R LATTICE,NONEQUIV.ATOMS 12 161 R3c MODE OF CALC=RELA unit=bohr 14.390643 14.390643 81.318696 90.000000 90.000000120.000000 ATOM -1: X=0.58610000 Y=0.82571000 Z=0.08820000 MULT= 6 ISPLIT= 8 -1: X=0.82571000 Y=0.08820000 Z=0.58610000 -1: X=0.08610000 Y=0.58820000 Z=0.32571000 -1: X=0.08820000 Y=0.58610000 Z=0.82571000 -1: X=0.58820000 Y=0.32571000 Z=0.08610000 -1: X=0.32571000 Y=0.08610000 Z=0.58820000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01040000 Y=0.01040000 Z=0.01040000 MULT= 2 ISPLIT= 4 -2: X=0.51040000 Y=0.51040000 Z=0.51040000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16800000 Y=0.16800000 Z=0.16800000 MULT= 2 ISPLIT= 4 -3: X=0.66800000 Y=0.66800000 Z=0.66800000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.38200000 Y=0.69330000 Z=0.02220000 MULT= 6 ISPLIT= 8 -4: X=0.69330000 Y=0.02220000 Z=0.38200000 -4: X=0.88200000 Y=0.52220000 Z=0.19330000 -4: X=0.02220000 Y=0.38200000 Z=0.69330000 -4: X=0.52220000 Y=0.19330000 Z=0.88200000 -4: X=0.19330000 Y=0.88200000 Z=0.52220000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33320000 Y=0.06000000 Z=0.79460000 MULT= 6 ISPLIT= 8 -5: X=0.06000000 Y=0.79460000 Z=0.33320000 -5: X=0.83320000 Y=0.29460000 Z=0.56000000 -5: X=0.79460000 Y=0.33320000 Z=0.06000000 -5: X=0.29460000 Y=0.56000000 Z=0.83320000 -5: X=0.56000000 Y=0.83320000 Z=0.29460000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.38640000 Y=0.38640000 Z=0.38640000 MULT= 2 ISPLIT= 4 -6: X=0.88640000 Y=0.88640000 Z=0.88640000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.23010000 Y=0.23010000 Z=0.23010000 MULT= 2 ISPLIT= 4 -7: X=0.73010000 Y=0.73010000 Z=0.73010000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.46140000 Y=0.73610000 Z=0.09530000 MULT= 6 ISPLIT= 8 -8: X=0.73610000 Y=0.09530000 Z=0.46140000 -8: X=0.96140000 Y=0.59530000 Z=0.23610000 -8: X=0.09530000 Y=0.46140000 Z=0.73610000 -8: X=0.59530000 Y=0.23610000 Z=0.96140000 -8: X=0.23610000 Y=0.96140000 Z=0.59530000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10600000 Y=0.10600000 Z=0.10600000 MULT= 2 ISPLIT= 4 -9: X=0.60600000 Y=0.60600000 Z=0.60600000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.44870000 Y=0.44870000 Z=0.44870000 MULT= 2 ISPLIT= 4 -10: X=0.94870000 Y=0.94870000 Z=0.94870000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.29210000 Y=0.29210000 Z=0.29210000 MULT= 2 ISPLIT= 4 -11: X=0.79210000 Y=0.79210000 Z=0.79210000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.43310000 Y=0.15410000 Z=0.80970000 MULT= 6 ISPLIT= 8 -12: X=0.15410000 Y=0.80970000 Z=0.43310000 -12: X=0.93310000 Y=0.30970000 Z=0.65410000 -12: X=0.80970000 Y=0.43310000 Z=0.15410000 -12: X=0.30970000 Y=0.65410000 Z=0.93310000 -12: X=0.65410000 Y=0.93310000 Z=0.30970000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000