H LATTICE,NONEQUIV.ATOMS 5 176 P63/m MODE OF CALC=RELA unit=bohr 12.963521 12.963521 19.124028 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.05790000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.94210000 -1: X=0.66666666 Y=0.33333333 Z=0.55790000 -1: X=0.33333334 Y=0.66666667 Z=0.44210000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.05 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38470000 Y=0.13010000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.61530000 Y=0.86990000 Z=0.75000000 -3: X=0.25460000 Y=0.38470000 Z=0.75000000 -3: X=0.74540000 Y=0.61530000 Z=0.25000000 -3: X=0.86990000 Y=0.25460000 Z=0.25000000 -3: X=0.13010000 Y=0.74540000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.59360000 Y=0.08690000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.40640000 Y=0.91310000 Z=0.75000000 -4: X=0.50670000 Y=0.59360000 Z=0.75000000 -4: X=0.49330000 Y=0.40640000 Z=0.25000000 -4: X=0.91310000 Y=0.50670000 Z=0.25000000 -4: X=0.08690000 Y=0.49330000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25390000 Y=0.01000000 Z=0.10760000 MULT=12 ISPLIT= 8 -5: X=0.74610000 Y=0.99000000 Z=0.89240000 -5: X=0.24390000 Y=0.25390000 Z=0.60760000 -5: X=0.75610000 Y=0.74610000 Z=0.39240000 -5: X=0.99000000 Y=0.24390000 Z=0.10760000 -5: X=0.01000000 Y=0.75610000 Z=0.89240000 -5: X=0.74610000 Y=0.99000000 Z=0.60760000 -5: X=0.25390000 Y=0.01000000 Z=0.39240000 -5: X=0.75610000 Y=0.74610000 Z=0.10760000 -5: X=0.24390000 Y=0.25390000 Z=0.89240000 -5: X=0.01000000 Y=0.75610000 Z=0.60760000 -5: X=0.99000000 Y=0.24390000 Z=0.39240000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000