B LATTICE,NONEQUIV.ATOMS 8 122 I-42d MODE OF CALC=RELA unit=bohr 22.056883 22.056883 10.767660 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.00 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=0.58020000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.41980000 Z=0.87500000 -2: X=0.41980000 Y=0.75000000 Z=0.12500000 -2: X=0.75000000 Y=0.58020000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.00 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.07020000 Y=0.16190000 Z=0.00220000 MULT= 8 ISPLIT= 8 -3: X=0.16190000 Y=0.92980000 Z=0.99780000 -3: X=0.07020000 Y=0.33810000 Z=0.24780000 -3: X=0.92980000 Y=0.83810000 Z=0.00220000 -3: X=0.83810000 Y=0.42980000 Z=0.25220000 -3: X=0.83810000 Y=0.07020000 Z=0.99780000 -3: X=0.92980000 Y=0.66190000 Z=0.24780000 -3: X=0.16190000 Y=0.57020000 Z=0.25220000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75020000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -4: X=0.25000000 Y=0.24980000 Z=0.87500000 -4: X=0.24980000 Y=0.75000000 Z=0.12500000 -4: X=0.75000000 Y=0.75020000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.41070000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.58930000 Z=0.87500000 -5: X=0.58930000 Y=0.75000000 Z=0.12500000 -5: X=0.75000000 Y=0.41070000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.31220000 Y=0.07370000 Z=0.04220000 MULT= 8 ISPLIT= 8 -6: X=0.07370000 Y=0.68780000 Z=0.95780000 -6: X=0.31220000 Y=0.42630000 Z=0.20780000 -6: X=0.68780000 Y=0.92630000 Z=0.04220000 -6: X=0.92630000 Y=0.18780000 Z=0.29220000 -6: X=0.92630000 Y=0.31220000 Z=0.95780000 -6: X=0.68780000 Y=0.57370000 Z=0.20780000 -6: X=0.07370000 Y=0.81220000 Z=0.29220000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.35100000 Y=0.31570000 Z=0.30210000 MULT= 8 ISPLIT= 8 -7: X=0.31570000 Y=0.64900000 Z=0.69790000 -7: X=0.35100000 Y=0.18430000 Z=0.94790000 -7: X=0.64900000 Y=0.68430000 Z=0.30210000 -7: X=0.68430000 Y=0.14900000 Z=0.55210000 -7: X=0.68430000 Y=0.35100000 Z=0.69790000 -7: X=0.64900000 Y=0.81570000 Z=0.94790000 -7: X=0.31570000 Y=0.85100000 Z=0.55210000 B NPT= 781 R0=.000100000 RMT= 1.26 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00080000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -8: X=0.25000000 Y=0.99920000 Z=0.87500000 -8: X=0.99920000 Y=0.75000000 Z=0.12500000 -8: X=0.75000000 Y=0.00080000 Z=0.87500000 B NPT= 781 R0=.000100000 RMT= 1.26 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000