B LATTICE,NONEQUIV.ATOMS 2 71 Immm MODE OF CALC=RELA unit=bohr 5.192967 7.398278 15.567564 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Mo NPT= 781 R0=.000010000 RMT= 2.44 Z: 42.00000 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=0.34000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.66000000 Pt NPT= 781 R0=.000005000 RMT= 2.48 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000