R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 16.892264 16.892264 31.936372 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20800000 Y=0.20800000 Z=0.20800000 MULT= 2 ISPLIT= 4 -2: X=0.79200000 Y=0.79200000 Z=0.79200000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17100000 Y=0.39000000 Z=0.66100000 MULT= 6 ISPLIT= 8 -3: X=0.82900000 Y=0.61000000 Z=0.33900000 -3: X=0.39000000 Y=0.66100000 Z=0.17100000 -3: X=0.61000000 Y=0.33900000 Z=0.82900000 -3: X=0.66100000 Y=0.17100000 Z=0.39000000 -3: X=0.33900000 Y=0.82900000 Z=0.61000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41400000 Y=0.04100000 Z=0.85700000 MULT= 6 ISPLIT= 8 -4: X=0.58600000 Y=0.95900000 Z=0.14300000 -4: X=0.04100000 Y=0.85700000 Z=0.41400000 -4: X=0.95900000 Y=0.14300000 Z=0.58600000 -4: X=0.85700000 Y=0.41400000 Z=0.04100000 -4: X=0.14300000 Y=0.58600000 Z=0.95900000 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