H LATTICE,NONEQUIV.ATOMS 3 186 P63mc MODE OF CALC=RELA unit=bohr 8.679512 8.679512 13.609808 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.03210000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.53210000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.19240000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.69240000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.80060000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.30060000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000