B LATTICE,NONEQUIV.ATOMS 2 71 Immm MODE OF CALC=RELA unit=bohr 5.219424 7.383160 15.592130 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 2.48 Z: 74.00000 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=0.34500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.65500000 Pt NPT= 781 R0=.000005000 RMT= 2.40 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000