H LATTICE,NONEQUIV.ATOMS 3 147 P-3 MODE OF CALC=RELA unit=bohr 12.415501 12.415501 11.640713 90.000000 90.000000120.000000 ATOM -1: X=0.36500000 Y=0.05000000 Z=0.26000000 MULT= 6 ISPLIT= 8 -1: X=0.63500000 Y=0.95000000 Z=0.74000000 -1: X=0.95000000 Y=0.31500000 Z=0.26000000 -1: X=0.05000000 Y=0.68500000 Z=0.74000000 -1: X=0.68500000 Y=0.63500000 Z=0.26000000 -1: X=0.31500000 Y=0.36500000 Z=0.74000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 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= 1 ISPLIT= 4 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 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.08000000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.92000000 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