B LATTICE,NONEQUIV.ATOMS 5 74 Imma MODE OF CALC=RELA unit=bohr 12.232197 14.840019 20.254085 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.38800000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.61200000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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= 1.95 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= 1.95 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=0.08300000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.91700000 F NPT= 781 R0=.000100000 RMT= 1.76 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=0.25000000 Y=0.57300000 Z=0.11900000 MULT= 8 ISPLIT= 8 -5: X=0.75000000 Y=0.42700000 Z=0.88100000 -5: X=0.25000000 Y=0.07300000 Z=0.88100000 -5: X=0.75000000 Y=0.92700000 Z=0.11900000 -5: X=0.75000000 Y=0.57300000 Z=0.11900000 -5: X=0.25000000 Y=0.42700000 Z=0.88100000 -5: X=0.75000000 Y=0.07300000 Z=0.88100000 -5: X=0.25000000 Y=0.92700000 Z=0.11900000 F NPT= 781 R0=.000100000 RMT= 1.76 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000