R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 24.844230 24.844230 10.765765 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= 2.50000 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 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.27700000 Y=0.44000000 Z=0.94900000 MULT= 6 ISPLIT= 8 -3: X=0.72300000 Y=0.56000000 Z=0.05100000 -3: X=0.44000000 Y=0.94900000 Z=0.27700000 -3: X=0.56000000 Y=0.05100000 Z=0.72300000 -3: X=0.94900000 Y=0.27700000 Z=0.44000000 -3: X=0.05100000 Y=0.72300000 Z=0.56000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.47400000 Y=0.21800000 Z=0.09700000 MULT= 6 ISPLIT= 8 -4: X=0.52600000 Y=0.78200000 Z=0.90300000 -4: X=0.21800000 Y=0.09700000 Z=0.47400000 -4: X=0.78200000 Y=0.90300000 Z=0.52600000 -4: X=0.09700000 Y=0.47400000 Z=0.21800000 -4: X=0.90300000 Y=0.52600000 Z=0.78200000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000