H LATTICE,NONEQUIV.ATOMS 9 185 P63cm MODE OF CALC=RELA unit=bohr 14.367588 14.367588 26.178376 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.04900000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.54900000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.40700000 MULT= 4 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.90700000 -2: X=0.66666667 Y=0.33333333 Z=0.40700000 -2: X=0.33333334 Y=0.66666667 Z=0.90700000 Pd NPT= 781 R0=.000010000 RMT= 2.37 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=0.25900000 Y=0.00000000 Z=0.38500000 MULT= 6 ISPLIT= 8 -3: X=0.25900000 Y=0.25900000 Z=0.88500000 -3: X=0.00000000 Y=0.25900000 Z=0.38500000 -3: X=0.74100000 Y=0.00000000 Z=0.88500000 -3: X=0.74100000 Y=0.74100000 Z=0.38500000 -3: X=0.00000000 Y=0.74100000 Z=0.88500000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.63000000 Y=0.00000000 Z=0.28800000 MULT= 6 ISPLIT= 8 -4: X=0.63000000 Y=0.63000000 Z=0.78800000 -4: X=0.00000000 Y=0.63000000 Z=0.28800000 -4: X=0.37000000 Y=0.00000000 Z=0.78800000 -4: X=0.37000000 Y=0.37000000 Z=0.28800000 -4: X=0.00000000 Y=0.37000000 Z=0.78800000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.30600000 Y=0.00000000 Z=0.18000000 MULT= 6 ISPLIT= 8 -5: X=0.30600000 Y=0.30600000 Z=0.68000000 -5: X=0.00000000 Y=0.30600000 Z=0.18000000 -5: X=0.69400000 Y=0.00000000 Z=0.68000000 -5: X=0.69400000 Y=0.69400000 Z=0.18000000 -5: X=0.00000000 Y=0.69400000 Z=0.68000000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.62400000 Y=0.00000000 Z=0.07500000 MULT= 6 ISPLIT= 8 -6: X=0.62400000 Y=0.62400000 Z=0.57500000 -6: X=0.00000000 Y=0.62400000 Z=0.07500000 -6: X=0.37600000 Y=0.00000000 Z=0.57500000 -6: X=0.37600000 Y=0.37600000 Z=0.07500000 -6: X=0.00000000 Y=0.37600000 Z=0.57500000 Pd NPT= 781 R0=.000010000 RMT= 2.37 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.26500000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.76500000 Sb NPT= 781 R0=.000010000 RMT= 2.37 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.21200000 MULT= 4 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.71200000 -8: X=0.66666667 Y=0.33333333 Z=0.21200000 -8: X=0.33333334 Y=0.66666667 Z=0.71200000 Sb NPT= 781 R0=.000010000 RMT= 2.37 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 -9: X=0.66100000 Y=0.00000000 Z=0.48200000 MULT= 6 ISPLIT= 8 -9: X=0.66100000 Y=0.66100000 Z=0.98200000 -9: X=0.00000000 Y=0.66100000 Z=0.48200000 -9: X=0.33900000 Y=0.00000000 Z=0.98200000 -9: X=0.33900000 Y=0.33900000 Z=0.48200000 -9: X=0.00000000 Y=0.33900000 Z=0.98200000 Sb NPT= 781 R0=.000010000 RMT= 2.37 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000