R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.520440 9.520440 27.053317 90.000000 90.000000120.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.15 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 1.94 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39080000 Y=0.77430000 Z=0.07100000 MULT= 6 ISPLIT= 8 -3: X=0.60920000 Y=0.22570000 Z=0.92900000 -3: X=0.77430000 Y=0.07100000 Z=0.39080000 -3: X=0.22570000 Y=0.92900000 Z=0.60920000 -3: X=0.07100000 Y=0.39080000 Z=0.77430000 -3: X=0.92900000 Y=0.60920000 Z=0.22570000 F NPT= 781 R0=.000100000 RMT= 1.67 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000