H LATTICE,NONEQUIV.ATOMS 5 176 P63/m MODE OF CALC=RELA unit=bohr 13.772324 13.772324 19.789212 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.06150000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.93850000 -1: X=0.66666666 Y=0.33333333 Z=0.56150000 -1: X=0.33333334 Y=0.66666667 Z=0.43850000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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= 2.08 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=0.38270000 Y=0.14950000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.61730000 Y=0.85050000 Z=0.75000000 -3: X=0.23320000 Y=0.38270000 Z=0.75000000 -3: X=0.76680000 Y=0.61730000 Z=0.25000000 -3: X=0.85050000 Y=0.23320000 Z=0.25000000 -3: X=0.14950000 Y=0.76680000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.57300000 Y=0.06570000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.42700000 Y=0.93430000 Z=0.75000000 -4: X=0.50730000 Y=0.57300000 Z=0.75000000 -4: X=0.49270000 Y=0.42700000 Z=0.25000000 -4: X=0.93430000 Y=0.50730000 Z=0.25000000 -4: X=0.06570000 Y=0.49270000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.23770000 Y=0.02160000 Z=0.11670000 MULT=12 ISPLIT= 8 -5: X=0.76230000 Y=0.97840000 Z=0.88330000 -5: X=0.21610000 Y=0.23770000 Z=0.61670000 -5: X=0.78390000 Y=0.76230000 Z=0.38330000 -5: X=0.97840000 Y=0.21610000 Z=0.11670000 -5: X=0.02160000 Y=0.78390000 Z=0.88330000 -5: X=0.76230000 Y=0.97840000 Z=0.61670000 -5: X=0.23770000 Y=0.02160000 Z=0.38330000 -5: X=0.78390000 Y=0.76230000 Z=0.11670000 -5: X=0.21610000 Y=0.23770000 Z=0.88330000 -5: X=0.02160000 Y=0.78390000 Z=0.61670000 -5: X=0.97840000 Y=0.21610000 Z=0.38330000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000