0.11800000 Z=0.00800000 MULT= 8 ISPLIT= 8 -6: X=0.11800000 Y=0.71200000 Z=0.99200000 -6: X=0.78800000 Y=0.38200000 Z=0.49200000 -6: X=0.71200000 Y=0.88200000 Z=0.00800000 -6: X=0.38200000 Y=0.21200000 Z=0.50800000 -6: X=0.88200000 Y=0.28800000 Z=0.99200000 -6: X=0.21200000 Y=0.61800000 Z=0.49200000 -6: X=0.61800000 Y=0.78800000 Z=0.50800000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.20000000 Y=0.38400000 Z=0.13300000 MULT= 8 ISPLIT= 8 -7: X=0.38400000 Y=0.80000000 Z=0.86700000 -7: X=0.70000000 Y=0.11600000 Z=0.36700000 -7: X=0.80000000 Y=0.61600000 Z=0.13300000 -7: X=0.11600000 Y=0.30000000 Z=0.63300000 -7: X=0.61600000 Y=0.20000000 Z=0.86700000 -7: X=0.30000000 Y=0.88400000 Z=0.36700000 -7: X=0.88400000 Y=0.70000000 Z=0.63300000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.20800000 Y=0.43600000 Z=0.21200000 MULT= 8 ISPLIT= 8 -8: X=0.43600000 Y=0.79200000 Z=0.78800000 -8: X=0.70800000 Y=0.06400000 Z=0.28800000 -8: X=0.79200000 Y=0.56400000 Z=0.21200000 -8: X=0.06400000 Y=0.29200000 Z=0.71200000 -8: X=0.56400000 Y=0.20800000 Z=0.78800000 -8: X=0.29200000 Y=0.93600000 Z=0.28800000 -8: X=0.93600000 Y=0.70800000 Z=0.71200000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12500000 Y=0.30600000 Z=0.32100000 MULT= 8 ISPLIT= 8 -9: X=0.30600000 Y=0.87500000 Z=0.67900000 -9: X=0.62500000 Y=0.19400000 Z=0.17900000 -9: X=0.87500000 Y=0.69400000 Z=0.32100000 -9: X=0.19400000 Y=0.37500000 Z=0.82100000 -9: X=0.69400000 Y=0.12500000 Z=0.67900000 -9: X=0.37500000 Y=0.80600000 Z=0.17900000 -9: X=0.80600000 Y=0.62500000 Z=0.82100000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.16500000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.00000000 Z=0.83500000 -10: X=0.50000000 Y=0.50000000 Z=0.33500000 -10: X=0.50000000 Y=0.50000000 Z=0.66500000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -11: X=0.50000000 Y=0.50000000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.17 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000