H LATTICE,NONEQUIV.ATOMS 3 193 P63/mcm MODE OF CALC=RELA unit=bohr 16.400933 16.400933 11.997871 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.75500000 Y=0.00000000 Z=0.75000000 -2: X=0.24500000 Y=0.24500000 Z=0.75000000 -2: X=0.75500000 Y=0.75500000 Z=0.25000000 -2: X=0.00000000 Y=0.24500000 Z=0.25000000 -2: X=0.00000000 Y=0.75500000 Z=0.75000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.60500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.39500000 Y=0.00000000 Z=0.75000000 -3: X=0.60500000 Y=0.60500000 Z=0.75000000 -3: X=0.39500000 Y=0.39500000 Z=0.25000000 -3: X=0.00000000 Y=0.60500000 Z=0.25000000 -3: X=0.00000000 Y=0.39500000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.00000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000