B LATTICE,NONEQUIV.ATOMS 5 74 Imma MODE OF CALC=RELA unit=bohr 11.973305 14.465854 20.172826 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.38980000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.61020000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 1.92 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=0.25000000 Y=0.25000000 Z=0.75000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 1.92 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.09080000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.90920000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25910000 Y=0.57020000 Z=0.12050000 MULT= 8 ISPLIT= 8 -5: X=0.74090000 Y=0.42980000 Z=0.87950000 -5: X=0.25910000 Y=0.07020000 Z=0.87950000 -5: X=0.74090000 Y=0.92980000 Z=0.12050000 -5: X=0.74090000 Y=0.57020000 Z=0.12050000 -5: X=0.25910000 Y=0.42980000 Z=0.87950000 -5: X=0.74090000 Y=0.07020000 Z=0.87950000 -5: X=0.25910000 Y=0.92980000 Z=0.12050000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000