B LATTICE,NONEQUIV.ATOMS 2 71 Immm MODE OF CALC=RELA unit=bohr 5.293123 7.466308 15.985193 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 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=0.33700000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.66300000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000